138	486	961	0:SP3_SP3_SP3	N[3,6]	C[3,5]	S[6]	4:4:4:	4:3:3:1:	3:2:1:1:	C[3,5,6]-4:C[3,5]-4:S[6]-4:	C[3,5,6]-4:N[3,6]-3:C[5]-3:H-1:	N[3,6]-3:O[6]-2:O-1:O-1:	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO)	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H)	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5](C[3,5,6]C[5,6]N[3,6]H)(N[3,6]C[3,5,6]S[6])(C[5]O[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|O<1>}	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2{1|C<3>,1|C<4>,4|H<1>}	128.3150	0.000	1	128.3150	0.000	1	128.3150	0.000	1	128.3150	0.000	1	128.3150	0.000	1	123.2785	50.733	2
138	486	961	0:SP3_SP3_SP3	N[3,6]	C[3]	S[6]	4:4:4:	4:3:3:1:	3:2:1:1:	C[3,6]-4:C[3]-4:S[6]-4:	C[3,6]-4:N[3,6]-3:C-3:H-1:	N[3,6]-3:O[6]-2:O-1:O-1:	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO){2|C<3>}	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2{2|H<1>,3|C<3>}	118.2420	0.000	1	118.2420	0.000	1	118.2420	0.000	1	118.2420	0.000	1	118.2420	0.000	1	123.2785	50.733	2
138	486	961	6:SP3_SP3_SP3	N[3,6]	C[3,5,6]	S[6]	4:4:4:	4:3:4:1:	3:2:1:1:	C[3,5,6]-4:C[3,5]-4:S[6]-4:	C[3,5]-4:N[3,6]-3:C[5,6]-4:H-1:	N[3,6]-3:O[6]-2:O-1:O-1:	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO)	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H)	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2	N[3,6](C[3,5,6]C[3,5]C[5,6]H)(C[3,5]C[3,5,6]C[5]H)(S[6]O[6]OO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[3,5,6](C[3,5]N[3,6]C[5]H)(N[3,6]C[3,5]S[6])(C[5,6]C[6]O[5]H)(H){1|O<2>,2|H<1>,3|O<1>}	S[6](N[3,6]C[3,5,6]C[3,5])(O[6]C[6])(O)2{1|C<3>,1|C<4>,4|H<1>}	122.6210	0.000	1	122.6210	0.000	1	122.6210	0.000	1	122.6210	0.000	1	122.6210	0.000	1	120.0265	13.463	2
138	486	961	6:SP3_SP3_SP3	N[3,6]	C[3,6]	S[6]	4:4:4:	3:3:4:1:	3:2:1:1:	C[3,6]-4:C[3]-4:S[6]-4:	C[6,6a]-3:N[3,6]-3:C[3]-4:H-1:	N[3,6]-3:O[6]-2:O-1:O-1:	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO)	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H)	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2	N[3,6](C[3,6]C[6,6a]C[3]H)(C[3]C[3,6]CH)(S[6]O[6]OO){2|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[3]S[6])(C[3]N[3,6]CH)(H){1|H<1>,1|O<2>,2|C<3>,2|O<1>}	S[6](N[3,6]C[3,6]C[3])(O[6]C[6,6a])(O)2{2|H<1>,3|C<3>}	117.4320	0.000	1	117.4320	0.000	1	117.4320	0.000	1	117.4320	0.000	1	117.4320	0.000	1	120.0265	13.463	2
138	486	962	3:SP3_SP3_SP3	N[3,5]	C[3,5]	O[3]	4:4:2:	3:3:3:2:	4:3:	C[3,5]-4:S[5]-4:O[3]-2:	C[5,6a]-3:N[3,5]-3:C[6a]-3:O[3]-2:	C[3,5]-4:N[3,5]-3:	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5])	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]O[3]S[5])(C[6a]C[6a]2)(O[3]N[3,5])	O[3](C[3,5]C[5,6a]N[3,5]C[6a])(N[3,5]C[3,5]S[5])	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5]){4|C<3>}	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]O[3]S[5])(C[6a]C[6a]2)(O[3]N[3,5]){2|H<1>,2|O<1>,5|C<3>}	O[3](C[3,5]C[5,6a]N[3,5]C[6a])(N[3,5]C[3,5]S[5]){2|O<1>,4|C<3>}	57.6419	0.000	1	57.6419	0.000	1	57.6419	0.000	1	57.6419	0.000	1	57.6419	0.000	1	57.6304	0.275	10
138	486	962	3:SP3_SP3_SP3	N[3,6]	C[3,6]	O[3]	4:4:2:	3:3:2:1:	4:3:	C[3,6]-4:C[6]-4:O[3]-2:	C[6,6a]-3:N[3,6]-3:O[3]-2:H-1:	C[3,6]-4:N[3,6]-3:	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6])	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3])(O[3]N[3,6])(H)	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6])	N[3,6](C[3,6]C[6,6a]O[3]H)(C[6]C[6]CH)(O[3]C[3,6]){1|H<1>,3|C<3>}	C[3,6](C[6,6a]C[6,6a]C[6a])(N[3,6]C[6]O[3])(O[3]N[3,6])(H){2|C<3>,2|C<4>,2|H<1>}	O[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]C[6]){1|H<1>,2|C<3>,2|C<4>}	57.6063	0.636	2	57.6063	0.405	2	57.6063	0.405	2	57.6063	0.405	2	57.6063	0.405	2	57.6304	0.275	10
138	486	962	3:SP3_SP3_SP3	N[3]	C[3]	O[3]	4:2:4:	3:3:2:1:	4:3:	C[3]-4:O[3]-2:C-4:	C[6a]-3:N[3]-3:O[3]-2:H-1:	C[3]-4:N[3]-3:	N[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)	C[3](C[6a]C[6a,6a]C[6a])(N[3]O[3]C)(O[3]N[3])(H)	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C)	N[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3){2|C<3>}	C[3](C[6a]C[6a,6a]C[6a])(N[3]O[3]C)(O[3]N[3])(H){1|H<1>,3|C<3>}	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C){2|C<3>}	58.1440	0.158	3	58.1440	0.025	3	58.1440	0.025	3	58.1440	0.025	3	57.6356	0.345	7	57.6304	0.275	10
138	486	962	3:SP3_SP3_SP3	N[3]	C[3]	O[3]	4:4:2:	3:2:4:4:	4:3:	C[3]-4:P-4:O[3]-2:	N[3]-3:O[3]-2:C-4:C-4:	C[3]-4:N[3]-3:	N[3](C[3]O[3]CC)(PC[6a]2O)(O[3]C[3])	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	O[3](C[3]N[3]CC)(N[3]C[3]P)	N[3](C[3]O[3]CC)(PC[6a]2O)(O[3]C[3])	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	O[3](C[3]N[3]CC)(N[3]C[3]P)	57.7647	0.000	1	57.7647	0.000	1	57.7647	0.000	1	57.7647	0.000	1	57.6356	0.345	7	57.6304	0.275	10
138	486	962	3:SP3_SP3_SP3	N[3]	C[3]	O[3]	4:4:2:	3:3:2:1:	4:3:	C[3]-4:C-4:O[3]-2:	C[6a]-3:N[3]-3:O[3]-2:H-1:	C[3]-4:N[3]-3:	N[3](C[3]C[6a]O[3]H)(CC[6a]CH)(O[3]C[3])	C[3](C[6a]C[6a]N[6a])(N[3]O[3]C)(O[3]N[3])(H)	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C)	N[3](C[3]C[6a]O[3]H)(CC[6a]CH)(O[3]C[3]){1|C<3>,1|N<2>}	C[3](C[6a]C[6a]N[6a])(N[3]O[3]C)(O[3]N[3])(H){1|H<1>,2|C<3>}	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C){1|C<3>,1|N<2>}	57.0996	0.000	1	57.0996	0.000	1	57.0996	0.000	1	57.0996	0.000	1	57.6356	0.345	7	57.6304	0.275	10
138	486	962	3:SP3_SP3_SP3	N[3]	C[3]	O[3]	4:4:2:	3:3:3:2:	4:3:	C[3]-4:C-4:O[3]-2:	C[6a]-3:C[6a]-3:N[3]-3:O[3]-2:	C[3]-4:N[3]-3:	N[3](C[3]C[6a]2O[3])(CC[6a]CH)(O[3]C[3])	C[3](C[6a]C[6a]N[6a])2(N[3]O[3]C)(O[3]N[3])	O[3](C[3]C[6a]2N[3])(N[3]C[3]C)	N[3](C[3]C[6a]2O[3])(CC[6a]CH)(O[3]C[3]){2|C<3>,2|N<2>}	C[3](C[6a]C[6a]N[6a])2(N[3]O[3]C)(O[3]N[3]){2|H<1>,4|C<3>}	O[3](C[3]C[6a]2N[3])(N[3]C[3]C){2|C<3>,2|N<2>}	57.0765	0.560	2	57.0765	0.314	2	57.0765	0.314	2	57.0765	0.314	2	57.6356	0.345	7	57.6304	0.275	10
138	486	992	0:SP3_SP3_SP3	N[3]	C[3]	P	4:4:2:	3:2:4:4:	3:3:3:1:	C[3]-4:P-4:O[3]-2:	N[3]-3:O[3]-2:C-4:C-4:	N[3]-3:C[6a]-3:C[6a]-3:O-1:	N[3](C[3]O[3]CC)(PC[6a]2O)(O[3]C[3])	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	P(N[3]C[3]O[3])(C[6a]C[6a]2)2(O)	N[3](C[3]O[3]CC)(PC[6a]2O)(O[3]C[3])	C[3](N[3]O[3]P)(O[3]N[3])(CC3)(CH3)	P(N[3]C[3]O[3])(C[6a]C[6a]2)2(O)	127.2060	0.000	1	127.2060	0.000	1	127.2060	0.000	1	127.2060	0.000	1	127.2060	0.000	1	127.2060	0.000	1
138	490	654	0:SP2_SP3_SP3	N[3]	C	B[3,3]	5:4:4:	3:4:4:4:	5:4:3:3:	Ga[3,3,4]-5:B[3,3]-4:C-4:	N[3]-3:C-4:C-4:C-4:	Ga[3,3,4]-5:N[3,4]-4:N[3]-3:C[6a]-3:	N[3](Ga[3,3,4]B[3,3]N[3,4]N[4]Cl)(B[3,3]Ga[3,3,4]N[3,4]C[6a])(CC3)	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	B[3,3](Ga[3,3,4]N[3,4]N[3]N[4]Cl)(N[3,4]Ga[3,3,4]Ga[4]C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2)	N[3](Ga[3,3,4]B[3,3]N[3,4]N[4]Cl)(B[3,3]Ga[3,3,4]N[3,4]C[6a])(CC3){1|Ga<4>,1|H<1>,2|C<3>,2|C<4>}	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	B[3,3](Ga[3,3,4]N[3,4]N[3]N[4]Cl)(N[3,4]Ga[3,3,4]Ga[4]C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2){2|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	133.9020	0.000	1	133.9020	0.000	1	133.9020	0.000	1	133.9020	0.000	1	133.9020	0.000	1	143.7445	193.750	2
138	490	654	0:SP2_SP3_SP3	N[3]	C	B[3]	4:3:4:	3:4:4:4:	3:3:3:4:	B[3]-4:C[3]-3:C-4:	N[3]-3:C-4:C-4:C-4:	C[3]-3:C[5]-3:N[3]-3:C-4:	N[3](B[3]C[3]C[5]C)(C[3]B[3]Mn)(CC3)	C(N[3]B[3]C[3])(CH3)3	B[3](C[3]N[3]Mn)(C[5]N[5]2)(N[3]C[3]C)(CC3)	N[3](B[3]C[3]C[5]C)(C[3]B[3]Mn)(CC3){2|N<3>}	C(N[3]B[3]C[3])(CH3)3	B[3](C[3]N[3]Mn)(C[5]N[5]2)(N[3]C[3]C)(CC3){2|C<3>,2|C<4>}	153.5870	0.000	1	153.5870	0.000	1	153.5870	0.000	1	153.5870	0.000	1	153.5870	0.000	1	143.7445	193.750	2
138	490	654	0:SP3_SP3_SP3	N[3]	C	B[3,3]	4:5:4:	3:4:4:4:	5:4:3:3:	B[3,3]-4:Ga[3,3,4]-5:C-4:	N[3]-3:C-4:C-4:C-4:	Ga[3,3,4]-5:N[3,4]-4:N[3]-3:C[6a]-3:	N[3](B[3,3]Ga[3,3,4]N[3,4]C[6a])(Ga[3,3,4]B[3,3]N[3,4]2Cl)(CC3)	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	B[3,3](Ga[3,3,4]N[3,4]2N[3]Cl)(N[3,4]Ga[3,3,4]2C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2)	N[3](B[3,3]Ga[3,3,4]N[3,4]C[6a])(Ga[3,3,4]B[3,3]N[3,4]2Cl)(CC3){1|Ga<5>,1|B<4>,2|C<3>,2|C<4>}	C(N[3]Ga[3,3,4]B[3,3])(CH3)3	B[3,3](Ga[3,3,4]N[3,4]2N[3]Cl)(N[3,4]Ga[3,3,4]2C)(N[3]Ga[3,3,4]C)(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	131.8950	0.000	1	131.8950	0.000	1	131.8950	0.000	1	131.8950	0.000	1	131.8950	0.000	1	125.4820	82.253	2
138	490	654	0:SP3_SP3_SP3	N[3]	C	B[3,5]	6:4:4:	3:4:4:4:	6:3:2:2:	Nb[3,6]-6:B[3,5]-4:C-4:	N[3]-3:C-4:C-4:C-4:	Nb[3,6]-6:N[3]-3:O[5]-2:O[5]-2:	N[3](Nb[3,6]B[3,5]N[6]2HN)(B[3,5]Nb[3,6]O[5]2)(CC3)	C(N[3]Nb[3,6]B[3,5])(CH3)3	B[3,5](Nb[3,6]N[3]N[6]2HN)(N[3]Nb[3,6]C)(O[5]C[5])2	N[3](Nb[3,6]B[3,5]N[6]2HN)(B[3,5]Nb[3,6]O[5]2)(CC3){2|C<4>,4|C<3>}	C(N[3]Nb[3,6]B[3,5])(CH3)3	B[3,5](Nb[3,6]N[3]N[6]2HN)(N[3]Nb[3,6]C)(O[5]C[5])2{4|C<3>,4|C<4>}	119.0690	0.000	1	119.0690	0.000	1	119.0690	0.000	1	119.0690	0.000	1	119.0690	0.000	1	125.4820	82.253	2
138	490	778	0:SP3_SP3_SPD5	N[3]	C	C[3,5]	6:5:4:	3:4:4:4:	6:3:3:3:1:	Nb[3,5,5]-6:C[3,5]-5:C-4:	N[3]-3:C-4:C-4:C-4:	Nb[3,5,5]-6:N[3]-3:C[6a]-3:C[5]-3:H-1:	N[3](Nb[3,5,5]C[3,5]C[5]N[5]O[5]N)(C[3,5]Nb[3,5,5]C[6a]C[5]H)(CC3)	C(N[3]Nb[3,5,5]C[3,5])(CH3)3	C[3,5](Nb[3,5,5]C[5]N[3]N[5]O[5]N)(N[3]Nb[3,5,5]C)(C[6a]C[6a]2)(C[5]C[5]H)(H)	N[3](Nb[3,5,5]C[3,5]C[5]N[5]O[5]N)(C[3,5]Nb[3,5,5]C[6a]C[5]H)(CC3){1|C<4>,1|H<1>,6|C<3>}	C(N[3]Nb[3,5,5]C[3,5])(CH3)3	C[3,5](Nb[3,5,5]C[5]N[3]N[5]O[5]N)(N[3]Nb[3,5,5]C)(C[6a]C[6a]2)(C[5]C[5]H)(H){1|C<4>,2|H<1>,6|C<3>}	120.9760	0.267	2	120.9760	0.071	2	120.9760	0.071	2	120.9760	0.071	2	120.9760	0.071	2	120.9760	0.071	2
138	490	865	0:SP3_SP3_SP3	N[3]	C	P[3]	7:4:4:	3:4:4:1:	7:3:3:3:	Nb[3x3]-7:P[3]-4:C-4:	N[3]-3:C-4:C-4:H-1:	Nb[3x3]-7:N[3]-3:C[6a]-3:C[6a]-3:	N[3](Nb[3x3]N[3]2P[3]3Cl)(P[3]Nb[3x3]C[6a]2)(CCCH)	C(N[3]Nb[3x3]P[3])(CH3)2(H)	P[3](Nb[3x3]N[3]3P[3]2Cl)(N[3]Nb[3x3]C)(C[6a]C[6a]2)2	N[3](Nb[3x3]N[3]2P[3]3Cl)(P[3]Nb[3x3]C[6a]2)(CCCH){2|C<4>,8|C<3>}	C(N[3]Nb[3x3]P[3])(CH3)2(H)	P[3](Nb[3x3]N[3]3P[3]2Cl)(N[3]Nb[3x3]C)(C[6a]C[6a]2)2{2|C<4>,4|H<1>,8|C<3>}	128.1790	4.531	3	128.1790	20.527	3	128.1790	20.527	3	128.1790	20.527	3	128.1790	20.527	3	128.1790	20.527	3
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	4:3:4:	3:3:1:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[6a]-3:N[3]-3:H-1:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]HH)	C(C[6a]C[6a]2)(N[3]C[3]2)(H)2	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	117.6540	0.000	1	117.6540	0.000	1	117.6540	0.000	1	117.6540	0.000	1	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[6a]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	118.3410	0.000	1	118.3410	0.000	1	118.1330	0.087	2	118.1330	0.087	2	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[6a]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CHH)	117.9250	0.000	1	117.9250	0.000	1	118.1330	0.087	2	118.1330	0.087	2	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	4:3:4:	3:4:4:4:	4:3:3:	Si[3]-4:C[3]-3:C-4:	N[3]-3:C-4:C-4:C-4:	Si[3]-4:C[6a]-3:N[3]-3:	N[3](Si[3]C[6a]C[3]Mo)(C[3]C[6a]Si[3])(CC3)	C(N[3]Si[3]C[3])(CCHH)(CH3)2	C[3](Si[3]C[6a]N[3]Mo)(C[6a]C[6a]2)(N[3]Si[3]C)	N[3](Si[3]C[6a]C[3]Mo)(C[3]C[6a]Si[3])(CC3){4|C<3>}	C(N[3]Si[3]C[3])(CCHH)(CH3)2	C[3](Si[3]C[6a]N[3]Mo)(C[6a]C[6a]2)(N[3]Si[3]C){2|C<4>,4|C<3>}	133.6050	0.000	1	133.6050	0.000	1	133.6050	0.000	1	133.6050	0.000	1	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	5:3:4:	3:4:4:4:	5:3:3:	Nb[3]-5:C[3]-3:C-4:	N[3]-3:C-4:C-4:C-4:	Nb[3]-5:N[3]-3:N-3:	N[3](Nb[3]C[3]N3)(C[3]Nb[3]N)(CC3)	C(N[3]Nb[3]C[3])(CH3)3	C[3](Nb[3]N[3]N3)(N[3]Nb[3]C)(NCC)	N[3](Nb[3]C[3]N3)(C[3]Nb[3]N)(CC3)	C(N[3]Nb[3]C[3])(CH3)3	C[3](Nb[3]N[3]N3)(N[3]Nb[3]C)(NCC)	139.1760	0.000	1	139.1760	0.000	1	139.1760	0.000	1	139.1760	0.000	1	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	6:3:4:	3:3:1:1:	6:3:4:	Nb[3,6]-6:C[3]-3:C-4:	N[3]-3:C[6a]-3:H-1:H-1:	Nb[3,6]-6:N[3]-3:C-4:	N[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C)(CC[6a]HH)	C(N[3]Nb[3,6]C[3])(C[6a]C[6a]2)(H)2	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH)	N[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C)(CC[6a]HH){4|C<3>}	C(N[3]Nb[3,6]C[3])(C[6a]C[6a]2)(H)2	C[3](Nb[3,6]N[3]N[6]2CN)(N[3]Nb[3,6]C)(CC[6a]HH){4|C<3>}	127.2290	0.167	2	127.2290	0.028	2	127.2290	0.028	2	127.2290	0.028	2	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP2_SP2_SP3	N[3]	C	C[3]	7:3:4:	3:4:4:4:	7:3:3:	Nb[3,6]-7:C[3]-3:C-4:	N[3]-3:C-4:C-4:C-4:	Nb[3,6]-7:N[3]-3:C[6a]-3:	N[3](Nb[3,6]C[3]N[6]2F3)(C[3]Nb[3,6]C[6a])(CC3)	C(N[3]Nb[3,6]C[3])(CH3)3	C[3](Nb[3,6]N[3]N[6]2F3)(N[3]Nb[3,6]C)(C[6a]C[6a]2)	N[3](Nb[3,6]C[3]N[6]2F3)(C[3]Nb[3,6]C[6a])(CC3){6|C<3>}	C(N[3]Nb[3,6]C[3])(CH3)3	C[3](Nb[3,6]N[3]N[6]2F3)(N[3]Nb[3,6]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	137.5850	0.190	2	137.5850	0.036	2	137.5850	0.036	2	137.5850	0.036	2	128.4810	80.134	9	128.4810	80.134	9
138	490	902	0:SP3_SP2_SP3	N[3]	C	C[3]	4:3:4:	3:3:4:1:	4:3:3:	C[3]-4:C[3]-3:C-4:	C[6a]-3:N[3]-3:C-4:H-1:	C[3]-4:N[3]-3:C-3:	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	N[3](C[3]C[3]CH)(C[3]C[3]C)(CC[6a]CH)	C(C[6a]C[6a]2)(N[3]C[3]2)(CH3)(H)	C[3](C[3]N[3]CH)(N[3]C[3]C)(CCH)	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	114.8110	0.000	1	122.9690	133.106	2	122.9690	133.106	2
138	490	902	0:SP3_SP2_SP3	N[3]	C	C[3]	4:3:4:	3:4:4:1:	4:3:2:	P[3]-4:C[3]-3:C-4:	N[3]-3:C-4:C-4:H-1:	P[3]-4:N[3]-3:N-2:	N[3](P[3]C[3]C[5]W)(C[3]P[3]N)(CCCH)	C(N[3]C[3]P[3])(CH3)2(H)	C[3](P[3]C[5]N[3]W)(N[3]P[3]C)(NC)	N[3](P[3]C[3]C[5]W)(C[3]P[3]N)(CCCH){1|C<4>,2|C<3>}	C(N[3]C[3]P[3])(CH3)2(H)	C[3](P[3]C[5]N[3]W)(N[3]P[3]C)(NC){1|C<4>,2|C<3>}	131.1270	0.000	1	131.1270	0.000	1	131.1270	0.000	1	131.1270	0.000	1	122.9690	133.106	2	122.9690	133.106	2
138	490	962	0:SP3_SP3_SP3	N[3]	C	O[3]	4:2:4:	3:1:1:1:	4:3:	C[3]-4:O[3]-2:C-4:	N[3]-3:H-1:H-1:H-1:	C[3]-4:N[3]-3:	N[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3)	C(N[3]C[3]O[3])(H)3	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C)	N[3](C[3]C[6a]O[3]H)(O[3]C[3])(CH3){2|C<3>}	C(N[3]C[3]O[3])(H)3	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C){2|C<3>}	107.6640	0.283	4	107.6640	0.080	4	107.6640	0.080	4	107.6640	0.080	4	108.2176	1.159	7	108.2176	1.159	7
138	490	962	0:SP3_SP3_SP3	N[3]	C	O[3]	4:4:2:	3:3:4:1:	4:3:	C[3]-4:C-4:O[3]-2:	N[3]-3:C[6a]-3:C-4:H-1:	C[3]-4:N[3]-3:	N[3](C[3]C[6a]2O[3])(CC[6a]CH)(O[3]C[3])	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	O[3](C[3]C[6a]2N[3])(N[3]C[3]C)	N[3](C[3]C[6a]2O[3])(CC[6a]CH)(O[3]C[3]){2|C<3>,2|N<2>}	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	O[3](C[3]C[6a]2N[3])(N[3]C[3]C){2|C<3>,2|N<2>}	109.6030	1.157	2	109.6030	1.338	2	108.9557	1.926	3	108.9557	1.926	3	108.2176	1.159	7	108.2176	1.159	7
138	490	962	0:SP3_SP3_SP3	N[3]	C	O[3]	4:4:2:	3:3:4:1:	4:3:	C[3]-4:C-4:O[3]-2:	N[3]-3:C[6a]-3:C-4:H-1:	C[3]-4:N[3]-3:	N[3](C[3]C[6a]O[3]H)(CC[6a]CH)(O[3]C[3])	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C)	N[3](C[3]C[6a]O[3]H)(CC[6a]CH)(O[3]C[3]){1|C<3>,1|N<2>}	C(N[3]C[3]O[3])(C[6a]C[6a]2)(CH3)(H)	O[3](C[3]C[6a]N[3]H)(N[3]C[3]C){1|C<3>,1|N<2>}	107.6610	0.000	1	107.6610	0.000	1	108.9557	1.926	3	108.9557	1.926	3	108.2176	1.159	7	108.2176	1.159	7
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	3:3:5:3:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3](Ge[3,3]B[3,3]N[3]CC)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CC)(NCC)	N[3](Ge[3,3]B[3,3]N[3]CC)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CC)(NCC){4|C<3>}	133.3610	0.560	2	133.3610	0.314	2	133.2300	2.256	9	133.2300	2.256	9	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	3:3:5:3:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3](Ge[3,3]B[3,3]N[3]CI)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CI)(NCC)	N[3](Ge[3,3]B[3,3]N[3]CI)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,1|C<4>,1|I<1>,2|H<1>,2|N<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CI)(NCC){4|C<3>}	133.9305	3.263	2	133.9305	10.649	2	133.2300	2.256	9	133.2300	2.256	9	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	3:3:5:3:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3](Ge[3,3]B[3,3]N[3]II)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2II)(NCC)	N[3](Ge[3,3]B[3,3]N[3]II)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,2|I<1>,2|N<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2II)(NCC){4|C<3>}	133.4820	0.602	2	133.4820	0.363	2	133.2300	2.256	9	133.2300	2.256	9	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	3:3:5:3:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC)	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,2|N<3>,2|S<2>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC){4|C<3>}	133.2290	0.000	1	133.2290	0.000	1	133.2300	2.256	9	133.2300	2.256	9	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	3:3:5:3:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3](Ge[3,3]B[3,3]N[3]Te2)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2Te2)(NCC)	N[3](Ge[3,3]B[3,3]N[3]Te2)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{2|Te<2>,1|C<3>,2|H<1>,2|N<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2Te2)(NCC){4|C<3>}	132.1470	1.797	2	132.1470	3.231	2	133.2300	2.256	9	133.2300	2.256	9	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,1|O<2>,2|N<3>,3|C<4>,4|C<3>}	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC){1|B<4>,1|C<4>,1|O<2>,2|N<3>,5|C<3>}	130.9430	4.827	2	133.1577	10.111	6	133.2314	7.285	8	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,2|C<4>,2|N<3>,5|C<3>}	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,2|C<3>,2|H<1>,2|N<3>}	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC){1|B<4>,2|N<3>,6|C<3>}	134.2650	2.045	4	133.1577	10.111	6	133.2314	7.285	8	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]N[3]O[4])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3,3,4]Ge[3,3,4]N[3]2O[4])(N[3]Ge[3,3,4]C[6a])2(NCC)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]N[3]O[4])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,2|N<3>,3|C<3>,3|C<4>}	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,1|C<3>,1|O<2>,2|H<1>,2|N<3>}	B[3,3](Ge[3,3,4]Ge[3,3,4]N[3]2O[4])(N[3]Ge[3,3,4]C[6a])2(NCC){1|B<4>,1|C<4>,2|N<3>,4|C<3>}	133.4525	0.555	2	133.4525	0.308	2	133.2314	7.285	8	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,5]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3,3,5]B[3,3]C[5]2N[3])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3,3,5]C[5]2N[3]2)(N[3]Ge[3,3,5]C[6a])2(NCC)	N[3](Ge[3,3,5]B[3,3]C[5]2N[3])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){2|C<4>,4|H<1>,5|C<3>}	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|C<4>,2|H<1>,2|N<3>}	B[3,3](Ge[3,3,5]C[5]2N[3]2)(N[3]Ge[3,3,5]C[6a])2(NCC){4|H<1>,6|C<3>}	135.2755	2.130	4	135.2755	4.538	4	132.0747	17.392	12	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,5]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3,3,5]B[3,3]Ge[5]N[3]N[5])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3,3,5]Ge[5]N[3]2N[5])(N[3]Ge[3,3,5]C[6a])2(NCC)	N[3](Ge[3,3,5]B[3,3]Ge[5]N[3]N[5])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){1|B<3>,1|C<2>,1|N<3>,2|C<4>,4|C<3>}	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2{1|Ge<3>,1|C<3>,2|H<1>,3|N<3>}	B[3,3](Ge[3,3,5]Ge[5]N[3]2N[5])(N[3]Ge[3,3,5]C[6a])2(NCC){1|B<3>,1|C<2>,1|N<3>,5|C<3>}	132.1195	4.273	4	132.1195	18.260	4	132.0747	17.392	12	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,5]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3,3,5]B[3,3]N[3]N[5]2)(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3,3,5]N[3]2N[5]2)(N[3]Ge[3,3,5]C[6a])2(NCC)	N[3](Ge[3,3,5]B[3,3]N[3]N[5]2)(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){2|C<4>,7|C<3>}	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,4|N<3>}	B[3,3](Ge[3,3,5]N[3]2N[5]2)(N[3]Ge[3,3,5]C[6a])2(NCC){8|C<3>}	128.8290	3.642	4	128.8290	13.264	4	132.0747	17.392	12	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	5:3:3:3:	Ge[3x3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3x3]-5:N[3]-3:N[3]-3:N-3:	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)(B[3,3]Ge[3x3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3x3]B[3,3])(C[6a]C[6a]C)2	B[3,3](Ge[3x3]Ge[3x3]N[3]3)(N[3]Ge[3x3]C[6a])2(NCC)	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)(B[3,3]Ge[3x3]N[3]N)(C[6a]C[6a]2){1|B<4>,2|N<3>,3|C<3>,3|C<4>}	C[6a](N[3]Ge[3x3]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,1|C<3>,2|H<1>,3|N<3>}	B[3,3](Ge[3x3]Ge[3x3]N[3]3)(N[3]Ge[3x3]C[6a])2(NCC){1|B<4>,1|C<4>,2|N<3>,4|C<3>}	134.3165	1.052	4	134.3165	1.106	4	134.3165	1.106	4	132.8339	11.417	24	132.9419	8.802	33	133.6519	25.672	34
138	643	654	0:SP2_SP2_SP3	N[3]	C[6a]	B[3]	4:3:3:	3:3:3:	3:3:3:1:	B[3]-4:C[6a]-3:C[3]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:C[3]-3:C[5]-3:Br-1:	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B)	C[6a](N[3]B[3]C[3])(C[6a]C[6a]C)2	B[3](N[3]C[6a]C[3])(C[3]N[3]B)(C[5]N[5]2)(Br)	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B){2|C<3>,2|C<4>,2|N<3>}	C[6a](N[3]B[3]C[3])(C[6a]C[6a]C)2{1|Br<1>,1|B<3>,2|C<3>,2|H<1>}	B[3](N[3]C[6a]C[3])(C[3]N[3]B)(C[5]N[5]2)(Br){6|C<3>}	157.0800	0.000	1	157.0800	0.000	1	157.0800	0.000	1	157.0800	0.000	1	157.0800	0.000	1	133.6519	25.672	34
138	643	654	0:SP3_SP2_SP3	N[3]	C[6a]	B[3,3]	5:4:3:	3:3:3:	3:3:5:3:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC)	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,2|N<3>,2|S<2>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC){4|C<3>}	132.8020	0.000	1	132.8020	0.000	1	132.8020	0.000	1	132.8020	0.000	1	132.8020	0.000	1	132.8020	0.000	1
138	643	822	0:SP3_SP2_SP2	N[3]	C[6a]	As[3,5]	3:3:3:	3:3:3:	3:3:3:	As[3,5]-3:As[3,5]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:As[3,5]-3:C[5]-3:	N[3](As[3,5]As[3,5]C[5])(As[3,5]As[3,5]N[5])(C[6a]C[6a]2)	C[6a](N[3]As[3,5]2)(C[6a]C[6a]2)2	As[3,5](N[3]As[3,5]C[6a])(As[3,5]N[3]N[5])(C[5]C[5]H)	N[3](As[3,5]As[3,5]C[5])(As[3,5]As[3,5]N[5])(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[6a](N[3]As[3,5]2)(C[6a]C[6a]2)2{1|N<3>,2|H<1>,6|C<3>}	As[3,5](N[3]As[3,5]C[6a])(As[3,5]N[3]N[5])(C[5]C[5]H){1|H<1>,3|C<3>}	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1	118.9580	0.000	1
138	643	822	0:SP3_SP2_SP3	N[3]	C[6a]	As[3,5]	3:3:3:	3:3:3:	3:3:3:	As[3,5]-3:As[3,5]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:As[3,5]-3:N[5]-3:	N[3](As[3,5]As[3,5]C[5])(As[3,5]As[3,5]N[5])(C[6a]C[6a]2)	C[6a](N[3]As[3,5]2)(C[6a]C[6a]2)2	As[3,5](N[3]As[3,5]C[6a])(As[3,5]C[5]N[3])(N[5]C[6a]C[5])	N[3](As[3,5]As[3,5]C[5])(As[3,5]As[3,5]N[5])(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[6a](N[3]As[3,5]2)(C[6a]C[6a]2)2{1|N<3>,2|H<1>,6|C<3>}	As[3,5](N[3]As[3,5]C[6a])(As[3,5]C[5]N[3])(N[5]C[6a]C[5]){2|H<1>,4|C<3>}	129.4410	0.000	1	129.4410	0.000	1	129.4410	0.000	1	129.4410	0.000	1	129.4410	0.000	1	129.4410	0.000	1
138	643	852	0:SP3_SP2_SP3	N[3]	C[6a]	P[3,5]	3:3:3:	3:3:3:	3:3:3:	P[3,5]-3:P[3,5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:P[3,5]-3:C[5]-3:	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]C[5]H)	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2){1|N<3>,2|H<1>,6|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]C[5]H){1|H<1>,3|C<3>}	125.5020	0.000	1	125.5020	0.000	1	126.8200	3.474	2	130.5265	21.317	4	130.5265	21.317	4	130.5265	21.317	4
138	643	852	0:SP3_SP2_SP3	N[3]	C[6a]	P[3,5]	3:3:3:	3:3:3:	3:3:3:	P[3,5]-3:P[3,5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:P[3,5]-3:C[5]-3:	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]P[5]C)	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2){1|C<4>,1|P<2>,5|C<3>}	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2){1|N<3>,2|H<1>,6|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]P[5]C){3|C<3>}	128.1380	0.000	1	128.1380	0.000	1	126.8200	3.474	2	130.5265	21.317	4	130.5265	21.317	4	130.5265	21.317	4
138	643	852	0:SP3_SP2_SP3	N[3]	C[6a]	P[3,5]	3:3:3:	3:3:3:	3:3:3:	P[3,5]-3:P[3,5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:P[3,5]-3:N[5]-3:	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]C[5])	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2){1|H<1>,6|C<3>}	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2){1|N<3>,2|H<1>,6|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]C[5]){2|H<1>,4|C<3>}	135.8950	0.000	1	135.8950	0.000	1	134.2330	5.524	2	130.5265	21.317	4	130.5265	21.317	4	130.5265	21.317	4
138	643	852	0:SP3_SP2_SP3	N[3]	C[6a]	P[3,5]	3:3:3:	3:3:3:	3:3:3:	P[3,5]-3:P[3,5]-3:C[6a]-3:	C[6a]-3:C[6a]-3:N[3]-3:	N[3]-3:P[3,5]-3:N[5]-3:	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]P[5])	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2){1|C<4>,1|P<2>,5|C<3>}	C[6a](C[6a]C[6a]2)2(N[3]P[3,5]2){1|N<3>,2|H<1>,6|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]P[5]){1|C<4>,4|C<3>}	132.5710	0.000	1	132.5710	0.000	1	134.2330	5.524	2	130.5265	21.317	4	130.5265	21.317	4	130.5265	21.317	4
138	643	872	0:SP2_SP2_SP3	N[3]	C[6a]	Si[3,5]	4:4:3:	3:3:3:	4:3:3:3:	Si[3,5]-4:Si[3,5]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Si[3,5]-4:N[3]-3:N[5]-3:N[5]-3:	N[3](Si[3,5]Si[3,5]N[5]2)2(C[6a]C[6a]2)	C[6a](N[3]Si[3,5]2)(C[6a]C[6a]C)2	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2	N[3](Si[3,5]Si[3,5]N[5]2)2(C[6a]C[6a]2){10|C<4>,2|C<3>}	C[6a](N[3]Si[3,5]2)(C[6a]C[6a]C)2{1|C<3>,2|H<1>,4|N<3>}	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2{2|C<3>,3|H<1>,5|C<4>}	141.3315	1.531	2	141.3315	2.344	2	141.3315	2.344	2	141.3315	2.344	2	149.3502	89.222	4	149.3502	89.222	4
138	643	872	0:SP2_SP2_SP3	N[3]	C[6a]	Si[3,5]	4:4:3:	3:3:3:	4:3:4:4:	C[3]-4:Si[3,5]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	C[3]-4:N[3]-3:C[5]-4:C[5]-4:	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2)	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2{4|C<3>,4|H<1>}	157.3690	2.850	2	157.3690	8.120	2	157.3690	8.120	2	157.3690	8.120	2	149.3502	89.222	4	149.3502	89.222	4
138	643	872	0:SP3_SP2_SP3	N[3,6]	C[6,6a]	Si[3,5]	4:3:4:	3:3:3:	4:3:4:4:	C[3,6]-4:C[6,6a]-3:Si[3,5]-4:	N[3,6]-3:C[6,6a]-3:C[6a]-3:	C[3,6]-4:N[3,6]-3:C[5]-4:C[5]-4:	N[3,6](C[3,6]Si[3,5]C[3,6]H)(C[6,6a]C[6,6a]C[6a])(Si[3,5]C[3,6]C[5]2)	C[6,6a](N[3,6]Si[3,5]C[3,6])(C[6,6a]N[3,6]C[6a])(C[6a]C[6a]H)	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2	N[3,6](C[3,6]Si[3,5]C[3,6]H)(C[6,6a]C[6,6a]C[6a])(Si[3,5]C[3,6]C[5]2){5|Si<4>,1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[6,6a](N[3,6]Si[3,5]C[3,6])(C[6,6a]N[3,6]C[6a])(C[6a]C[6a]H){1|Si<4>,1|C<3>,3|C<4>,3|H<1>}	Si[3,5](C[3,6]C[3,6]N[3,6]H)(N[3,6]C[6,6a]C[3,6])(C[5]C[5]Si2)2{1|Si<4>,1|N<3>,2|C<3>,5|H<1>}	153.8945	1.327	2	153.8945	1.762	2	153.8945	1.762	2	153.8945	1.762	2	153.8945	1.762	2	154.6450	2.571	3
138	643	872	0:SP3_SP2_SP3	N[3]	C[6a]	Si[3,5]	4:4:3:	3:3:3:	4:3:4:4:	C[3]-4:Si[3,5]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	C[3]-4:N[3]-3:C[5]-4:C[5]-4:	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2)	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2	N[3](C[3]Si[3,5]C[6a]H)(Si[3,5]C[3]C[5]2)(C[6a]C[6a]2){4|Si<4>,2|C<4>,2|H<1>,4|C<3>}	C[6a](N[3]Si[3,5]C[3])(C[6a]C[6a]H)2{2|C<3>,2|C<4>,3|H<1>}	Si[3,5](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(C[5]C[5]Si2)2{4|C<3>,4|H<1>}	156.1460	0.000	1	156.1460	0.000	1	156.1460	0.000	1	156.1460	0.000	1	156.1460	0.000	1	154.6450	2.571	3
138	643	881	0:SP2_SP2_SPD5	N[3]	C[6a]	Si[3,3]	5:5:3:	3:3:3:	3:3:5:1:1:	Si[3,3]-5:Si[3,3]-5:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:Si[3,3]-5:Cl-1:Cl-1:	N[3](Si[3,3]Si[3,3]N[3]Cl2)2(C[6a]C[6a]2)	C[6a](N[3]Si[3,3]2)(C[6a]C[6a]C)2	Si[3,3](N[3]Si[3,3]C[6a])2(Si[3,3]N[3]2Cl2)(Cl)2	N[3](Si[3,3]Si[3,3]N[3]Cl2)2(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Si[3,3]2)(C[6a]C[6a]C)2{4|Cl<1>,1|C<3>,1|N<3>,2|H<1>}	Si[3,3](N[3]Si[3,3]C[6a])2(Si[3,3]N[3]2Cl2)(Cl)2{4|C<3>}	134.0215	0.306	2	134.0215	0.094	2	134.0215	0.094	2	134.0215	0.094	2	134.0215	0.094	2	146.1236	160.628	5
138	643	881	0:SP2_SP2_SPD5	N[3]	C[6a]	Si[3,4]	5:3:3:	3:3:3:	3:3:3:3:4:	Si[3,4]-5:N[3]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:N[4]-3:N[4]-3:C-4:	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>,2|N<3>}	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3){5|C<3>}	144.2870	0.000	1	144.2870	0.000	1	144.2870	0.000	1	144.2870	0.000	1	154.1917	77.107	3	146.1236	160.628	5
138	643	881	0:SP2_SP2_SPD5	N[3]	C[6a]	Si[3,4]	5:4:3:	3:3:3:	4:3:3:3:3:	Si[3,4]-5:C[3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	C[3]-4:N[3]-3:N[4]-3:N[4]-3:N-3:	N[3](Si[3,4]C[3]N[4]2N)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2)	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(NC[6a]2)	N[3](Si[3,4]C[3]N[4]2N)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>,3|N<3>}	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(NC[6a]2){5|C<3>}	157.2650	0.000	1	157.2650	0.000	1	157.2650	0.000	1	157.2650	0.000	1	154.1917	77.107	3	146.1236	160.628	5
138	643	881	0:SP2_SP2_SPD5	N[3]	C[6a]	Si[3,4]	5:4:3:	3:3:3:	4:3:3:3:4:	Si[3,4]-5:C[3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	C[3]-4:N[3]-3:N[4]-3:N[4]-3:C-4:	N[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2)	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(CC3)	N[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]C[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|N<3>,3|H<1>}	Si[3,4](C[3]C[6a]N[3]H)(N[3]C[6a]C[3])(N[4]C[4]C)2(CC3){5|C<3>}	161.0230	0.000	1	161.0230	0.000	1	161.0230	0.000	1	161.0230	0.000	1	154.1917	77.107	3	146.1236	160.628	5
138	643	881	0:SP3_SP2_SPD5	N[3]	C[6a]	Si[3,4]	5:3:3:	3:3:3:	3:3:3:3:4:	Si[3,4]-5:N[3]-3:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:N[4]-3:N[4]-3:C-4:	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2)	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3)	N[3](Si[3,4]N[3]N[4]2C)(N[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	C[6a](N[3]Si[3,4]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>,2|N<3>}	Si[3,4](N[3]C[6a]N[3])2(N[4]C[4]C)2(CC3){5|C<3>}	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1	126.4310	0.000	1
138	643	902	0:SP2_SP2_SP2	N[3]	C[6a]	C[3]	4:3:3:	3:3:3:	4:3:3:	B[3]-4:C[6a]-3:C[3]-3:	N[3]-3:C[6a]-3:C[6a]-3:	B[3]-4:N[3]-3:B-3:	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B)	C[6a](N[3]B[3]C[3])(C[6a]C[6a]C)2	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br)	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B){2|C<3>,2|C<4>,2|N<3>}	C[6a](N[3]B[3]C[3])(C[6a]C[6a]C)2{1|Br<1>,1|B<3>,2|C<3>,2|H<1>}	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br){2|C<3>,2|N<3>}	135.3220	0.000	1	135.3220	0.000	1	135.3220	0.000	1	135.3220	0.000	1	135.3220	0.000	1	135.3220	0.000	1
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3,4]	5:4:3:	3:3:3:	5:3:3:3:4:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:C[4]-3:B[3,3]-4:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(C[4]C[6a]C[4])(B[3,3]N[3]2N)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,2|C<4>,2|N<3>,5|C<3>}	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,2|C<3>,2|H<1>,2|N<3>}	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(C[4]C[6a]C[4])(B[3,3]N[3]2N){1|N<3>,9|C<3>}	127.3723	5.565	4	127.3723	30.973	4	127.3723	30.973	4	127.3723	30.973	4	128.7442	17.511	8	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3,4]	5:4:3:	3:3:3:	5:3:3:4:2:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:B[3,3]-4:O[4]-2:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]N[3]O[4])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(O[4]C[4])	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]N[3]O[4])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,2|N<3>,3|C<3>,3|C<4>}	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,1|C<3>,1|O<2>,2|H<1>,2|N<3>}	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(O[4]C[4]){1|C<4>,1|N<3>,7|C<3>}	128.8775	2.193	2	128.8775	4.808	2	128.8775	4.808	2	128.8775	4.808	2	128.7442	17.511	8	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3,4]	5:4:3:	3:3:3:	5:3:3:4:4:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:C[4]-4:B[3,3]-4:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2	Ge[3,3,4](Ge[3,3,4]B[3,3]N[3]2O[4])(N[3]B[3,3]C[6a])2(C[4]C[6a]O[4]C)(B[3,3]N[3]2N)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,1|O<2>,2|N<3>,3|C<4>,4|C<3>}	C[6a](N[3]Ge[3,3,4]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	Ge[3,3,4](Ge[3,3,4]B[3,3]N[3]2O[4])(N[3]B[3,3]C[6a])2(C[4]C[6a]O[4]C)(B[3,3]N[3]2N){1|N<3>,8|C<3>}	131.3550	1.912	2	131.3550	3.656	2	131.3550	3.656	2	131.3550	3.656	2	128.7442	17.511	8	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3,5]	5:4:3:	3:3:3:	3:3:3:3:4:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:N[5]-3:N[5]-3:B[3,3]-4:	N[3](Ge[3,3,5]B[3,3]N[3]N[5]2)(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]C[5])2(B[3,3]N[3]2N)	N[3](Ge[3,3,5]B[3,3]N[3]N[5]2)(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){2|C<4>,7|C<3>}	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,4|N<3>}	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]C[5])2(B[3,3]N[3]2N){2|H<1>,8|C<3>}	133.5958	1.403	4	133.5958	1.967	4	133.5958	1.967	4	133.5958	1.967	4	128.9580	22.969	12	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3,5]	5:4:3:	3:3:3:	3:3:3:4:3:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:N[5]-3:B[3,3]-4:Ge[5]-3:	N[3](Ge[3,3,5]B[3,3]Ge[5]N[3]N[5])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]B[5])(B[3,3]N[3]2N)(Ge[5]N[5]C)	N[3](Ge[3,3,5]B[3,3]Ge[5]N[3]N[5])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){1|B<3>,1|C<2>,1|N<3>,2|C<4>,4|C<3>}	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2{1|Ge<3>,1|C<3>,2|H<1>,3|N<3>}	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]B[5])(B[3,3]N[3]2N)(Ge[5]N[5]C){1|N<3>,7|C<3>}	128.3717	5.052	4	128.3717	25.526	4	128.3717	25.526	4	128.3717	25.526	4	128.9580	22.969	12	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3,5]	5:4:3:	3:3:3:	3:3:4:4:4:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:B[3,3]-4:C[5]-4:C[5]-4:	N[3](Ge[3,3,5]B[3,3]C[5]2N[3])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2	Ge[3,3,5](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(C[5]C[5]HH)2	N[3](Ge[3,3,5]B[3,3]C[5]2N[3])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){2|C<4>,4|H<1>,5|C<3>}	C[6a](N[3]Ge[3,3,5]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|C<4>,2|H<1>,2|N<3>}	Ge[3,3,5](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(C[5]C[5]HH)2{2|C<4>,4|C<3>}	124.9065	2.388	4	124.9065	5.704	4	124.9065	5.704	4	124.9065	5.704	4	128.9580	22.969	12	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3]	5:4:3:	3:3:3:	3:3:4:1:1:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:B[3,3]-4:I-1:I-1:	N[3](Ge[3,3]B[3,3]N[3]II)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(I)2	N[3](Ge[3,3]B[3,3]N[3]II)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,2|I<1>,2|N<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(I)2{4|C<3>}	131.0920	3.141	2	131.0920	9.866	2	131.0920	9.866	2	131.0920	9.866	2	130.3529	3.368	7	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3]	5:4:3:	3:3:3:	3:3:4:2:2:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:B[3,3]-4:S-2:S-2:	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,2|N<3>,2|S<2>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2{4|C<3>}	132.0680	0.000	1	132.0680	0.000	1	132.0680	0.000	1	132.0680	0.000	1	130.3529	3.368	7	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3]	5:4:3:	3:3:3:	3:3:4:4:1:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:B[3,3]-4:C-4:I-1:	N[3](Ge[3,3]B[3,3]N[3]CI)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CH3)(I)	N[3](Ge[3,3]B[3,3]N[3]CI)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,1|C<4>,1|I<1>,2|H<1>,2|N<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CH3)(I){4|C<3>}	129.1725	0.353	2	129.1725	0.125	2	129.1725	0.125	2	129.1725	0.125	2	130.3529	3.368	7	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3,3]	5:4:3:	3:3:3:	3:3:4:4:2:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:B[3,3]-4:C-4:C-2:	N[3](Ge[3,3]B[3,3]N[3]CC)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CC3)(CN)	N[3](Ge[3,3]B[3,3]N[3]CC)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<2>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CC3)(CN){4|C<3>}	129.9365	1.746	2	129.9365	3.048	2	129.9365	3.048	2	129.9365	3.048	2	130.3529	3.368	7	129.1415	14.302	31
138	643	982	0:SP2_SP2_SPD5	N[3]	C[6a]	Ge[3x3]	5:4:3:	3:3:3:	5:3:3:3:4:	Ge[3x3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ge[3x3]-5:N[3]-3:N[3]-3:N[3]-3:B[3,3]-4:	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)(B[3,3]Ge[3x3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3x3]B[3,3])(C[6a]C[6a]C)2	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)(B[3,3]Ge[3x3]N[3]N)(C[6a]C[6a]2){1|B<4>,2|N<3>,3|C<3>,3|C<4>}	C[6a](N[3]Ge[3x3]B[3,3])(C[6a]C[6a]C)2{1|Ge<5>,1|C<3>,2|H<1>,3|N<3>}	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N){1|N<3>,3|C<4>,6|C<3>}	128.3663	2.534	4	128.3663	6.420	4	128.3663	6.420	4	128.3663	6.420	4	128.3663	6.420	4	129.1415	14.302	31
138	643	982	0:SP3_SP2_SPD5	N[3]	C[6a]	Ge[3,3]	5:4:3:	3:3:3:	3:3:4:2:2:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	N[3]-3:N[3]-3:B[3,3]-4:S-2:S-2:	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	C[6a](N[3]Ge[3,3]B[3,3])(C[6a]C[6a]C)2{1|C<3>,2|H<1>,2|N<3>,2|S<2>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2{4|C<3>}	128.9760	0.000	1	128.9760	0.000	1	128.9760	0.000	1	128.9760	0.000	1	128.9760	0.000	1	128.9760	0.000	1
138	643	993	0:SP2_SP-NON_SP2	N[3]	C[6a]	Ga[3,3]	4:4:3:	3:3:3:	4:3:3:4:	Ga[3,3]-4:Ga[3,3]-4:C[6a]-3:	N[3]-3:C[6a]-3:C[6a]-3:	Ga[3,3]-4:N[3]-3:N[3]-3:C[5]-4:	N[3](Ga[3,3]Ga[3,3]C[5]N[3])2(C[6a]C[6a]2)	C[6a](N[3]Ga[3,3]2)(C[6a]C[6a]C)2	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C)	N[3](Ga[3,3]Ga[3,3]C[5]N[3])2(C[6a]C[6a]2){4|C<4>,7|C<3>}	C[6a](N[3]Ga[3,3]2)(C[6a]C[6a]C)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C){3|C<4>,8|C<3>}	133.7070	0.690	2	133.7070	0.476	2	133.7070	0.476	2	133.7070	0.476	2	133.7070	0.476	2	133.7070	0.476	2
138	654	902	3:SP2_SP2_SP3	N[3]	B[3]	C[3]	4:3:3:	3:3:3:1:	4:3:3:	B[3]-4:C[6a]-3:C[3]-3:	N[3]-3:C[3]-3:C[5]-3:Br-1:	B[3]-4:N[3]-3:B-3:	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B)	B[3](N[3]C[6a]C[3])(C[3]N[3]B)(C[5]N[5]2)(Br)	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br)	N[3](B[3]C[3]C[5]Br)(C[6a]C[6a]2)(C[3]B[3]B){2|C<3>,2|C<4>,2|N<3>}	B[3](N[3]C[6a]C[3])(C[3]N[3]B)(C[5]N[5]2)(Br){6|C<3>}	C[3](B[3]C[5]N[3]Br)(N[3]C[6a]B[3])(BC[5]Br){2|C<3>,2|N<3>}	66.7766	0.000	1	66.7766	0.000	1	66.7766	0.000	1	66.7766	0.000	1	66.9035	0.032	2	66.9035	0.032	2
138	654	902	3:SP2_SP2_SP3	N[3]	B[3]	C[3]	4:4:3:	3:3:3:3:	4:3:4:	B[3]-4:C[6]-4:C[3]-3:	N[3]-3:C[6a]-3:C[6a]-3:C[3]-3:	B[3]-4:N[3]-3:C-4:	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C)	B[3](N[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]N[3]C)	C[3](B[3]C[6a]2N[3])(N[3]B[3]C[6])(CTaCN)	N[3](B[3]C[6a]2C[3])(C[6]C[6]2H)(C[3]B[3]C){2|C<4>,4|C<3>,4|H<1>}	B[3](N[3]C[3]C[6])(C[6a]C[6a]2)2(C[3]N[3]C){1|H<1>,2|C<4>,4|C<3>,4|F<1>}	C[3](B[3]C[6a]2N[3])(N[3]B[3]C[6])(CTaCN){1|H<1>,2|C<4>,4|C<3>}	67.0305	0.000	1	67.0305	0.000	1	67.0305	0.000	1	67.0305	0.000	1	66.9035	0.032	2	66.9035	0.032	2
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3,4]	5:4:3:	5:3:3:3:	5:3:3:3:4:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:N-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:C[4]-3:B[3,3]-4:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC)	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(C[4]C[6a]C[4])(B[3,3]N[3]2N)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,2|C<4>,2|N<3>,5|C<3>}	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC){1|B<4>,2|N<3>,6|C<3>}	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(C[4]C[6a]C[4])(B[3,3]N[3]2N){1|N<3>,9|C<3>}	90.3883	0.345	3	90.3883	0.119	3	90.3883	0.119	3	90.3883	0.119	3	90.4997	0.126	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3,4]	5:4:3:	5:3:3:3:	5:3:3:4:2:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:N-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:B[3,3]-4:O[4]-2:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]N[3]O[4])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3,3,4]Ge[3,3,4]N[3]2O[4])(N[3]Ge[3,3,4]C[6a])2(NCC)	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(O[4]C[4])	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]N[3]O[4])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,2|N<3>,3|C<3>,3|C<4>}	B[3,3](Ge[3,3,4]Ge[3,3,4]N[3]2O[4])(N[3]Ge[3,3,4]C[6a])2(NCC){1|B<4>,1|C<4>,2|N<3>,4|C<3>}	Ge[3,3,4](Ge[3,3,4]B[3,3]C[4]N[3]2)(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(O[4]C[4]){1|C<4>,1|N<3>,7|C<3>}	90.5771	0.204	2	90.5771	0.042	2	90.5771	0.042	2	90.5771	0.042	2	90.4997	0.126	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3,4]	5:4:3:	5:3:3:3:	5:3:3:4:4:	Ge[3,3,4]-5:B[3,3]-4:C[6a]-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:N-3:	Ge[3,3,4]-5:N[3]-3:N[3]-3:C[4]-4:B[3,3]-4:	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC)	Ge[3,3,4](Ge[3,3,4]B[3,3]N[3]2O[4])(N[3]B[3,3]C[6a])2(C[4]C[6a]O[4]C)(B[3,3]N[3]2N)	N[3](Ge[3,3,4]Ge[3,3,4]B[3,3]C[4]N[3])(B[3,3]Ge[3,3,4]N[3]N)(C[6a]C[6a]2){1|B<4>,1|O<2>,2|N<3>,3|C<4>,4|C<3>}	B[3,3](Ge[3,3,4]Ge[3,3,4]C[4]N[3]2)(N[3]Ge[3,3,4]C[6a])2(NCC){1|B<4>,1|C<4>,1|O<2>,2|N<3>,5|C<3>}	Ge[3,3,4](Ge[3,3,4]B[3,3]N[3]2O[4])(N[3]B[3,3]C[6a])2(C[4]C[6a]O[4]C)(B[3,3]N[3]2N){1|N<3>,8|C<3>}	90.5894	0.642	2	90.5894	0.413	2	90.5894	0.413	2	90.5894	0.413	2	90.4997	0.126	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3,5]	5:4:3:	5:3:3:3:	3:3:3:3:4:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	Ge[3,3,5]-5:N[3]-3:N[3]-3:N-3:	N[3]-3:N[3]-3:N[5]-3:N[5]-3:B[3,3]-4:	N[3](Ge[3,3,5]B[3,3]N[3]N[5]2)(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3,3,5]N[3]2N[5]2)(N[3]Ge[3,3,5]C[6a])2(NCC)	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]C[5])2(B[3,3]N[3]2N)	N[3](Ge[3,3,5]B[3,3]N[3]N[5]2)(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){2|C<4>,7|C<3>}	B[3,3](Ge[3,3,5]N[3]2N[5]2)(N[3]Ge[3,3,5]C[6a])2(NCC){8|C<3>}	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]C[5])2(B[3,3]N[3]2N){2|H<1>,8|C<3>}	90.6481	0.581	4	90.6481	0.337	4	90.6481	0.337	4	90.6481	0.337	4	90.6586	0.293	12	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3,5]	5:4:3:	5:3:3:3:	3:3:3:4:3:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	Ge[3,3,5]-5:N[3]-3:N[3]-3:N-3:	N[3]-3:N[3]-3:N[5]-3:B[3,3]-4:Ge[5]-3:	N[3](Ge[3,3,5]B[3,3]Ge[5]N[3]N[5])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3,3,5]Ge[5]N[3]2N[5])(N[3]Ge[3,3,5]C[6a])2(NCC)	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]B[5])(B[3,3]N[3]2N)(Ge[5]N[5]C)	N[3](Ge[3,3,5]B[3,3]Ge[5]N[3]N[5])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){1|B<3>,1|C<2>,1|N<3>,2|C<4>,4|C<3>}	B[3,3](Ge[3,3,5]Ge[5]N[3]2N[5])(N[3]Ge[3,3,5]C[6a])2(NCC){1|B<3>,1|C<2>,1|N<3>,5|C<3>}	Ge[3,3,5](N[3]B[3,3]C[6a])2(N[5]C[6a]B[5])(B[3,3]N[3]2N)(Ge[5]N[5]C){1|N<3>,7|C<3>}	90.7767	0.788	4	90.7767	0.622	4	90.7767	0.622	4	90.7767	0.622	4	90.6586	0.293	12	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3,5]	5:4:3:	5:3:3:3:	3:3:4:4:4:	Ge[3,3,5]-5:B[3,3]-4:C[6a]-3:	Ge[3,3,5]-5:N[3]-3:N[3]-3:N-3:	N[3]-3:N[3]-3:B[3,3]-4:C[5]-4:C[5]-4:	N[3](Ge[3,3,5]B[3,3]C[5]2N[3])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3,3,5]C[5]2N[3]2)(N[3]Ge[3,3,5]C[6a])2(NCC)	Ge[3,3,5](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(C[5]C[5]HH)2	N[3](Ge[3,3,5]B[3,3]C[5]2N[3])(B[3,3]Ge[3,3,5]N[3]N)(C[6a]C[6a]2){2|C<4>,4|H<1>,5|C<3>}	B[3,3](Ge[3,3,5]C[5]2N[3]2)(N[3]Ge[3,3,5]C[6a])2(NCC){4|H<1>,6|C<3>}	Ge[3,3,5](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(C[5]C[5]HH)2{2|C<4>,4|C<3>}	90.5511	0.287	4	90.5511	0.083	4	90.5511	0.083	4	90.5511	0.083	4	90.6586	0.293	12	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3]	5:4:3:	3:3:5:3:	3:3:4:1:1:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3]-3:N[3]-3:B[3,3]-4:I-1:I-1:	N[3](Ge[3,3]B[3,3]N[3]II)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2II)(NCC)	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(I)2	N[3](Ge[3,3]B[3,3]N[3]II)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2II)(NCC){4|C<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(I)2{4|C<3>}	89.7501	0.423	2	89.7501	0.179	2	89.7501	0.179	2	89.7501	0.179	2	90.1069	0.102	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3]	5:4:3:	3:3:5:3:	3:3:4:2:2:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3]-3:N[3]-3:B[3,3]-4:S-2:S-2:	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC)	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC){4|C<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2{4|C<3>}	90.3196	0.000	1	90.3196	0.000	1	90.3196	0.000	1	90.3196	0.000	1	90.1069	0.102	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3]	5:4:3:	3:3:5:3:	3:3:4:4:1:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3]-3:N[3]-3:B[3,3]-4:C-4:I-1:	N[3](Ge[3,3]B[3,3]N[3]CI)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CI)(NCC)	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CH3)(I)	N[3](Ge[3,3]B[3,3]N[3]CI)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CI)(NCC){4|C<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CH3)(I){4|C<3>}	90.1720	0.225	2	90.1720	0.051	2	90.1720	0.051	2	90.1720	0.051	2	90.1069	0.102	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3,3]	5:4:3:	3:3:5:3:	3:3:4:4:2:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3]-3:N[3]-3:B[3,3]-4:C-4:C-2:	N[3](Ge[3,3]B[3,3]N[3]CC)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CC)(NCC)	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CC3)(CN)	N[3](Ge[3,3]B[3,3]N[3]CC)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2CC)(NCC){4|C<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(CC3)(CN){4|C<3>}	90.2922	0.082	2	90.2922	0.007	2	90.2922	0.007	2	90.2922	0.007	2	90.1069	0.102	7	90.4190	0.232	30
138	654	982	3:SP2_SP3_SPD5	N[3]	B[3,3]	Ge[3x3]	5:4:3:	5:3:3:3:	5:3:3:3:4:	Ge[3x3]-5:B[3,3]-4:C[6a]-3:	Ge[3x3]-5:N[3]-3:N[3]-3:N-3:	Ge[3x3]-5:N[3]-3:N[3]-3:N[3]-3:B[3,3]-4:	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)(B[3,3]Ge[3x3]N[3]N)(C[6a]C[6a]2)	B[3,3](Ge[3x3]Ge[3x3]N[3]3)(N[3]Ge[3x3]C[6a])2(NCC)	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)(B[3,3]Ge[3x3]N[3]N)(C[6a]C[6a]2){1|B<4>,2|N<3>,3|C<3>,3|C<4>}	B[3,3](Ge[3x3]Ge[3x3]N[3]3)(N[3]Ge[3x3]C[6a])2(NCC){1|B<4>,1|C<4>,2|N<3>,4|C<3>}	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N){1|N<3>,3|C<4>,6|C<3>}	90.1051	0.325	4	90.1051	0.106	4	90.1051	0.106	4	90.1051	0.106	4	90.1051	0.106	4	90.4190	0.232	30
138	654	982	3:SP3_SP3_SPD5	N[3]	B[3,3]	Ge[3,3]	5:4:3:	3:3:5:3:	3:3:4:2:2:	Ge[3,3]-5:B[3,3]-4:C[6a]-3:	N[3]-3:N[3]-3:Ge[3,3]-5:N-3:	N[3]-3:N[3]-3:B[3,3]-4:S-2:S-2:	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2)	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC)	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2	N[3](Ge[3,3]B[3,3]N[3]SS)(B[3,3]Ge[3,3]N[3]N)(C[6a]C[6a]2){2|C<4>,3|C<3>}	B[3,3](N[3]Ge[3,3]C[6a])2(Ge[3,3]N[3]2SS)(NCC){4|C<3>}	Ge[3,3](N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)(SC[6a])2{4|C<3>}	90.1405	0.000	1	90.1405	0.000	1	90.1405	0.000	1	90.1405	0.000	1	90.1405	0.000	1	90.1405	0.000	1
138	727	872	0:SP3_SP2_SP3	N[3,5]	C[5,6a]	Si[3,5]	4:3:4:	3:3:3:	3:4:4:4:	C[3,5]-4:C[5,6a]-3:Si[3,5]-4:	N[3,5]-3:C[5,6a]-3:C[6a]-3:	N[3,5]-3:C[3,5]-4:C[5]-4:C[5]-4:	N[3,5](C[3,5]Si[3,5]C[5]Si)(C[5,6a]C[5,6a]C[6a])(Si[3,5]C[3,5]C[5]2)	C[5,6a](N[3,5]Si[3,5]C[3,5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C)	Si[3,5](N[3,5]C[5,6a]C[3,5])(C[3,5]N[3,5]C[5]Si)(C[5]C[5]Si2)2	N[3,5](C[3,5]Si[3,5]C[5]Si)(C[5,6a]C[5,6a]C[6a])(Si[3,5]C[3,5]C[5]2){4|Si<4>,2|C<3>,2|H<1>,3|C<4>}	C[5,6a](N[3,5]Si[3,5]C[3,5])(C[5,6a]C[6a]C[5])(C[6a]C[6a]C){1|Si<4>,1|C<3>,2|C<4>,4|H<1>}	Si[3,5](N[3,5]C[5,6a]C[3,5])(C[3,5]N[3,5]C[5]Si)(C[5]C[5]Si2)2{2|C<3>,6|H<1>}	127.7550	5.494	2	127.7550	30.186	2	127.7550	30.186	2	127.7550	30.186	2	127.7550	30.186	2	127.7550	30.186	2
138	818	902	0:SP3_SP2_SP2	N[3,5]	C[5]	C[3]	4:3:3:	3:2:1:	4:3:3:	C[3,5]-4:C[3]-3:C[5]-3:	N[3,5]-3:O[5]-2:O-1:	C[3,5]-4:N[3,5]-3:C-3:	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O)	C[5](N[3,5]C[3,5]C[3])(O[5]C[5])(O)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH)	N[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]C)(C[5]O[5]O){1|C<4>,1|H<1>}	C[5](N[3,5]C[3,5]C[3])(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	108.6750	0.000	1	108.6750	0.000	1	108.6750	0.000	1	108.6750	0.000	1	108.6750	0.000	1	108.6750	0.000	1
138	822	822	3:SP3_SP2_SP3	N[3]	As[3,5]	As[3,5]	3:3:3:	3:3:3:	3:3:3:	As[3,5]-3:As[3,5]-3:C[6a]-3:	N[3]-3:As[3,5]-3:N[5]-3:	N[3]-3:As[3,5]-3:C[5]-3:	N[3](As[3,5]As[3,5]C[5])(As[3,5]As[3,5]N[5])(C[6a]C[6a]2)	As[3,5](N[3]As[3,5]C[6a])(As[3,5]C[5]N[3])(N[5]C[6a]C[5])	As[3,5](N[3]As[3,5]C[6a])(As[3,5]N[3]N[5])(C[5]C[5]H)	N[3](As[3,5]As[3,5]C[5])(As[3,5]As[3,5]N[5])(C[6a]C[6a]2){1|H<1>,6|C<3>}	As[3,5](N[3]As[3,5]C[6a])(As[3,5]C[5]N[3])(N[5]C[6a]C[5]){2|H<1>,4|C<3>}	As[3,5](N[3]As[3,5]C[6a])(As[3,5]N[3]N[5])(C[5]C[5]H){1|H<1>,3|C<3>}	79.1246	0.000	1	79.1246	0.000	1	79.1246	0.000	1	79.1246	0.000	1	79.1246	0.000	1	79.1246	0.000	1
138	852	852	3:SP3_SP3_SP3	N[3]	P[3,5]	P[3,5]	3:3:3:	3:3:3:	3:3:3:	P[3,5]-3:P[3,5]-3:C[6a]-3:	N[3]-3:P[3,5]-3:N[5]-3:	N[3]-3:P[3,5]-3:C[5]-3:	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]C[5])	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]C[5]H)	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2){1|H<1>,6|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]C[5]){2|H<1>,4|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]C[5]H){1|H<1>,3|C<3>}	79.3787	0.000	1	79.3787	0.000	1	79.5258	0.043	2	79.5258	0.043	2	79.5258	0.043	2	79.5258	0.043	2
138	852	852	3:SP3_SP3_SP3	N[3]	P[3,5]	P[3,5]	3:3:3:	3:3:3:	3:3:3:	P[3,5]-3:P[3,5]-3:C[6a]-3:	N[3]-3:P[3,5]-3:N[5]-3:	N[3]-3:P[3,5]-3:C[5]-3:	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2)	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]P[5])	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]P[5]C)	N[3](P[3,5]P[3,5]C[5])(P[3,5]P[3,5]N[5])(C[6a]C[6a]2){1|C<4>,1|P<2>,5|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]C[5]N[3])(N[5]C[6a]P[5]){1|C<4>,4|C<3>}	P[3,5](N[3]P[3,5]C[6a])(P[3,5]N[3]N[5])(C[5]P[5]C){3|C<3>}	79.6730	0.000	1	79.6730	0.000	1	79.5258	0.043	2	79.5258	0.043	2	79.5258	0.043	2	79.5258	0.043	2
138	872	872	3:SP2_SP3_SP3	N[3]	Si[3,5]	Si[3,5]	4:4:3:	4:3:3:3:	4:3:3:3:	Si[3,5]-4:Si[3,5]-4:C[6a]-3:	Si[3,5]-4:N[3]-3:N[5]-3:N[5]-3:	Si[3,5]-4:N[3]-3:N[5]-3:N[5]-3:	N[3](Si[3,5]Si[3,5]N[5]2)2(C[6a]C[6a]2)	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2	N[3](Si[3,5]Si[3,5]N[5]2)2(C[6a]C[6a]2){10|C<4>,2|C<3>}	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2{2|C<3>,3|H<1>,5|C<4>}	Si[3,5](Si[3,5]N[3]N[5]2)(N[3]Si[3,5]C[6a])(N[5]C[5]C)2{2|C<3>,3|H<1>,5|C<4>}	77.3345	0.000	1	77.3345	0.000	1	77.3345	0.000	1	77.3345	0.000	1	77.3345	0.000	1	77.3345	0.000	1
138	872	880	0:SP3_SP3_SP3	N[3]	Si[3]	Si	4:4:4:	4:3:3:2:	3:4:4:4:	C[3]-4:Si[3]-4:Si-4:	C[3]-4:N[3]-3:C[5]-3:N-2:	N[3]-3:C-4:C-4:C-4:	N[3](C[3]C[6a]2Si[3])(Si[3]C[3]C[5]N)(SiC3)	Si[3](C[3]C[6a]2N[3])(N[3]C[3]Si)(C[5]N[5]2)(NC[6a])	Si(N[3]Si[3]C[3])(CH3)3	N[3](C[3]C[6a]2Si[3])(Si[3]C[3]C[5]N)(SiC3){2|N<3>,4|C<3>}	Si[3](C[3]C[6a]2N[3])(N[3]C[3]Si)(C[5]N[5]2)(NC[6a]){2|C<4>,6|C<3>}	Si(N[3]Si[3]C[3])(CH3)3	150.0400	0.000	1	150.0400	0.000	1	150.0400	0.000	1	150.0400	0.000	1	150.0400	0.000	1	150.0400	0.000	1
138	880	881	0:SP3_SP3_SPD5	N[3]	Si	Si[3,3]	5:5:4:	3:4:4:4:	5:3:3:3:1:	Si[3,3]-5:Si[3,3]-5:Si-4:	N[3]-3:C-4:C-4:C-4:	Si[3,3]-5:N[3]-3:N[3]-3:N-3:Cl-1:	N[3](Si[3,3]Si[3,3]N[3]ClN)2(SiC3)	Si(N[3]Si[3,3]2)(CC3)2(CH3)	Si[3,3](Si[3,3]N[3]2ClN)(N[3]Si[3,3]Si)2(NHH)(Cl)	N[3](Si[3,3]Si[3,3]N[3]ClN)2(SiC3){1|Si<4>}	Si(N[3]Si[3,3]2)(CC3)2(CH3)	Si[3,3](Si[3,3]N[3]2ClN)(N[3]Si[3,3]Si)2(NHH)(Cl)	134.9000	7.952	2	134.9000	63.236	2	134.9000	63.236	2	134.9000	63.236	2	134.9000	63.236	2	134.9000	63.236	2
138	881	881	3:SP2_SPD5_SPD5	N[3]	Si[3,3]	Si[3,3]	5:5:3:	3:3:5:1:1:	3:3:5:1:1:	Si[3,3]-5:Si[3,3]-5:C[6a]-3:	N[3]-3:N[3]-3:Si[3,3]-5:Cl-1:Cl-1:	N[3]-3:N[3]-3:Si[3,3]-5:Cl-1:Cl-1:	N[3](Si[3,3]Si[3,3]N[3]Cl2)2(C[6a]C[6a]2)	Si[3,3](N[3]Si[3,3]C[6a])2(Si[3,3]N[3]2Cl2)(Cl)2	Si[3,3](N[3]Si[3,3]C[6a])2(Si[3,3]N[3]2Cl2)(Cl)2	N[3](Si[3,3]Si[3,3]N[3]Cl2)2(C[6a]C[6a]2){2|C<4>,3|C<3>}	Si[3,3](N[3]Si[3,3]C[6a])2(Si[3,3]N[3]2Cl2)(Cl)2{4|C<3>}	Si[3,3](N[3]Si[3,3]C[6a])2(Si[3,3]N[3]2Cl2)(Cl)2{4|C<3>}	91.9480	0.000	1	91.9480	0.000	1	91.9480	0.000	1	91.9480	0.000	1	91.9480	0.000	1	91.9480	0.000	1
138	881	881	3:SP3_SPD5_SPD5	N[3]	Si[3,3]	Si[3,3]	5:5:4:	5:3:3:3:1:	5:3:3:3:1:	Si[3,3]-5:Si[3,3]-5:Si-4:	Si[3,3]-5:N[3]-3:N[3]-3:N-3:Cl-1:	Si[3,3]-5:N[3]-3:N[3]-3:N-3:Cl-1:	N[3](Si[3,3]Si[3,3]N[3]ClN)2(SiC3)	Si[3,3](Si[3,3]N[3]2ClN)(N[3]Si[3,3]Si)2(NHH)(Cl)	Si[3,3](Si[3,3]N[3]2ClN)(N[3]Si[3,3]Si)2(NHH)(Cl)	N[3](Si[3,3]Si[3,3]N[3]ClN)2(SiC3){1|Si<4>}	Si[3,3](Si[3,3]N[3]2ClN)(N[3]Si[3,3]Si)2(NHH)(Cl)	Si[3,3](Si[3,3]N[3]2ClN)(N[3]Si[3,3]Si)2(NHH)(Cl)	89.8733	0.000	1	89.8733	0.000	1	89.8733	0.000	1	89.8733	0.000	1	89.8733	0.000	1	89.8733	0.000	1
138	902	902	3:SP2_SP2_SP2	N[3,3,6]	C[3,3,6]	C[3,3,6]	6:3:3:	6:3:3:	6:3:3:	C[6x3]-6:C[3,3,6]-3:C[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	C[6x3]-6:C[3,3,6]-3:N[3,3,6]-3:	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	N[3,3,6](C[6x3]C[3,3,6]4N[3,3,6])(C[3,3,6]C[3,3,6]C[6x3])2	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	C[3,3,6](C[6x3]C[3,3,6]3N[3,3,6]2)(C[3,3,6]N[3,3,6]C[6x3])(N[3,3,6]C[3,3,6]C[6x3])	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1	117.9930	0.000	1
138	902	952	0:SP3_SP2_SP3	N[3]	C[3]	S	4:3:4:	4:3:3:	3:2:1:1:	C[3]-4:C[3]-3:S-4:	C[3]-4:N[3]-3:C-3:	N[3]-3:O-2:O-1:O-1:	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	S(N[3]C[3]2)(OC)(O)2	N[3](C[3]C[3]HH)(C[3]C[3]C)(SO3)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CCC)	S(N[3]C[3]2)(OC)(O)2	113.5743	0.068	6	113.5743	0.005	6	113.5743	0.005	6	113.5743	0.005	6	113.5743	0.005	6	113.5743	0.005	6
138	959	962	0:SP3_SP3_SP3	N[3,5]	S[5]	O[3]	4:4:2:	3:3:1:1:	4:3:	C[3,5]-4:S[5]-4:O[3]-2:	C[5,6a]-3:N[3,5]-3:O-1:O-1:	C[3,5]-4:N[3,5]-3:	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5])	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2	O[3](C[3,5]C[5,6a]N[3,5]C[6a])(N[3,5]C[3,5]S[5])	N[3,5](C[3,5]C[5,6a]C[6a]O[3])(S[5]C[5,6a]OO)(O[3]C[3,5]){4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3,5]O[3])(O)2{1|H<1>,3|C<3>}	O[3](C[3,5]C[5,6a]N[3,5]C[6a])(N[3,5]C[3,5]S[5]){2|O<1>,4|C<3>}	106.4060	0.000	1	106.4060	0.000	1	106.4060	0.000	1	106.4060	0.000	1	106.4060	0.000	1	106.4060	0.000	1
138	962	992	0:SP3_SP3_SP3	N[3]	O[3]	P	4:4:2:	4:3:	3:3:3:1:	C[3]-4:P-4:O[3]-2:	C[3]-4:N[3]-3:	N[3]-3:C[6a]-3:C[6a]-3:O-1:	N[3](C[3]O[3]CC)(PC[6a]2O)(O[3]C[3])	O[3](C[3]N[3]CC)(N[3]C[3]P)	P(N[3]C[3]O[3])(C[6a]C[6a]2)2(O)	N[3](C[3]O[3]CC)(PC[6a]2O)(O[3]C[3])	O[3](C[3]N[3]CC)(N[3]C[3]P)	P(N[3]C[3]O[3])(C[6a]C[6a]2)2(O)	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1	114.7530	0.000	1
138	982	982	3:SP3_SPD5_SPD5	N[3]	Ge[3x3]	Ge[3x3]	5:5:4:	5:3:3:3:4:	5:3:3:3:4:	Ge[3x3]-5:Ge[3x3]-5:C[3x6]-4:	Ge[3x3]-5:N[3]-3:N[3]-3:N[3]-3:B[3,3]-4:	Ge[3x3]-5:N[3]-3:N[3]-3:N[3]-3:B[3,3]-4:	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)2(C[3x6]C[6,6]3)	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N)	N[3](Ge[3x3]Ge[3x3]B[3,3]N[3]2)2(C[3x6]C[6,6]3){2|N<3>,3|C<4>,4|C<3>,6|H<1>}	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N){1|N<3>,3|C<4>,6|C<3>}	Ge[3x3](Ge[3x3]B[3,3]N[3]3)(N[3]Ge[3x3]C[3x6])(N[3]B[3,3]C[6a])2(B[3,3]N[3]2N){1|N<3>,3|C<4>,6|C<3>}	79.4201	0.000	1	79.4201	0.000	1	79.4201	0.000	1	79.4201	0.000	1	79.4201	0.000	1	79.4201	0.000	1
138	993	993	3:SP2_SP-NON_SP-NON	N[3]	Ga[3,3]	Ga[3,3]	4:4:3:	4:3:3:4:	4:3:3:4:	Ga[3,3]-4:Ga[3,3]-4:C[6a]-3:	Ga[3,3]-4:N[3]-3:N[3]-3:C[5]-4:	Ga[3,3]-4:N[3]-3:N[3]-3:C[5]-4:	N[3](Ga[3,3]Ga[3,3]C[5]N[3])2(C[6a]C[6a]2)	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C)	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C)	N[3](Ga[3,3]Ga[3,3]C[5]N[3])2(C[6a]C[6a]2){4|C<4>,7|C<3>}	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C){3|C<4>,8|C<3>}	Ga[3,3](Ga[3,3]C[5]N[3]2)(N[3]Ga[3,3]C[6a])2(C[5]C[5]2C){3|C<4>,8|C<3>}	90.8053	0.000	1	90.8053	0.000	1	90.8053	0.000	1	90.8053	0.000	1	90.8053	0.000	1	90.8053	0.000	1
146	643	643	6:SP-NON_SP2_SP2	I[6]	C[6,6a]	C[6,6a]	3:3:	3:3:2:	3:3:2:	C[6,6a]-3:C[6,6a]-3:	C[6,6a]-3:C[6a]-3:I[6]-2:	C[6,6a]-3:C[6a]-3:I[6]-2:	I[6](C[6,6a]C[6,6a]C[6a])2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a])	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a])	I[6](C[6,6a]C[6,6a]C[6a])2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a]){2|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a]){2|C<4>,2|H<1>,3|C<3>}	90.9569	0.900	2	91.1432	0.509	3	91.1432	0.509	3	91.1432	0.509	3	91.1432	0.509	3	91.1432	0.509	3
146	643	643	6:SP-NON_SP2_SP2	I[6]	C[6,6a]	C[6,6a]	3:3:	3:3:2:	3:3:2:	C[6,6a]-3:C[6,6a]-3:	C[6,6a]-3:C[6a]-3:I[6]-2:	C[6,6a]-3:C[6a]-3:I[6]-2:	I[6](C[6,6a]C[6,6a]C[6a])2	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a])	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a])	I[6](C[6,6a]C[6,6a]C[6a])2{1|C<4>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a]){3|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(I[6]C[6,6a]){3|H<1>,4|C<3>}	91.5159	0.000	1	91.1432	0.509	3	91.1432	0.509	3	91.1432	0.509	3	91.1432	0.509	3	91.1432	0.509	3
159	217	217	6:SP2_SP2_SP2	Si[6a]	N[6a]	N[6a]	3:3:2:	3:3:3:	3:3:3:	N[6a]-3:N[6a]-3:P-2:	Si[6a]-3:C[6a]-3:C[6a]-3:	Si[6a]-3:C[6a]-3:C[6a]-3:	Si[6a](N[6a]C[6a]2)2(PH)	N[6a](Si[6a]N[6a]P)(C[6a]C[6a]2)(C[6a]C[6a]C)	N[6a](Si[6a]N[6a]P)(C[6a]C[6a]2)(C[6a]C[6a]C)	Si[6a](N[6a]C[6a]2)2(PH){1|C<4>,6|C<3>}	N[6a](Si[6a]N[6a]P)(C[6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,2|C<4>,4|C<3>}	N[6a](Si[6a]N[6a]P)(C[6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,2|C<4>,4|C<3>}	106.4930	0.000	1	106.4930	0.000	1	106.4930	0.000	1	106.4930	0.000	1	102.2871	35.378	2	102.2871	35.378	2
159	217	217	6:SP2_SP2_SP2	Si[6a]	N[6a]	N[6a]	3:3:3:	3:3:3:	3:3:3:	N[6a]-3:N[6a]-3:N[6]-3:	Si[6a]-3:C[6a]-3:C[6a]-3:	Si[6a]-3:C[6a]-3:C[6a]-3:	Si[6a](N[6a]C[6a]2)2(N[6]C[6]2)	N[6a](Si[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]C)	N[6a](Si[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]C)	Si[6a](N[6a]C[6a]2)2(N[6]C[6]2){1|C<4>,2|H<1>,8|C<3>}	N[6a](Si[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,2|C<4>,6|C<3>}	N[6a](Si[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,2|C<4>,6|C<3>}	98.0813	0.000	1	98.0813	0.000	1	98.0813	0.000	1	98.0813	0.000	1	102.2871	35.378	2	102.2871	35.378	2
159	217	856	0:SP2_SP2_SP2	Si[6a]	N[6a]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[6a]-3:N[6a]-3:N[6]-3:	Si[6a]-3:C[6a]-3:C[6a]-3:	Si[6a]-3:C[6]-3:C[6]-3:	Si[6a](N[6a]C[6a]2)2(N[6]C[6]2)	N[6a](Si[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]C)	N[6](Si[6a]N[6a]2)(C[6]C[6]H)2	Si[6a](N[6a]C[6a]2)2(N[6]C[6]2){1|C<4>,2|H<1>,8|C<3>}	N[6a](Si[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,2|C<4>,6|C<3>}	N[6](Si[6a]N[6a]2)(C[6]C[6]H)2{2|H<1>,5|C<3>}	96.4986	0.425	2	96.4986	0.180	2	96.4986	0.180	2	96.4986	0.180	2	96.4986	0.180	2	96.4986	0.180	2
159	217	940	0:SP2_SP-NON_SP2	Si[6a]	N[6a]	P	3:3:2:	3:3:3:	3:1:	N[6a]-3:N[6a]-3:P-2:	Si[6a]-3:C[6a]-3:C[6a]-3:	Si[6a]-3:H-1:	Si[6a](N[6a]C[6a]2)2(PH)	N[6a](Si[6a]N[6a]P)(C[6a]C[6a]2)(C[6a]C[6a]C)	P(Si[6a]N[6a]2)(H)	Si[6a](N[6a]C[6a]2)2(PH){1|C<4>,6|C<3>}	N[6a](Si[6a]N[6a]P)(C[6a]C[6a]2)(C[6a]C[6a]C){1|H<1>,2|C<4>,4|C<3>}	P(Si[6a]N[6a]2)(H)	126.7535	2.572	2	126.7535	6.614	2	126.7535	6.614	2	126.7535	6.614	2	126.7535	6.614	2	126.7535	6.614	2
170	643	951	0:SPD7_SP-NON_SP2	C	C[6a]	H	3:1:1:1:1:1:1:	3:3:7:	7:	C[6a]-3:H-1:H-1:H-1:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-7:	C-7:	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH6)	H(CC[6a]H5)	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH6){1|C<3>,1|C<4>,1|C<7>}	H(CC[6a]H5)	109.4828	1.397	6	109.4828	1.952	6	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33
170	643	951	0:SPD7_SP-NON_SP2	C	C[6a]	H	3:1:1:1:1:1:1:	3:3:7:	7:	C[6a]-3:H-1:H-1:H-1:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-7:	C-7:	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6)	H(CC[6a]H5)	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6){1|C<3>,1|C<4>,1|C<7>}	H(CC[6a]H5)	109.4628	0.728	6	109.4686	0.175	27	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33
170	643	951	0:SPD7_SP-NON_SP2	C	C[6a]	H	3:1:1:1:1:1:1:	3:3:7:	7:	C[6a]-3:H-1:H-1:H-1:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-7:	C-7:	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6)	H(CC[6a]H5)	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6){1|C<3>,2|C<4>}	H(CC[6a]H5)	109.4388	0.210	6	109.4686	0.175	27	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33
170	643	951	0:SPD7_SP-NON_SP2	C	C[6a]	H	3:1:1:1:1:1:1:	3:3:7:	7:	C[6a]-3:H-1:H-1:H-1:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-7:	C-7:	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6)	H(CC[6a]H5)	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6){1|C<3>,2|H<1>}	H(CC[6a]H5)	109.4843	0.358	14	109.4686	0.175	27	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33
170	643	951	0:SPD7_SP-NON_SP2	C	C[6a]	H	3:1:1:1:1:1:1:	3:3:7:	7:	C[6a]-3:H-1:H-1:H-1:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-7:	C-7:	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6)	H(CC[6a]H5)	C(C[6a]C[6a]2)(H)6	C[6a](C[6a]C[6a]H)2(CH6){3|C<3>}	H(CC[6a]H5)	109.4620	0.000	1	109.4686	0.175	27	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33	109.4712	0.447	33
170	930	951	0:SPD7_SP-NON_SP2	C	C	H	3:1:1:1:1:1:1:	7:2:1:	7:	C-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:O-2:O-1:	C-7:	C(COO)(H)6	C(CH6)(OH)(O)	H(CCH5)	C(COO)(H)6	C(CH6)(OH)(O)	H(CCH5)	109.4697	1.224	6	109.4697	1.499	6	109.4697	1.499	6	109.4697	1.499	6	108.5780	41.962	12	108.5780	41.962	12
170	930	951	0:SPD7_SP-NON_SP2	C	C	H	3:1:1:1:1:1:1:	7:3:1:	7:	C-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:C-3:O-1:	C-7:	C(CCO)(H)6	C(CH6)(CCN)(O)	H(CCH5)	C(CCO)(H)6	C(CH6)(CCN)(O)	H(CCH5)	107.6863	9.429	6	107.6863	88.910	6	107.6863	88.910	6	107.6863	88.910	6	108.5780	41.962	12	108.5780	41.962	12
170	941	951	0:SPD7_SP-NON_SP2	C	N	H	2:1:1:1:1:1:1:	7:2:	7:	N-2:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:C-2:	C-7:	C(NC)(H)6	N(CH6)(CPt)	H(CH5N)	C(NC)(H)6	N(CH6)(CPt)	H(CH5N)	109.4937	0.036	6	109.4937	0.001	6	109.4937	0.001	6	109.4937	0.001	6	109.4937	0.001	6	109.4937	0.001	6
170	951	951	0:SPD7_SP-NON_SP-NON	C	H	H	2:1:1:1:1:1:1:	7:	7:	C-2:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:	C(CN)(H)6	H(CCH5)	H(CCH5)	C(CN)(H)6	H(CCH5)	H(CCH5)	101.7762	36.828	9	101.7762	1356.267	9	101.7762	1356.267	9	97.0807	1271.961	25	94.9126	1200.033	164	94.9126	1200.033	164
170	951	951	0:SPD7_SP-NON_SP-NON	C	H	H	2:1:1:1:1:1:1:	7:	7:	N-2:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:	C(NC)(H)6	H(CH5N)	H(CH5N)	C(NC)(H)6	H(CH5N)	H(CH5N)	94.4395	35.932	16	94.4395	1291.126	16	94.4395	1291.126	16	97.0807	1271.961	25	94.9126	1200.033	164	94.9126	1200.033	164
170	951	951	0:SPD7_SP-NON_SP-NON	C	H	H	3:1:1:1:1:1:1:	7:	7:	C-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:	C(CCO)(H)6	H(CCH5)	H(CCH5)	C(CCO)(H)6	H(CCH5)	H(CCH5)	95.1333	35.911	15	95.1333	1289.610	15	92.6382	1192.650	28	94.5226	1195.215	139	94.9126	1200.033	164	94.9126	1200.033	164
170	951	951	0:SPD7_SP-NON_SP-NON	C	H	H	3:1:1:1:1:1:1:	7:	7:	C-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:	C(COO)(H)6	H(CCH5)	H(CCH5)	C(COO)(H)6	H(CCH5)	H(CCH5)	89.7592	34.090	13	89.7592	1162.155	13	92.6382	1192.650	28	94.5226	1195.215	139	94.9126	1200.033	164	94.9126	1200.033	164
170	951	951	0:SPD7_SP-NON_SP-NON	C	H	H	3:1:1:1:1:1:1:	7:	7:	C[6a]-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:	C(C[6a]C[6a]2)(H)6	H(CC[6a]H5)	H(CC[6a]H5)	C(C[6a]C[6a]2)(H)6	H(CC[6a]H5)	H(CC[6a]H5)	96.0073	33.825	99	96.0073	1144.139	99	96.0073	1144.139	99	94.5226	1195.215	139	94.9126	1200.033	164	94.9126	1200.033	164
170	951	951	0:SPD7_SP-NON_SP-NON	C	H	H	3:1:1:1:1:1:1:	7:	7:	N-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:	C(NC[6a]C)(H)6	H(CH5N)	H(CH5N)	C(NC[6a]C)(H)6	H(CH5N)	H(CH5N)	86.6705	42.163	12	86.6705	1777.734	12	86.6705	1777.734	12	94.5226	1195.215	139	94.9126	1200.033	164	94.9126	1200.033	164
170	951	956	0:SPD7_SP-NON_SP2	C	H	N	3:1:1:1:1:1:1:	7:	3:7:7:	N-3:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C[6a]-3:C-7:C-7:	C(NC[6a]C)(H)6	H(CH5N)	N(C[6a]C[6a]2)(CH6)2	C(NC[6a]C)(H)6	H(CH5N)	N(C[6a]C[6a]2)(CH6)2	109.4754	0.038	5	109.4754	0.001	5	109.4754	0.001	5	109.4754	0.001	5	109.4754	0.001	5	109.4754	0.001	5
170	951	983	0:SPD7_SP-NON_SP1	C	H	C	2:1:1:1:1:1:1:	7:	7:1:	C-2:H-1:H-1:H-1:H-1:H-1:H-1:	C-7:	C-7:N-1:	C(CN)(H)6	H(CCH5)	C(CH6)(N)	C(CN)(H)6	H(CCH5)	C(CH6)(N)	109.8997	0.014	3	109.8997	0.000	3	109.8997	0.000	3	109.8997	0.000	3	109.8997	0.000	3	109.8997	0.000	3
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,5a]	3:3:	2:2:3:	3:3:2:	C[5a,5a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:B[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(B[5a]B[5a]S[5a])	B[5a](S[5a]C[5a,5a])2(B[5a]S[5a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]B[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(B[5a]B[5a]S[5a]){1|C<3>,1|H<1>,3|S<2>}	B[5a](S[5a]C[5a,5a])2(B[5a]S[5a]2){4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]B[5a]){1|B<3>,1|H<1>}	95.7281	0.212	2	95.7281	0.045	2	95.7281	0.045	2	95.7281	0.045	2	95.7281	0.045	2	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:Br-1:	C[5,6a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(B[5a]S[5a]Br)	B[5a](S[5a]C[5a,6a])2(Br)	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(B[5a]S[5a]Br){1|S<2>,2|C<3>}	B[5a](S[5a]C[5a,6a])2(Br){2|C<3>}	C[5a,6a](C[5,6a]C[5,6a]S[5])(C[5a,6a]C[6a]S[5a])(S[5a]B[5a]){1|Br<1>,1|B<4>,1|C<3>,1|H<1>,1|S<3>}	94.6646	0.000	1	94.6646	0.000	1	94.6646	0.000	1	95.0464	0.078	8	95.7225	1.066	12	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	B[5a](S[5a]C[5a,6a])2(Br)	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|H<1>,2|C<3>}	B[5a](S[5a]C[5a,6a])2(Br){2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	94.9787	0.000	1	94.9787	0.000	1	95.1009	0.064	7	95.0464	0.078	8	95.7225	1.066	12	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	B[5a](S[5a]C[5a,6a])2(Br)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|H<1>,2|C<3>}	B[5a](S[5a]C[5a,6a])2(Br){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	95.2775	0.130	2	95.2775	0.017	2	95.1009	0.064	7	95.0464	0.078	8	95.7225	1.066	12	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	B[5a](S[5a]C[5a,6a])2(Br)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|H<1>,2|C<3>}	B[5a](S[5a]C[5a,6a])2(Br){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<3>}	95.4699	0.000	1	95.4699	0.000	1	95.1009	0.064	7	95.0464	0.078	8	95.7225	1.066	12	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	B[5a](S[5a]C[5a,6a])2(Br)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|S<3>,2|C<3>}	B[5a](S[5a]C[5a,6a])2(Br){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<3>}	94.8379	0.088	2	94.9009	0.016	3	95.1009	0.064	7	95.0464	0.078	8	95.7225	1.066	12	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:Br-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br)	B[5a](S[5a]C[5a,6a])2(Br)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]S[5a]Br){1|S<3>,2|C<3>}	B[5a](S[5a]C[5a,6a])2(Br){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]S)(S[5a]B[5a]){1|Br<1>,1|C<3>,2|H<1>}	95.0270	0.000	1	94.9009	0.016	3	95.1009	0.064	7	95.0464	0.078	8	95.7225	1.066	12	95.7233	0.905	14
181	3	727	5:SP2_SP2_SP2	S[5a]	B[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:B[5a]-3:	S[5a]-2:S[5a]-2:B[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]S[5a])	B[5a](S[5a]C[5a,6a])2(B[5a]S[5a]2)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]S[5a]){1|H<1>,2|C<3>,2|S<2>}	B[5a](S[5a]C[5a,6a])2(B[5a]S[5a]2){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]B[5a]){1|B<3>,1|C<3>,2|H<1>}	97.0748	0.262	4	97.0748	0.069	4	97.0748	0.069	4	97.0748	0.069	4	95.7225	1.066	12	95.7233	0.905	14
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	S[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]O[5a])(S[5a]S[5a])	S[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|O<2>}	S[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|O<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]O[5a])(S[5a]S[5a]){2|C<3>}	98.8323	0.000	1	98.8323	0.000	1	98.8323	0.000	1	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a])	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<3>,1|N<3>}	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|F<1>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a]){1|C<4>,2|C<3>}	98.6121	0.018	2	98.4973	0.052	6	98.4973	0.052	6	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a])	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<3>,1|N<3>}	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(S[5a]S[5a]){1|C<4>,2|C<3>}	98.4399	0.272	4	98.4973	0.052	6	98.4973	0.052	6	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|C<4>,2|C<3>}	99.7209	0.000	1	99.7209	0.000	1	99.1401	1.079	8	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]S[5a]){1|S<2>,2|C<3>}	99.3861	0.000	1	99.3861	0.000	1	99.1401	1.079	8	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]S[5a]){3|C<3>}	98.2797	0.140	2	98.2797	0.019	2	99.1401	1.079	8	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|Cl<1>,2|C<3>}	100.9910	0.000	1	99.3637	1.818	4	99.1401	1.079	8	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|O<1>,2|C<3>}	99.5441	0.000	1	99.3637	1.818	4	99.1401	1.079	8	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]S[5a]){1|O<1>,2|C<3>}	98.4597	1.068	2	99.3637	1.818	4	99.1401	1.079	8	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	519	5:SP2_SP2_SP2	S[5a]	S[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]O)(S[5a]N[5a])	N[5a](C[5a]C[5a]C)(S[5a]S[5a])	S[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|O<1>}	S[5a](C[5a]C[5a]O)(S[5a]N[5a]){1|C<3>}	N[5a](C[5a]C[5a]C)(S[5a]S[5a]){1|O<1>}	98.6694	0.178	4	98.6694	0.032	4	98.6694	0.032	4	98.8218	0.525	19	98.8218	0.525	19	98.8218	0.525	19
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,5a]	3:2:	2:2:	3:3:2:	C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]N[5a]O[5a])(C[5a]C[5a]C)(S[5a]S[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|O<2>,2|C<3>}	S[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|O<2>}	C[5a,5a](C[5a,5a]N[5a]O[5a])(C[5a]C[5a]C)(S[5a]S[5a]){1|O<1>}	90.8294	0.000	1	90.8294	0.000	1	90.8294	0.000	1	90.8294	0.000	1	91.9860	1.007	3	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,5a]	3:2:	3:2:	3:3:2:	C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a])	S[5a](C[5a]C[5a,5a]O)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6]C[5a,6]S[6])(S[5a]S[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	S[5a](C[5a]C[5a,5a]O)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6]C[5a,6]S[6])(S[5a]S[5a]){1|C<3>,1|O<1>,2|C<4>}	92.5643	0.088	2	92.5643	0.008	2	92.5643	0.008	2	92.5643	0.008	2	91.9860	1.007	3	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6]	3:2:	2:2:	3:3:2:	C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|F<1>,1|N<3>}	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<3>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5,6]F)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	91.0089	0.057	2	91.0089	0.003	2	91.6046	0.743	6	91.6046	0.743	6	91.6046	0.743	6	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6]	3:2:	2:2:	3:3:2:	C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6])	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a])	S[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>}	S[5a](N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<3>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	91.9024	0.939	4	91.9024	0.882	4	91.6046	0.743	6	91.6046	0.743	6	91.6046	0.743	6	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5,6a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5,6a]C[5,6a]N[5])(C[5a,6a]C[6a]N[5a])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5,6a]C[5,6a]N[5])(C[5a,6a]C[6a]N[5a])(S[5a]S[5a]){1|C<3>,1|C<4>,2|S<2>}	91.1592	0.000	1	91.1592	0.000	1	91.1592	0.000	1	91.5053	0.138	8	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]N[5a])(C[6a]C[6a]H)(S[5a]S[5a]){1|C<3>,1|C<4>,1|S<2>}	92.2153	0.000	1	92.2153	0.000	1	91.5547	0.139	7	91.5053	0.138	8	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<2>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]O)(S[5a]S[5a]){1|O<1>,2|C<3>}	91.5651	0.332	2	91.5651	0.110	2	91.5547	0.139	7	91.5053	0.138	8	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]Cl)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]Cl)(S[5a]S[5a]){1|Cl<1>,1|C<3>,1|N<2>}	91.4942	0.000	1	91.4942	0.000	1	91.5547	0.139	7	91.5053	0.138	8	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]N)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]N)(S[5a]S[5a]){1|C<3>,1|O<1>,1|S<2>}	91.1482	0.000	1	91.1482	0.000	1	91.5547	0.139	7	91.5053	0.138	8	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|O<1>,2|C<3>}	S[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]O)(S[5a]S[5a]){1|C<3>,1|O<1>,1|S<2>}	91.4476	0.305	2	91.4476	0.093	2	91.5547	0.139	7	91.5053	0.138	8	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a]){4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a]){1|C<2>,1|H<1>,4|C<3>}	96.1505	0.000	1	95.8031	0.241	2	95.8031	0.241	2	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a]){4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6,6a]C[6,6a]C[6])(S[5a]S[5a]){1|H<1>,5|C<3>}	95.4558	0.000	1	95.8031	0.241	2	95.8031	0.241	2	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6,6a])(S[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]S[5a]){1|H<1>,5|C<3>}	95.7174	0.579	2	95.7174	0.336	2	95.8984	0.120	16	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]S[5a]){1|H<1>,5|C<3>}	95.9242	0.326	14	95.9242	0.106	14	95.8984	0.120	16	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[5,6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[5,6a]H)(S[5a]S[5a]){1|S<2>,3|C<3>}	96.0058	0.090	2	96.0058	0.008	2	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a]H)(S[5a]S[5a]){1|H<1>,3|C<3>}	95.6799	0.302	4	95.6799	0.091	4	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]C)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]C)(S[5a]S[5a]){1|H<1>,3|C<3>}	96.8094	0.000	1	96.8094	0.000	1	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a]){1|H<1>,3|C<3>}	95.5299	0.526	2	95.5959	0.151	3	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]S[5a]){1|H<1>,3|C<3>}	95.7279	0.000	1	95.5959	0.151	3	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a]){1|H<1>,3|C<3>}	94.9565	0.000	1	95.0645	0.023	2	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a])	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|N<3>,3|C<3>}	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]N)(S[5a]S[5a]){1|H<1>,3|C<3>}	95.1726	0.000	1	95.0645	0.023	2	95.7048	0.261	12	95.8146	0.178	30	94.9074	3.335	38	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	2:2:	3:2:1:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]O)(S[5a]N[5a])	S[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]N[5a]){1|C<3>}	S[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|O<1>}	C[5a](C[5a]N[5a]C)(S[5a]S[5a])(O)	93.6501	0.146	4	93.6501	0.021	4	93.6501	0.021	4	93.6501	0.021	4	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	2:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]N[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]S[5a])(O)	S[5a](C[5a]N[5a]O)(S[5a]C[5a]){1|C<3>}	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]S[5a])(O){1|C<3>}	94.9377	0.000	1	94.9377	0.000	1	94.9377	0.000	1	94.9377	0.000	1	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a,5a]O)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]S[5a])(O)	S[5a](C[5a]C[5a,5a]O)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	S[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]S[5a])(O){1|C<4>,2|C<3>}	99.3305	0.020	2	99.3305	0.000	2	99.3305	0.000	2	97.3996	5.060	5	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	S[5a](C[5a]C[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|O<1>}	S[5a](C[5a]C[5a]O)(S[5a]C[5a]){2|Cl<1>}	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(Cl){1|O<1>}	93.8709	0.000	1	93.8709	0.000	1	93.8709	0.000	1	97.3996	5.060	5	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]C[5a]){2|Cl<1>}	S[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|O<1>}	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O){1|Cl<1>}	97.6057	0.000	1	97.6057	0.000	1	97.2330	0.278	2	97.3996	5.060	5	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[5a]N)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O)	S[5a](C[5a]C[5a]O)(S[5a]C[5a]){1|Cl<1>,1|N<3>}	S[5a](C[5a]C[5a]N)(S[5a]C[5a]){1|Cl<1>,1|O<1>}	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(O){1|N<3>}	96.8603	0.000	1	96.8603	0.000	1	97.2330	0.278	2	97.3996	5.060	5	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]O)(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]S[5a])	S[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	S[5a](C[5a]N[5a]O)(S[5a]C[5a]){1|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]S[5a]){1|O<1>,2|C<3>,2|H<1>}	93.0434	0.000	1	93.0434	0.000	1	93.0434	0.000	1	93.0434	0.000	1	95.3417	5.368	12	94.5113	4.694	59
181	181	727	5:SP2_SP2_SP2	S[5a]	S[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)(S[5a]C[5a])	S[5a](C[5a]C[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H)	S[5a](C[5a]C[5a]N)(S[5a]C[5a]){1|Cl<1>,1|O<1>}	S[5a](C[5a]C[5a]O)(S[5a]C[5a]){1|Cl<1>,1|N<3>}	C[5a](C[5a]C[5a]Cl)(S[5a]S[5a])(NC[6a]H){1|O<1>}	94.5212	0.000	1	94.5212	0.000	1	94.5212	0.000	1	94.5212	0.000	1	95.3417	5.368	12	94.5113	4.694	59
181	461	727	5:SP2_SP2_SP2	S[5a]	As[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:As[5a]-2:	N[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]N[5a])	As[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]As[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	As[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]As[5a]){1|C<3>,1|C<4>,2|H<1>}	95.4424	0.000	1	95.4424	0.000	1	95.4424	0.000	1	95.4424	0.000	1	95.4424	0.000	1	95.4424	0.000	1
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	2:2:	N[5a]-2:N[5a]-2:	As[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:	S[5a](N[5a]As[5a])(N[5a]S[5a])	N[5a](As[5a]C[6a]S[5a])(S[5a]N[5a])	N[5a](S[5a]As[5a])(S[5a]N[5a])	S[5a](N[5a]As[5a])(N[5a]S[5a]){1|C<3>}	N[5a](As[5a]C[6a]S[5a])(S[5a]N[5a]){2|C<3>}	N[5a](S[5a]As[5a])(S[5a]N[5a]){1|C<3>}	115.6990	1.418	3	115.6990	2.012	3	115.6990	2.012	3	115.6990	2.012	3	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:	S[5a](N[5a]C[5,5a])2	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	S[5a](N[5a]C[5,5a])2{2|S<2>}	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|C<3>,1|S<2>}	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|C<3>,1|S<2>}	99.0351	0.000	1	98.9328	0.049	11	98.9328	0.049	11	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:	S[5a](N[5a]C[5,5a])2	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a])	S[5a](N[5a]C[5,5a])2{2|S<2>}	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|N<2>,1|S<2>}	N[5a](C[5,5a]C[5,5a]S[5])(S[5a]N[5a]){1|N<2>,1|S<2>}	98.9226	0.232	10	98.9328	0.049	11	98.9328	0.049	11	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	S[5a](N[5a]C[5a,5a])2	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])2{2|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	101.1659	0.171	7	101.1659	0.029	7	101.1171	0.032	14	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	S[5a](N[5a]C[5a,5a])2	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])2{2|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>}	100.9495	0.127	4	100.9495	0.016	4	101.1171	0.032	14	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:	S[5a](N[5a]C[5a,5a])2	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a])	S[5a](N[5a]C[5a,5a])2{2|N<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a]){1|N<2>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]N[5a]){1|N<2>,1|S<2>}	101.2270	0.114	3	101.2270	0.013	3	101.1171	0.032	14	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:	S[5a](N[5a]C[5a,6])2	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a])	S[5a](N[5a]C[5a,6])2{2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|O<1>,2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]N[5a]){1|O<1>,2|C<3>}	100.7340	0.334	4	100.7340	0.111	4	100.7340	0.111	4	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	99.9608	0.241	4	100.3935	0.226	13	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){3|C<3>}	100.5858	0.426	9	100.3935	0.226	13	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	99.4215	0.486	4	99.4215	0.236	4	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	100.6205	0.148	2	100.6205	0.022	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	100.5570	0.000	1	100.5570	0.000	1	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	100.0025	0.303	7	100.0025	0.092	7	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	101.6820	0.000	1	101.0410	0.822	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	100.4000	0.000	1	101.0410	0.822	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	100.2840	0.278	3	100.2840	0.077	3	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	100.9020	0.159	3	100.9020	0.025	3	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	100.9790	0.000	1	100.8060	0.060	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	100.6330	0.000	1	100.8060	0.060	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(S[5a]N[5a]){3|C<3>}	100.7655	0.176	2	100.7655	0.031	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]N[5a]){3|C<3>}	100.9299	0.267	9	100.9299	0.071	9	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|B<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|B<3>,2|C<3>}	101.9040	0.519	2	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	101.4497	0.144	3	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	100.8344	0.973	4	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	101.0715	0.627	2	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	101.2480	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	101.2483	0.672	12	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	101.3143	0.108	3	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	101.3550	0.186	5	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	101.2392	0.310	24	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	101.2170	0.033	3	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Br<1>,2|C<3>}	100.7550	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Cl<1>,2|C<3>}	102.0640	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	101.3330	0.211	29	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	100.9260	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	101.0988	0.211	5	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	101.1128	0.236	12	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<4>,2|C<3>}	100.7240	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	101.0237	0.299	14	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	101.0010	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|I<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	100.3190	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	101.2270	0.000	1	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	101.0900	0.317	4	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	100.8264	0.180	9	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Si<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|Si<4>,2|C<3>}	101.1398	0.108	5	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){3|C<3>}	101.2042	0.643	55	101.1887	0.219	199	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){2|C<3>}	101.6760	0.226	2	101.6760	0.051	2	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:	S[5a](N[5a]C[5a,6a])2	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a,6a])2{2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a]){1|C<3>,1|N<2>}	101.2902	0.515	6	101.2902	0.265	6	101.0565	0.323	255	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]C)(S[5a]N[5a])	N[5a](C[5a]C[5a]N)(S[5a]N[5a])	S[5a](N[5a]C[5a])2{1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(S[5a]N[5a]){1|N<3>}	N[5a](C[5a]C[5a]N)(S[5a]N[5a]){1|C<3>}	99.2160	0.000	1	99.2160	0.000	1	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	N[5a](C[5a]C[5a]2)(S[5a]N[5a])	S[5a](N[5a]C[5a])2{2|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]2)(S[5a]N[5a]){1|N<2>,2|C<3>}	98.9398	0.032	2	98.9398	0.001	2	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(S[5a]N[5a])	S[5a](N[5a]C[5a])2{1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C[5])(S[5a]N[5a]){2|C<3>,2|O<2>}	98.6886	0.046	2	98.6886	0.002	2	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])	S[5a](N[5a]C[5a])2{2|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]N[5a]){3|C<3>}	98.9900	0.000	1	98.9900	0.000	1	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]N[6])(S[5a]N[5a])	N[5a](C[5a]C[5a]O)(S[5a]N[5a])	S[5a](N[5a]C[5a])2{1|N<3>,1|O<2>}	N[5a](C[5a]C[5a]N[6])(S[5a]N[5a]){1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]O)(S[5a]N[5a]){1|N<3>}	97.9309	0.000	1	97.9309	0.000	1	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2{1|S<2>,1|S<3>}	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<3>}	99.1505	0.000	1	98.6999	0.098	12	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	519	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a]	2:2:	3:2:	3:2:	N[5a]-2:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:	S[5a](N[5a]C[5a])2	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	N[5a](C[5a]C[5a]S)(S[5a]N[5a])	S[5a](N[5a]C[5a])2{2|S<2>}	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	N[5a](C[5a]C[5a]S)(S[5a]N[5a]){1|S<2>}	98.6590	0.292	11	98.6999	0.098	12	98.7259	0.118	19	100.8318	0.740	303	100.9776	2.899	306	100.9776	2.899	306
181	519	647	5:SP2_SP2_SP2	S[5a]	N[5a]	As[5a]	3:2:	2:2:	3:2:2:	As[5a]-3:N[5a]-2:	S[5a]-2:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](As[5a]C[6a]N[5a])(N[5a]S[5a])	N[5a](S[5a]As[5a])(S[5a]N[5a])	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a])	S[5a](As[5a]C[6a]N[5a])(N[5a]S[5a]){2|C<3>}	N[5a](S[5a]As[5a])(S[5a]N[5a]){1|C<3>}	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a]){2|C<3>,2|C<4>}	100.2480	0.279	2	100.2463	0.039	3	100.2463	0.039	3	100.2463	0.039	3	100.2463	0.039	3	100.2463	0.039	3
181	519	647	5:SP2_SP2_SP2	S[5a]	N[5a]	As[5a]	3:2:	2:2:	3:2:2:	As[5a]-3:N[5a]-2:	S[5a]-2:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](As[5a]C[6a]N[5a])(N[5a]S[5a])	N[5a](S[5a]As[5a])(S[5a]N[5a])	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a])	S[5a](As[5a]C[6a]N[5a])(N[5a]S[5a]){2|C<3>}	N[5a](S[5a]As[5a])(S[5a]N[5a]){1|C<3>}	As[5a](C[6a]C[6a]2)(N[5a]S[5a])(S[5a]N[5a]){2|C<3>,2|H<1>}	100.2430	0.000	1	100.2463	0.039	3	100.2463	0.039	3	100.2463	0.039	3	100.2463	0.039	3	100.2463	0.039	3
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,5a]	3:2:	3:2:	3:3:2:	C[5a,5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a]){1|H<1>,2|C<3>}	92.8043	0.000	1	92.8043	0.000	1	92.8043	0.000	1	92.8043	0.000	1	92.8043	0.000	1	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])	N[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]){3|C<3>}	N[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(S[5a]N[5a]){1|C<3>,2|H<1>}	92.0331	0.246	11	92.0331	0.061	11	92.0331	0.061	11	94.5567	12.612	17	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|H<1>,2|C<3>}	N[5a](S[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(S[5a]N[5a]){1|C<3>,1|H<1>,1|S<2>}	99.9132	0.247	2	99.9132	0.061	2	99.1833	0.540	6	94.5567	12.612	17	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	N[5a](S[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(S[5a]N[5a]){1|C<3>,1|O<1>,1|S<2>}	98.3257	0.268	2	98.3257	0.072	2	99.1833	0.540	6	94.5567	12.612	17	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<1>,2|C<3>}	N[5a](S[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a]){1|C<3>,1|H<1>,1|O<2>}	99.3137	0.000	1	99.3110	0.000	2	99.1833	0.540	6	94.5567	12.612	17	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	2:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	S[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a])	N[5a](S[5a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]){1|O<2>,2|C<3>}	N[5a](S[5a]C[5a,6a])2{2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]O)(S[5a]N[5a]){1|C<3>,1|H<1>,1|O<1>}	99.3084	0.000	1	99.3110	0.000	2	99.1833	0.540	6	94.5567	12.612	17	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a]C[5a,6a]N[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6a]N[6])(S[5a]C[5a,6a]){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]N[5a]){1|C<3>,1|N<3>,2|H<1>}	94.1823	0.608	2	94.1823	0.370	2	94.1823	0.370	2	94.1950	0.185	3	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a,6a]	3:2:	3:2:	3:3:2:	C[5a,6a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a,6a]-3:N[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a]C[3])(S[5a]N[5a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a]){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a]C[3])(S[5a]N[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	94.2204	0.000	1	94.2204	0.000	1	94.2204	0.000	1	94.1950	0.185	3	94.5024	10.658	20	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:1:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	92.9418	0.000	1	92.9418	0.000	1	92.9418	0.000	1	92.9418	0.000	1	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]N)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	S[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|H<1>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	92.7468	0.000	1	92.7468	0.000	1	92.7468	0.000	1	93.0820	0.072	4	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:2:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]S)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]N[5a]){1|C<3>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|S<2>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(SC)	93.1937	0.184	3	93.1937	0.034	3	93.1937	0.034	3	93.0820	0.072	4	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	S[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CHN)	92.4378	0.000	1	92.4378	0.000	1	93.0747	0.452	3	93.2102	0.233	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	S[5a](C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(CNO)	93.3931	0.545	2	93.3931	0.297	2	93.0747	0.452	3	93.2102	0.233	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	S[5a](C[5a]C[5a]N)(N[5a]N[5a]){1|C<3>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(NCC)	93.6803	0.000	1	93.6803	0.000	1	93.6803	0.000	1	93.2102	0.233	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N[6]-3:	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<2>,2|C<4>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	92.9471	0.000	1	93.1890	0.108	3	93.1890	0.108	3	93.2102	0.233	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:2:3:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N[6]-3:	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])(N[5a]N[5a]){1|C<3>,2|C<4>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	93.3100	0.358	2	93.1890	0.108	3	93.1890	0.108	3	93.2102	0.233	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	2:2:	3:3:2:	C[5a]-3:N[5a]-2:	N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(N[5a]N[5a])	N[5a](N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]N[5a])(C[5a]N[5a]C)(S[5a]N[5a])	S[5a](C[5a]C[5a]2)(N[5a]N[5a]){1|C<4>,1|N<2>,1|N<3>}	N[5a](N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a,5a]N[5a])(C[5a]N[5a]C)(S[5a]N[5a]){1|C<3>,2|N<2>}	92.5200	0.000	1	92.5200	0.000	1	92.5200	0.000	1	92.5200	0.000	1	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:1:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	O[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a])	C[5a](O[5a]C[5a])(S[5a]N[5a])(O)	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a]){1|C<3>,1|O<1>,1|S<2>}	C[5a](O[5a]C[5a])(S[5a]N[5a])(O){1|C<3>}	93.2277	0.135	2	93.3539	0.057	3	93.4316	0.062	4	93.4316	0.062	4	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:1:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	O[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a])	C[5a](O[5a]C[5a])(S[5a]N[5a])(O)	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	N[5a](C[5a]C[5a]O[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[5a](O[5a]C[5a])(S[5a]N[5a])(O){1|C<3>}	93.6064	0.000	1	93.3539	0.057	3	93.4316	0.062	4	93.4316	0.062	4	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:1:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	O[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]O[5a]O)(N[5a]C[5a])	N[5a](C[5a]O[5a]C)(S[5a]C[5a])	C[5a](O[5a]C[5a])(S[5a]N[5a])(O)	S[5a](C[5a]O[5a]O)(N[5a]C[5a]){1|C<3>}	N[5a](C[5a]O[5a]C)(S[5a]C[5a]){1|O<1>}	C[5a](O[5a]C[5a])(S[5a]N[5a])(O){1|C<3>}	93.6645	0.000	1	93.6645	0.000	1	93.4316	0.062	4	93.4316	0.062	4	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN)	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	N[5a](C[5a]N[5a]C)(S[5a]C[5a]){1|N<2>}	C[5a](N[5a]C[5a])(S[5a]N[5a])(NN){1|C<4>}	91.0492	0.068	2	91.0492	0.005	2	91.0492	0.005	2	91.6338	1.028	3	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]S)(N[5a]C[5a])	N[5a](C[5a]N[5a]S)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(SSn)	S[5a](C[5a]N[5a]S)(N[5a]C[5a]){1|S<2>}	N[5a](C[5a]N[5a]S)(S[5a]C[5a]){1|S<2>}	C[5a](N[5a]C[5a])(S[5a]N[5a])(SSn){1|S<2>}	92.8030	0.000	1	92.8030	0.000	1	92.8030	0.000	1	91.6338	1.028	3	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6]-3:	S[5a](C[5a]N[5a]C[6])(N[5a]C[5a])	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(C[6]C[6]2)	S[5a](C[5a]N[5a]C[6])(N[5a]C[5a]){3|C<3>}	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a]){3|C<3>}	C[5a](N[5a]C[5a])(S[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	98.0272	0.000	1	98.0272	0.000	1	98.0272	0.000	1	92.5546	3.746	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|C<4>}	N[5a](C[5a]N[5a]C)(S[5a]C[5a]){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|C<4>}	91.9476	0.293	6	91.9476	0.086	6	91.9465	0.055	9	92.5546	3.746	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]N)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	N[5a](C[5a]N[5a]N)(S[5a]C[5a]){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]N[5a])(NC[6a]H){1|N<3>}	91.9128	0.060	2	91.9128	0.004	2	91.9465	0.055	9	92.5546	3.746	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	2:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(N[5a]C[5a])	N[5a](C[5a]N[5a]N)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH)	S[5a](C[5a]N[5a]N)(N[5a]C[5a]){1|N<3>}	N[5a](C[5a]N[5a]N)(S[5a]C[5a]){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]N[5a])(NHH){1|N<3>}	92.0070	0.000	1	92.0070	0.000	1	91.9465	0.055	9	92.5546	3.746	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(Br)	S[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(Br){2|C<3>}	96.0176	0.000	1	96.0176	0.000	1	96.0176	0.000	1	96.1155	0.551	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H)	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|N<2>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H){1|C<4>,2|C<3>}	97.0267	0.000	1	97.1127	0.015	2	97.1127	0.015	2	96.1155	0.551	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H)	S[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<1>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H){1|C<4>,2|C<3>}	97.1987	0.000	1	97.1127	0.015	2	97.1127	0.015	2	96.1155	0.551	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]2)(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]C[5a]){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	95.4493	0.000	1	95.4493	0.000	1	95.6413	0.132	4	96.1155	0.551	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:1:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])(H)	S[5a](C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])(H){1|H<1>,2|C<3>}	95.7053	0.416	3	95.7053	0.173	3	95.6413	0.132	4	96.1155	0.551	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5,5a]-3:S[5a]-2:	N[5,5a]-3:S[5a]-2:N-2:	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])	N[5a](C[5,5a]N[5,5a]O[5])(S[5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a])	S[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a]){1|C<3>,1|O<2>}	N[5a](C[5,5a]N[5,5a]O[5])(S[5a]C[5a]){1|N<2>,2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(S[5a]N[5a])(NC[6a]){1|O<2>,2|C<3>}	95.9299	0.000	1	95.9299	0.000	1	95.9299	0.000	1	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CN)	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]){1|C<3>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CN){1|C<4>,1|N<2>,1|N<3>}	96.6867	0.000	1	96.6867	0.000	1	96.6867	0.000	1	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a,6]-3:S[5a]-2:	N[5a,6]-3:S[5a]-2:N-2:	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])	N[5a](C[5a,6]N[5a,6]C[6])(S[5a]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a])	S[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]){2|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(S[5a]N[5a])(NC[6a]){1|H<1>,2|C<3>}	95.7666	0.000	1	95.7666	0.000	1	95.7666	0.000	1	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]S)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]C[5a]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC){1|C<3>}	95.6443	0.000	1	95.6443	0.000	1	96.2899	0.833	2	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]S)(N[5a]C[5a])	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC)	S[5a](C[5a]C[5a]S)(N[5a]C[5a]){1|C<2>,1|S<2>}	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(SC){1|S<2>}	96.9354	0.000	1	96.9354	0.000	1	96.2899	0.833	2	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a]){2|H<1>,3|C<3>}	93.1343	0.000	1	93.1343	0.000	1	92.9368	0.410	4	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){1|N<2>,2|C<3>}	N[5a](C[5a]C[6a]N[5a])(S[5a]C[5a]){3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]N[5a]){1|H<1>,3|C<3>}	92.4396	0.246	2	92.4396	0.061	2	92.9368	0.410	4	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a])	S[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]){3|C<3>}	N[5a](C[5a]N[5a]C[6])(S[5a]C[5a]){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	93.7336	0.000	1	93.7336	0.000	1	92.9368	0.410	4	94.7456	3.267	9	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN)	S[5a](C[5a]C[5a,5a]C)(N[5a]C[5a,5a]){1|C<3>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]N[5a])(CClN){1|C<4>,1|N<2>,1|N<3>}	97.4237	0.347	3	97.4237	0.120	3	97.4237	0.120	3	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS)	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS){1|C<3>}	94.9710	0.000	1	94.9710	0.000	1	95.2989	0.221	6	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO)	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]N[5a])(COO){1|C<3>}	94.9289	0.320	2	94.9289	0.103	2	95.2989	0.221	6	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){2|Cl<1>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CC[6a]C){1|Cl<1>}	96.0561	0.000	1	96.0561	0.000	1	95.2989	0.221	6	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN)	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){2|Cl<1>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(S[5a]N[5a])(CHN){1|Cl<1>}	95.4606	0.000	1	95.4606	0.000	1	95.2989	0.221	6	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(N[5a]C[5a]){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O){1|S<4>}	95.4478	0.000	1	95.4478	0.000	1	95.2989	0.221	6	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:2:3:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:C[4]-3:	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2)	S[5a](C[5a]N[5a]C[4])(N[5a]C[5a]){2|C<3>,2|S<2>}	N[5a](C[5a]N[5a]C)(S[5a]C[5a]){2|C<3>}	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2){1|N<2>,1|S<2>,2|C<3>}	94.3013	0.000	1	94.3013	0.000	1	94.3013	0.000	1	95.8366	1.444	10	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a])	N[5a](C[5,5a]C[5,5a]C[5,6])(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]){1|C<4>,3|C<3>}	N[5a](C[5,5a]C[5,5a]C[5,6])(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]N[5a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	97.6371	0.000	1	97.6371	0.000	1	97.6371	0.000	1	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a]){3|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(S[5a]N[5a]){1|S<2>,3|C<3>,3|H<1>}	97.1696	0.000	1	97.1696	0.000	1	97.1696	0.000	1	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a,6]-3:S[5a]-2:	C[5a,6]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]){1|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(S[5a]N[5a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	96.9608	0.000	1	96.9608	0.000	1	96.9608	0.000	1	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[5])(N[5a]C[5a])	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5]C[5]S[5])(C[5a]C[5a]Cl)(S[5a]N[5a])	S[5a](C[5a]C[5a]C[5])(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]Cl)(S[5a]N[5a]){2|Cl<1>,1|N<2>,1|S<2>}	95.1789	0.713	2	95.1789	0.509	2	95.1789	0.509	2	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]N[5a])	S[5a](C[5a]C[5a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]N[5a]){1|S<2>,2|C<3>}	94.6332	0.200	2	94.6332	0.040	2	95.2108	0.370	5	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(S[5a]N[5a])	S[5a](C[5a]C[5a]2)(N[5a]C[5a]){2|Cl<1>,1|C<3>,1|N<2>}	N[5a](C[5a]C[5a]Cl)(S[5a]C[5a]){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(S[5a]N[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|S<2>}	95.8207	0.162	2	95.8207	0.026	2	95.2108	0.370	5	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(S[5a]N[5a])	S[5a](C[5a]C[5a]2)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(S[5a]N[5a]){1|H<1>,1|N<2>,4|C<3>}	95.1464	0.000	1	95.1464	0.000	1	95.2108	0.370	5	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){4|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]N[5a]){2|H<1>,3|C<3>}	96.0572	0.194	2	96.0572	0.038	2	96.3783	0.328	3	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:3:2:	C[5a]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]N[5a])	S[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(S[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]N[5a]){2|H<1>,3|C<3>}	97.0205	0.000	1	97.0205	0.000	1	96.3783	0.328	3	95.9473	1.039	13	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:4:2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5]-4:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a])	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	97.1258	0.000	1	97.1352	0.049	7	97.1352	0.049	7	97.1352	0.049	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:4:2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5]-4:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a])	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	97.1531	0.309	4	97.1352	0.049	7	97.1352	0.049	7	97.1352	0.049	7	94.6787	3.946	76	94.6230	5.232	97
181	519	727	5:SP2_SP2_SP2	S[5a]	N[5a]	C[5a]	3:2:	3:2:	3:4:2:	C[5a]-3:N[5a]-2:	C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5]-4:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a])	S[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|O<1>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]N[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	97.1039	0.056	2	97.1352	0.049	7	97.1352	0.049	7	97.1352	0.049	7	94.6787	3.946	76	94.6230	5.232	97
181	519	813	5:SP2_SP2_SP2	S[5a]	N[5a]	N[5a,6]	3:2:	3:2:	3:2:3:	N[5a,6]-3:N[5a]-2:	C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:C[6]-3:	S[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6])	N[5a,6](C[5a,6]C[5a]C[6])(S[5a]N[5a])(C[6]C[6]H)	S[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a,6]N)(S[5a]N[5a,6]){2|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(S[5a]N[5a])(C[6]C[6]H){1|C<3>,1|N<3>,2|H<1>}	92.9481	0.000	1	92.9481	0.000	1	92.9481	0.000	1	92.9481	0.000	1	92.9481	0.000	1	92.9481	0.000	1
181	647	727	5:SP2_SP2_SP2	S[5a]	As[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:As[5a]-3:	S[5a]-2:S[5a]-2:Cl-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl)	As[5a](S[5a]C[5a,6a])2(Cl)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl){1|H<1>,2|C<3>}	As[5a](S[5a]C[5a,6a])2(Cl){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	100.2277	0.253	3	100.1827	0.047	6	100.1827	0.047	6	100.1827	0.047	6	100.1827	0.047	6	100.1827	0.047	6
181	647	727	5:SP2_SP2_SP2	S[5a]	As[5a]	C[5a,6a]	3:3:	2:2:1:	3:3:2:	C[5a,6a]-3:As[5a]-3:	S[5a]-2:S[5a]-2:Cl-1:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl)	As[5a](S[5a]C[5a,6a])2(Cl)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(As[5a]S[5a]Cl){1|H<1>,2|C<3>}	As[5a](S[5a]C[5a,6a])2(Cl){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]As[5a]){1|Cl<1>,1|C<3>,2|H<1>}	100.1378	0.216	3	100.1827	0.047	6	100.1827	0.047	6	100.1827	0.047	6	100.1827	0.047	6	100.1827	0.047	6
181	679	727	5:SP2_SP2_SP3	S[5a]	B[5a]	C[5,5a]	3:4:	4:2:2:3:	3:2:2:	C[5,5a]-3:B[5a]-4:	B[5a]-4:S[5a]-2:S[5a]-2:N-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N)	B[5a](B[5a]S[5a]2N)(S[5a]C[5,5a])2(NCC)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N){1|C<3>,1|N<4>,3|S<2>}	B[5a](B[5a]S[5a]2N)(S[5a]C[5,5a])2(NCC){2|C<3>,2|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5]){1|B<4>,1|N<3>,1|S<1>}	94.9363	0.244	2	94.9363	0.060	2	94.9363	0.060	2	94.9363	0.060	2	95.3290	0.263	4	95.3290	0.263	4
181	679	727	5:SP2_SP2_SP3	S[5a]	B[5a]	C[5,5a]	3:4:	4:2:2:4:	3:2:2:	C[5,5a]-3:B[5a]-4:	B[5a]-4:S[5a]-2:S[5a]-2:N-4:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N)	B[5a](B[5a]S[5a]2N)(S[5a]C[5,5a])2(NCCH)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(B[5a]B[5a]S[5a]N){1|C<3>,1|N<3>,3|S<2>}	B[5a](B[5a]S[5a]2N)(S[5a]C[5,5a])2(NCCH){2|C<3>,2|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]B[5a])(S[5]C[5]){1|B<4>,1|N<4>,1|S<1>}	95.7217	0.338	2	95.7217	0.114	2	95.7217	0.114	2	95.7217	0.114	2	95.3290	0.263	4	95.3290	0.263	4
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5,5a]	3:3:	3:2:2:	3:2:2:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:S[5a]-2:Se[5]-2:	C[5,5a]-3:S[5a]-2:Se[5]-2:	S[5a](C[5,5a]C[5,5a]Se[5])2	C[5,5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5,5a])(Se[5]C[5])	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(S[5a]C[5,5a])(Se[5]C[5,6a])	S[5a](C[5,5a]C[5,5a]Se[5])2{4|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5,5a])(Se[5]C[5]){1|Se<2>,1|Si<4>,1|C<3>,1|H<1>}	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(S[5a]C[5,5a])(Se[5]C[5,6a]){1|Se<2>,3|C<3>}	89.4374	0.091	2	89.4374	0.008	2	89.4374	0.008	2	89.4374	0.008	2	90.2839	0.784	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5,5a]	3:3:	3:2:3:	3:2:3:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5,5a]C[5,5a]C[5])2	C[5,5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])(C[5]C[5]H)	C[5,5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5])2{2|C<3>,2|H<1>,2|S<4>}	C[5,5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])(C[5]C[5]H){1|C<3>,1|C<4>,1|S<4>,2|O<1>}	C[5,5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])(C[5]C[5]H){1|C<3>,1|C<4>,1|S<4>,2|O<1>}	90.8004	0.000	1	90.8004	0.000	1	90.8004	0.000	1	90.8004	0.000	1	90.2839	0.784	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5,5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5,5a]C[5,5a]C[5])	C[5,5a](C[5,5a]C[5,5a]Se[5])(S[5a]C[5,5a])(C[5]C[5]H)	C[5,5a](C[5,5a]C[5,5a]Se[5])(C[5,6a]C[5,6a]2)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5,5a]C[5,5a]C[5]){2|Se<2>,1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]Se[5])(S[5a]C[5,5a])(C[5]C[5]H){1|Se<2>,1|Si<4>,1|C<3>}	C[5,5a](C[5,5a]C[5,5a]Se[5])(C[5,6a]C[5,6a]2)(S[5a]C[5,5a]){1|Se<2>,4|C<3>}	91.5307	0.355	2	91.5307	0.126	2	91.5307	0.126	2	91.5307	0.126	2	90.2839	0.784	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5,5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]2)2	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)2{2|C<3>,2|S<2>,2|S<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a]){1|S<4>,2|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5a]S[5])(S[5a]C[5,5a]){1|S<4>,2|O<1>,3|C<3>}	90.7603	0.000	1	90.7603	0.000	1	90.7603	0.000	1	89.9546	0.299	4	90.2839	0.784	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5,5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])2	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])2{6|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5,5a]){2|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5,5a]){2|S<2>,4|C<3>}	89.8286	0.000	1	89.8286	0.000	1	89.8286	0.000	1	89.9546	0.299	4	90.2839	0.784	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5,5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5,5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5,6a])2	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5,5a]C[5])(S[5a]C[5,5a])	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5,5a]C[5])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5,6a])2{2|C<4>,4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5,5a]C[5])(S[5a]C[5,5a]){1|C<4>,3|C<3>,3|H<1>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5,5a]C[5])(S[5a]C[5,5a]){1|C<4>,3|C<3>,3|H<1>}	89.6147	0.000	2	89.6147	0.000	2	89.6147	0.000	2	89.9546	0.299	4	90.2839	0.784	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,5a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5a,5a]C[5a])	C[5,5a](C[5,5a]C[5a,5a]C[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5a,5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	89.3254	0.092	4	89.3254	0.008	4	89.3254	0.008	4	89.9920	0.683	9	90.0659	0.582	11	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,5a]P[5])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]C)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]2){1|C<4>,1|P<4>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,5a]P[5])(S[5a]C[5a,5a]){1|O<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|P<4>}	90.4204	0.820	4	90.4204	0.673	4	90.4204	0.673	4	89.9920	0.683	9	90.0659	0.582	11	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5])	C[5,5a](C[5,5a]C[5a,5a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a,5a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,5a]){1|O<1>,1|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>}	90.9447	0.000	1	90.9447	0.000	1	90.9447	0.000	1	89.9920	0.683	9	90.0659	0.582	11	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)(C[5,5a]C[5,5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,5a]S[5])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5,5a]C[5,5a]2){1|S<4>,2|C<3>,3|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,5a]S[5])(S[5a]C[5a,5a]){1|S<2>,2|O<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a]){1|S<4>,3|C<3>}	90.6100	0.000	1	90.6100	0.000	1	90.6100	0.000	1	90.3986	0.089	2	90.0659	0.582	11	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5,5a]C[5,5a]C[5])	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5a,5a])	C[5a,5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5,5a]C[5,5a]C[5]){1|S<2>,5|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5]C[5,6a]C[5])(S[5a]C[5a,5a]){3|C<3>,3|S<2>}	C[5a,5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a]){5|C<3>}	90.1871	0.000	1	90.1871	0.000	1	90.1871	0.000	1	90.3986	0.089	2	90.0659	0.582	11	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]N[5]C)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|N<3>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]N[5]C){1|C<4>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.3541	0.000	1	90.3541	0.000	1	90.3541	0.000	1	90.3541	0.000	1	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|B<3>,2|C<3>,2|H<1>}	90.5244	0.000	1	90.5244	0.000	1	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	90.0369	0.285	2	90.0369	0.081	2	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	89.8055	0.000	1	90.4568	0.198	4	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.6739	0.118	3	90.4568	0.198	4	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	90.6088	0.000	1	90.5568	0.087	4	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|H<1>,1|P<4>,3|C<3>}	90.3381	0.115	2	90.5568	0.087	4	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|P<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	90.9423	0.000	1	90.5568	0.087	4	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]S[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<4>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]S[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,2|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	91.0768	0.117	2	91.0768	0.014	2	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|Si<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	90.7356	0.000	1	90.7356	0.000	1	90.5387	0.161	14	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a]){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	90.6054	0.276	6	90.6261	0.069	10	90.5856	0.066	12	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]P[5])(S[5a]C[5a,6a]){1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	90.6572	0.277	4	90.6261	0.069	10	90.5856	0.066	12	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,5a]C[5,5a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|Si<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,5a]C[5,5a]S[5a])(S[5a]C[5a,6a]){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	90.3829	0.098	2	90.3829	0.010	2	90.5856	0.066	12	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6]){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a,6a]){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	89.2693	0.000	1	89.2693	0.000	1	89.2693	0.000	1	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(C[5]C[5,6a]C[6a])(S[5a]C[5a,6a]){6|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.3413	0.185	5	90.3413	0.034	5	90.3413	0.034	5	90.4858	0.152	32	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a,6a]-3:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|Si<4>,1|H<1>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5,6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a]){1|Si<4>,1|H<1>,3|C<3>}	90.5867	0.000	1	90.5867	0.000	1	90.5867	0.000	1	90.5867	0.000	1	90.4849	0.143	34	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5]C[5,5])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[5a](S[5a]C[5,5a])2(O){2|S<2>}	94.6343	0.180	2	94.6343	0.032	2	94.6343	0.032	2	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]C[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){2|C<4>}	C[5,5a](C[5,5a]S[5a]C[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,4|H<1>}	C[5a](S[5a]C[5,5a])2(O){1|C<4>,1|S<2>}	95.1055	0.000	1	95.1055	0.000	1	94.6333	0.208	21	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|N<3>}	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>,1|S<1>}	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	94.1732	0.328	3	94.2283	0.064	6	94.6333	0.208	21	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|N<3>}	C[5,5a](C[5,5a]S[5a]N[5])(S[5a]C[5a])(S[5]C[5]){1|C<4>,1|O<1>,1|S<1>}	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	94.2833	0.207	3	94.2283	0.064	6	94.6333	0.208	21	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|O<1>}	C[5a](S[5a]C[5,5a])2(O){2|S<2>}	94.6495	0.387	10	94.7731	0.182	14	94.6333	0.208	21	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,1|S<1>}	C[5a](S[5a]C[5,5a])2(O){2|S<2>}	94.7537	0.218	2	94.7731	0.182	14	94.6333	0.208	21	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]O){1|C<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|O<1>,2|H<1>}	C[5a](S[5a]C[5,5a])2(O){2|S<2>}	95.4107	0.037	2	94.7731	0.182	14	94.6333	0.208	21	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:S-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]S)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(S)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]S){1|C<3>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|S<1>}	C[5a](S[5a]C[5,5a])2(S){2|S<2>}	95.6425	0.000	1	95.6425	0.000	1	95.6425	0.000	1	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:Se[5]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]Se[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]Se[5])(S[5a]C[5a])(Se[5]C[5])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]Se[5])(C[5a]S[5a]O){1|Se<2>,1|C<3>}	C[5,5a](C[5,5a]S[5a]Se[5])(S[5a]C[5a])(Se[5]C[5]){1|C<3>,1|O<1>}	C[5a](S[5a]C[5,5a])2(O){2|Se<2>}	94.9444	0.877	2	94.9444	0.769	2	94.9444	0.769	2	94.6961	0.243	26	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(C[5]C[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,1|S<2>,2|C<4>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5a](S[5a]C[5,5a])2(C[5]C[5]2){2|C<4>,2|S<2>,4|H<1>}	93.7547	0.401	3	93.7547	0.161	3	93.9228	0.165	59	93.8675	0.164	83	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<3>,2|S<2>}	93.9269	0.411	55	93.9318	0.167	56	93.9228	0.165	59	93.8675	0.164	83	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(C[5]S[5]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[5]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5a](S[5a]C[5,5a])2(C[5]S[5]2){2|C<4>,2|S<2>}	94.2020	0.000	1	93.9318	0.167	56	93.9228	0.165	59	93.8675	0.164	83	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:C[6]-3:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(C[6]S[6]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5a](S[5a]C[5,5a])2(C[6]S[6]2){1|C<2>,1|C<4>,2|S<2>}	93.3692	0.178	2	93.7314	0.141	24	93.7314	0.141	24	93.8675	0.164	83	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a]-2:S[5a]-2:C[6]-3:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](S[5a]C[5,5a])2(C[6]S[6]2)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C[6]){1|C<3>,3|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5a](S[5a]C[5,5a])2(C[6]S[6]2){2|C<4>,2|S<2>}	93.7643	0.374	22	93.7314	0.141	24	93.7314	0.141	24	93.8675	0.164	83	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(S[5]S[5])	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(S[5]S[5]){1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(H){1|C<3>,1|S<2>}	90.6049	0.000	1	90.6049	0.000	1	90.2567	0.242	2	90.2567	0.242	2	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]H){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(H){2|C<3>,2|S<2>}	89.9085	0.000	1	89.9085	0.000	1	90.2567	0.242	2	90.2567	0.242	2	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[6a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](C[6a]C[6a,6a]2)(S[5a]C[5,5a])2	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a]){1|S<2>,3|C<3>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(S[5]C[5]){2|C<3>}	C[5a](C[6a]C[6a,6a]2)(S[5a]C[5,5a])2{2|S<2>,4|C<3>}	94.7308	0.370	4	94.7308	0.137	4	94.7308	0.137	4	94.7308	0.137	4	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(CH3)	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|S<1>,2|C<4>}	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(CH3){2|S<2>}	90.9641	0.102	2	90.9641	0.010	2	90.9641	0.010	2	90.9641	0.010	2	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:N[5]-3:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C)	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	C[5,5a](C[5,5a]S[5a]S[5])(S[5a]C[5a])(N[5]C[5]C){1|O<1>,1|S<1>}	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	93.9095	0.279	3	93.9095	0.078	3	93.9095	0.078	3	93.9095	0.078	3	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]2){2|C<3>,4|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	91.1531	0.506	26	91.1531	0.256	26	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O){1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	89.8789	0.000	1	89.8789	0.000	1	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]S)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]S){2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.0210	0.000	1	90.0210	0.000	1	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O){2|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	89.6791	0.000	1	89.6791	0.000	1	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	90.8533	0.103	2	90.8581	0.005	3	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|O<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	90.8678	0.000	1	90.8581	0.005	3	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H){1|C<3>,2|H<1>,2|O<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|S<4>}	91.3556	0.276	2	91.3556	0.076	2	91.0249	0.344	34	91.0249	0.344	34	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.0416	0.000	1	91.0416	0.000	1	91.0750	0.002	2	91.0750	0.002	2	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	91.1084	0.000	1	91.1084	0.000	1	91.0750	0.002	2	91.0750	0.002	2	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:C[5]-4:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[5])	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[5]C[5]2Fe)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[5]){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[5]C[5]2Fe){2|C<3>,2|C<4>,2|H<1>}	91.0863	0.000	1	91.0863	0.000	1	91.0863	0.000	1	91.0863	0.000	1	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O)	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]C[5]O){1|C<3>,1|H<1>,1|O<1>,2|F<1>}	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){5|C<3>}	89.6709	0.000	1	89.6709	0.000	1	90.4144	0.137	6	90.4144	0.137	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(S[5a]C[5a])(C[5]N[5]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,4|C<3>}	90.5623	0.000	1	90.5623	0.000	1	90.4144	0.137	6	90.4144	0.137	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,1|N<3>,3|C<3>}	90.5653	0.000	1	90.5653	0.000	1	90.4144	0.137	6	90.4144	0.137	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,1|N<3>,3|C<3>}	90.4583	0.000	1	90.4583	0.000	1	90.4144	0.137	6	90.4144	0.137	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]O)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a]N[5])(S[5a]C[5a])(C[5]C[5]O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,1|N<3>,3|C<3>}	90.6148	0.071	2	90.6148	0.005	2	90.4144	0.137	6	90.4144	0.137	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:N[5]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]O){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]S[5a]S[5])(N[5]C[6a]C[5])(S[5a]C[5a]){1|O<1>,1|S<1>,2|C<3>}	C[5a](S[5a]C[5,5a])2(O){1|N<3>,1|S<2>}	94.1123	0.853	3	94.1123	0.727	3	94.1123	0.727	3	94.1123	0.727	3	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]2)(C[5a]N[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]N[5a]C[5])(S[5a]C[5a])	C[5a](N[5a]C[5,5a])(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]N[5a]Si){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]N[5a]C[5])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|N<2>,1|O<1>}	C[5a](N[5a]C[5,5a])(S[5a]C[5,5a])(SiC3){2|C<3>}	89.5838	0.000	1	89.5838	0.000	1	89.5838	0.000	1	89.5838	0.000	1	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]As[5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|As<3>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]As[5]C[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|As<3>,1|C<3>}	90.0696	0.488	4	90.0696	0.238	4	90.2879	0.179	16	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|C<4>}	90.4391	0.112	2	90.4391	0.012	2	90.2879	0.179	16	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){2|C<3>}	90.2713	0.431	8	90.2713	0.186	8	90.2879	0.179	16	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|P<4>}	90.6397	0.420	2	90.6397	0.176	2	90.2879	0.179	16	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]As[5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|As<3>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]As[5]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|As<3>,1|C<3>}	90.8376	0.404	2	90.8376	0.164	2	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.4560	0.082	4	90.4560	0.007	4	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.5961	0.136	4	90.7002	0.182	17	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	90.8984	0.151	2	90.7002	0.182	17	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	90.7020	0.520	11	90.7002	0.182	17	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Ge[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|Ge<4>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Ge[5])(S[5a]C[5a]){1|Ge<4>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ge<4>,1|C<3>}	91.4825	0.335	4	91.4825	0.112	4	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<3>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<3>}	91.0496	0.123	2	91.2497	0.100	35	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	91.3491	0.251	8	91.2497	0.100	35	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	91.3282	0.303	17	91.2497	0.100	35	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|W<6>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	91.0336	0.347	8	91.2497	0.100	35	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>,1|S<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a]){2|C<3>,2|H<1>,2|O<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|S<4>}	91.2815	0.000	1	91.2815	0.000	1	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|Ga<4>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a]){1|N<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ga<4>,1|C<3>}	90.9524	0.077	2	90.9524	0.006	2	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]P[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<5>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]P[5,5]C[5a])(S[5a]C[5a]){2|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<5>}	90.8882	0.238	10	90.8882	0.057	10	91.0286	0.181	75	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	90.2239	0.114	2	90.2239	0.013	2	90.5460	0.679	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|Br<1>,1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H){2|C<3>}	90.6418	1.508	2	90.6418	2.274	2	90.5460	0.679	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	90.9987	0.000	1	90.9987	0.000	1	90.5460	0.679	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6,6a]C[5a,6a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6,6a]C[5a,6a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.7238	0.000	1	90.7238	0.000	1	90.6461	0.121	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.7192	0.157	2	90.5054	0.149	3	90.6461	0.121	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	90.0779	0.000	1	90.5054	0.149	3	90.6461	0.121	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)	C[5,5a](C[5,6a]C[5,6a]N[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,5a](C[5,6a]C[5,6a]N[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.9904	0.000	1	90.9904	0.000	1	90.6461	0.121	5	90.8684	0.273	101	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|C<3>,1|C<4>}	91.3241	0.000	1	91.3241	0.000	1	91.0524	0.324	4	91.0524	0.324	4	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S){1|H<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){2|C<3>}	90.8582	0.899	2	90.8582	0.808	2	91.0524	0.324	4	91.0524	0.324	4	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Si[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]S){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Si[5])(S[5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|Si<4>,1|C<3>}	91.1691	0.000	1	91.1691	0.000	1	91.0524	0.324	4	91.0524	0.324	4	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|C<3>,1|C<4>}	90.9372	0.366	6	90.9372	0.134	6	90.7584	0.163	9	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO){2|C<3>}	90.3179	0.120	2	90.3179	0.014	2	90.7584	0.163	9	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>,1|S<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a]){1|H<1>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	90.5662	0.000	1	90.5662	0.000	1	90.7584	0.163	9	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]As[5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|As<3>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]As[5]C[5a])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|As<3>,2|H<1>,3|C<3>}	91.2876	0.253	4	91.2876	0.064	4	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a]){1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|F<1>,3|C<3>}	90.9014	0.214	3	91.1346	0.127	5	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a]){1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	91.4843	0.085	2	91.1346	0.127	5	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.5184	0.000	1	91.4958	0.088	7	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|F<1>,4|C<3>}	91.3150	0.208	4	91.4958	0.088	7	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.8460	0.156	2	91.4958	0.088	7	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Ge[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|Ge<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Ge[5])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|Ge<4>,2|H<1>,3|C<3>}	91.6403	0.000	1	91.6403	0.000	1	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,1|S<4>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a]){1|H<1>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|S<4>,2|H<1>,3|C<3>}	91.7223	0.053	2	91.7223	0.003	2	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Si[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|Si<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Si[5])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|Si<4>,2|H<1>,3|C<3>}	91.6261	0.000	1	91.6261	0.000	1	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]C[5a])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	91.2919	0.000	1	91.2919	0.000	1	91.3951	0.101	21	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.2465	0.000	1	91.2465	0.000	1	91.2465	0.000	1	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H){1|C<3>,1|C<4>}	90.3111	0.127	2	90.3847	0.011	5	90.4948	0.081	6	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H){1|C<3>,1|C<4>}	90.4337	0.067	3	90.3847	0.011	5	90.4948	0.081	6	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]S[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]S[5])(S[5a]C[5a]){2|H<1>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	91.0455	0.000	1	91.0455	0.000	1	90.4948	0.081	6	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	N[5,6]-3:N[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]N[5,5a]N[5,6])(C[5a]C[5a]C[6a])	C[5,5a](N[5,6]C[5,6,6]C[5,6])(N[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]N[5,5a]N[5,6])(C[5a]C[5a]C[6a]){1|C<4>,5|C<3>}	C[5,5a](N[5,6]C[5,6,6]C[5,6])(N[5,5a]C[5a]C[5])(S[5a]C[5a]){1|N<3>,2|C<3>,4|C<4>}	C[5a](C[5a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	89.2688	0.000	1	89.2688	0.000	1	89.2688	0.000	1	91.0423	0.326	38	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]B[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]B[5])(S[5a]C[5a]){1|Si<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|B<3>,1|C<3>}	92.5573	0.144	2	92.5573	0.021	2	92.5390	0.063	9	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Au<2>,1|Si<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	92.7098	0.233	2	92.6161	0.030	4	92.5390	0.063	9	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	92.5223	0.022	2	92.6161	0.030	4	92.5390	0.063	9	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|S<2>,1|S<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>,2|O<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|S<4>}	92.7570	0.000	1	92.7570	0.000	1	92.5390	0.063	9	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]Si){1|Ga<4>,1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]Ga[5,5]C[5a])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|N<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|Ga<4>,1|C<3>}	92.2576	0.408	2	92.2576	0.167	2	92.5390	0.063	9	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]Si){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a]){1|Si<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|B<4>,1|C<3>}	91.7577	0.000	1	91.7577	0.000	1	91.7577	0.000	1	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]Si){1|H<1>,1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){2|C<3>}	92.2585	0.027	2	92.2585	0.001	2	92.2585	0.001	2	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH){2|C<3>}	91.6020	0.000	1	91.4711	0.034	2	91.4711	0.034	2	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH)	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH){2|C<3>}	91.3403	0.000	1	91.4711	0.034	2	91.4711	0.034	2	92.2906	0.210	14	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2){1|C<4>,1|H<1>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5,5]C[5a])(S[5a]C[5a]){1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|C<4>,1|H<1>,3|C<3>}	91.1043	0.000	1	91.1043	0.000	1	91.1896	0.147	6	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2){1|H<1>,2|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,4|C<3>}	91.0118	0.770	2	91.0118	0.593	2	91.1896	0.147	6	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]C)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2){1|C<4>,1|S<4>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]S[5])(S[5a]C[5a]){1|C<4>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]C)(S[5a]C[5,5a]){1|H<1>,1|S<4>,3|C<3>}	91.3063	0.040	2	91.3063	0.002	2	91.1896	0.147	6	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Si[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]2){1|Si<4>,1|H<1>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]Si[5])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|Si<4>,1|H<1>,3|C<3>}	91.3974	0.000	1	91.3974	0.000	1	91.1896	0.147	6	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[6]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6])	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]Ir)(C[6]C[6]N[6])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]2)(C[5a]C[5a]C[6]){1|Ir<6>,1|N<3>,1|P<4>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a]P[5])(S[5a]C[5a]){1|Ir<6>,1|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]Ir)(C[6]C[6]N[6])(S[5a]C[5,5a]){1|H<1>,1|P<4>,3|C<3>}	90.0163	0.000	1	90.0163	0.000	1	90.0163	0.000	1	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6a])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,4|C<3>}	90.7857	0.000	1	90.7857	0.000	1	90.7857	0.000	1	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|C<4>,1|H<1>,3|C<3>}	90.5429	0.000	1	90.7037	0.052	2	90.7037	0.052	2	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5,6a]-3:C[5,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|C<4>,1|H<1>,3|C<3>}	90.8646	0.000	1	90.7037	0.052	2	90.7037	0.052	2	90.9347	0.239	10	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	2:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]O)	C[5,5a](C[5,5a]S[5a]S[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](S[5a]C[5,5a])2(O)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]O){1|C<4>,1|S<2>,2|H<1>}	C[5,5a](C[5,5a]S[5a]S[5])(C[5]C[5]HH)(S[5a]C[5a]){1|O<1>,2|H<1>}	C[5a](S[5a]C[5,5a])2(O){1|C<4>,1|S<2>}	95.8741	0.000	1	95.8741	0.000	1	95.8741	0.000	1	95.8741	0.000	1	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HS)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HS)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.4322	0.119	4	90.4322	0.014	4	90.6741	0.106	7	91.1710	0.561	11	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|C<3>,4|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	90.8207	0.000	1	90.9967	0.024	3	90.6741	0.106	7	91.1710	0.561	11	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|C<3>,1|S<4>,4|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	91.1062	0.000	1	90.9967	0.024	3	90.6741	0.106	7	91.1710	0.561	11	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|N<3>,5|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	91.0632	0.000	1	90.9967	0.024	3	90.6741	0.106	7	91.1710	0.561	11	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Br)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Br){1|H<1>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|Si<4>,1|C<3>}	91.7338	0.000	1	91.7338	0.000	1	91.7338	0.000	1	91.1710	0.561	11	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Si<4>,1|C<3>}	92.1428	0.222	3	92.1428	0.049	3	92.1428	0.049	3	91.1710	0.561	11	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	N[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[5])	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(S[5a]C[5a])	C[5a](N[5]C[5]N[5])(N[5a]C[5,5a])(S[5a]C[5,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]N[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5,6a]N[5a])(C[5]C[5,6a]HH)(S[5a]C[5a]){1|N<3>,2|C<3>}	C[5a](N[5]C[5]N[5])(N[5a]C[5,5a])(S[5a]C[5,5a]){1|H<1>,2|C<4>,3|C<3>}	87.3071	0.000	1	87.3071	0.000	1	87.3071	0.000	1	87.3071	0.000	1	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,6]N[5,5a]C[6]2)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,6]N[5,5a]C[6]2)(S[5a]C[5a]){1|N<2>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	90.9328	0.000	1	90.9328	0.000	1	90.9328	0.000	1	91.1239	0.598	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	91.0070	0.000	1	91.0070	0.000	1	91.0070	0.000	1	91.1239	0.598	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|C<3>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NCH){2|C<4>}	90.3171	0.000	1	90.3171	0.000	1	90.7325	0.142	3	91.1239	0.598	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(S[5a]C[5a]){1|C<3>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(NHH){2|C<4>}	90.9401	0.160	2	90.9401	0.026	2	90.7325	0.142	3	91.1239	0.598	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]C)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|Si<4>,1|C<3>}	92.6060	0.000	1	92.6060	0.000	1	92.6060	0.000	1	91.1239	0.598	6	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]CC)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CN[6a]HH)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C){1|H<1>,1|N<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5]N[5]CC)(S[5a]C[5a]){1|H<1>,1|O<1>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CN[6a]HH){2|C<4>}	90.3437	0.000	1	90.3437	0.000	1	90.3437	0.000	1	93.0267	3.226	4	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	3:4:2:	3:2:4:	C[5,5a]-3:C[5a]-3:	C[5,5a]-3:Si[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Si)	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	S[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]Si){1|H<1>,2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(Si[5]C[5,5a]CC)(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|Si<4>,1|C<3>}	93.9211	0.201	3	93.9211	0.040	3	93.9211	0.040	3	93.0267	3.226	4	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5,5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5,5a]-3:C[5a]-3:	C[5,6]-4:C[5,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)	C[5,5a](C[5,6]C[5,6]N[6]H)(C[5,5a]C[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,6]C[5,6]N[6]H)(C[5,5a]C[5a]C[5])(S[5a]C[5a]){1|C<4>,3|C<3>,4|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	90.8455	0.000	1	90.8455	0.000	1	90.8455	0.000	1	90.8455	0.000	1	92.0597	2.599	358	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5])	C[5a,5a](C[5a,5a]C[5a,5a]C[5,5a])(S[5a]C[5a,5a])(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(S[5]C[5])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5]){1|C<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5,5a])(S[5a]C[5a,5a])(S[5a]C[5,5a]){1|C<2>,1|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(S[5]C[5]){1|C<3>,1|C<4>,1|S<2>}	88.9042	0.242	4	88.9042	0.059	4	88.9042	0.059	4	88.9042	0.059	4	89.3898	0.443	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5,5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5])	C[5a,5a](C[5a,5a]C[5a,6a]C[5,5a])(C[5a]C[5a,6a]C)(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(S[5a]C[5a,5a])(C[5]C[5,6a]C)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5,5a]C[5,5a]C[5]){2|C<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5,5a])(C[5a]C[5a,6a]C)(S[5a]C[5,5a]){4|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(S[5a]C[5a,5a])(C[5]C[5,6a]C){4|C<3>}	89.1293	0.000	2	89.1293	0.000	2	89.1293	0.000	2	89.1293	0.000	2	89.3898	0.443	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5,5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5,5a]-3:C[5,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5,6a])	C[5a,5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,5a]C[5a,6a]C[5,5a])(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5,6a]C[5,6a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5,5a]C[5,5a]C[5,6a]){6|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,5a]C[5a,6a]C[5,5a])(S[5a]C[5,5a]){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5,6a]C[5,6a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,5|C<3>}	90.6080	0.000	1	90.6080	0.000	1	90.6080	0.000	1	90.6080	0.000	1	89.3898	0.443	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5,5a]	3:3:	3:3:2:	3:4:2:	C[5,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5,5a]-3:C[5]-4:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5]C[5,6a]CC)(S[5a]C[5a,5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a,5a]C[5a,5a]2){2|C<4>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a]){1|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a,5a]C[5,6a])(C[5]C[5,6a]CC)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.0123	0.165	2	90.0123	0.027	2	90.0123	0.027	2	90.0123	0.027	2	89.3898	0.443	9	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	88.3255	0.550	16	88.3255	0.302	16	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5,5a])(S[5a]C[5a,5a])(S[5a]C[5,5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5,5a])(S[5a]C[5a,5a])(S[5a]C[5,5a]){1|C<2>,1|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	88.1626	0.711	4	88.1626	0.505	4	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	88.7655	0.120	2	88.7655	0.014	2	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{1|N<3>,1|S<2>,2|C<3>}	88.5620	0.000	1	88.5915	0.189	6	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	88.1679	0.450	2	88.5915	0.189	6	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	89.0543	0.000	1	88.5915	0.189	6	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	88.7985	0.283	2	88.5915	0.189	6	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a,5a])(S[5a]C[5a,6])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a,5a])(S[5a]C[5a,6]){1|Si<4>,1|C<3>,2|S<2>}	88.3589	0.000	1	88.3589	0.000	1	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	88.4481	0.463	23	88.4481	0.214	23	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	88.5274	0.000	1	88.6243	0.080	18	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){2|C<3>,2|S<2>}	88.4992	0.320	2	88.6243	0.080	18	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	88.5321	0.113	3	88.6243	0.080	18	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|C<3>,1|H<1>,2|S<2>}	88.7948	0.119	2	88.6243	0.080	18	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	88.3917	0.146	2	88.6243	0.080	18	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])2{4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|S<2>,3|C<3>}	88.7177	0.357	8	88.6243	0.080	18	88.4692	0.210	70	88.4692	0.210	70	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Br)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a]){1|Br<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|S<2>}	89.0720	0.000	1	89.0720	0.000	1	89.2952	0.100	2	89.2952	0.100	2	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	89.5183	0.000	1	89.5183	0.000	1	89.2952	0.100	2	89.2952	0.100	2	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,5a]2){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a]){2|S<2>,3|C<3>}	89.6909	0.058	2	89.6909	0.003	2	89.6909	0.003	2	89.7415	0.079	4	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a]){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,5a]){1|S<2>,4|C<3>}	89.7920	0.471	2	89.7920	0.222	2	89.7920	0.222	2	89.7415	0.079	4	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	89.9317	0.000	1	89.9317	0.000	1	89.4983	0.147	3	89.4983	0.147	3	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	89.2816	0.113	2	89.2816	0.013	2	89.4983	0.147	3	89.4983	0.147	3	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{1|Si<4>,1|H<1>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]Si){1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	90.0373	0.000	1	90.2803	0.118	2	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{1|Si<4>,1|H<1>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]Si){1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	90.5234	0.000	1	90.2803	0.118	2	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	90.3762	0.000	1	90.3762	0.000	1	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|S<2>}	90.2781	0.000	1	90.3330	0.088	21	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	90.3452	0.452	5	90.3330	0.088	21	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|I<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|I<1>,1|S<2>}	90.2103	0.000	1	90.3330	0.088	21	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	90.3336	0.276	13	90.3330	0.088	21	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	90.4434	0.000	1	90.3330	0.088	21	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Si)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|Si<4>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Si){1|Br<1>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]Si){1|Br<1>,1|C<3>,1|S<2>}	91.0495	0.423	2	91.0495	0.179	2	90.3858	0.121	26	90.3858	0.121	26	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2){1|C<4>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.3300	0.000	1	90.3300	0.000	1	90.2665	0.026	5	90.3813	0.075	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.0069	0.000	1	90.2506	0.034	4	90.2665	0.026	5	90.3813	0.075	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.3319	0.103	3	90.2506	0.034	4	90.2665	0.026	5	90.3813	0.075	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]C[5a]){1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,5a]){1|S<2>,4|C<3>}	90.6685	0.334	2	90.6685	0.112	2	90.6685	0.112	2	90.3813	0.075	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,5a]2){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|H<1>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{2|C<3>,2|S<2>}	89.2476	0.278	2	89.2476	0.077	2	89.2476	0.077	2	88.7497	0.782	3	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a]){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a]){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a,5a])2{1|N<3>,1|S<2>,2|C<3>}	87.7541	0.000	1	87.7541	0.000	1	87.7541	0.000	1	88.7497	0.782	3	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5,5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a,5a]C[5a,5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a,5a]C[5a,5a]C[5a]){1|H<1>,1|S<4>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5,5a]C[5,5a]S[5])(S[5a]C[5a,5a]){1|S<2>,2|O<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	90.6156	0.000	1	90.6156	0.000	1	90.6156	0.000	1	90.3053	0.267	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]C[5a]){1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	90.7694	0.213	2	90.7694	0.046	2	90.7694	0.046	2	90.3053	0.267	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a,6]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a,6]H)(S[5a]C[5a,5a]){1|B<4>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	89.6292	0.134	2	89.6292	0.018	2	89.9957	0.216	4	90.3053	0.267	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[5])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])2{1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[5])(S[5a]C[5a,5a]){1|S<2>,2|C<3>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	90.3621	0.305	2	90.3621	0.093	2	89.9957	0.216	4	90.3053	0.267	7	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5,5a])2	C[5a,5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5,5a])2{2|S<2>,4|C<3>}	C[5a,5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|S<2>,3|C<3>}	C[5a,5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|S<2>,3|C<3>}	90.2589	0.000	1	90.2589	0.000	1	90.2589	0.000	1	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)2{2|C<3>,2|N<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|N<3>,3|C<3>}	89.7898	0.527	2	89.7010	0.122	9	89.9816	0.294	15	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)2{2|C<3>,2|N<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|S<2>,3|C<3>}	90.0696	0.000	1	89.7010	0.122	9	89.9816	0.294	15	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)2{2|C<3>,2|N<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){1|N<3>,4|C<3>}	89.6100	0.316	6	89.7010	0.122	9	89.9816	0.294	15	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)2{2|C<3>,4|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])2(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.4025	0.524	6	90.4025	0.275	6	89.9816	0.294	15	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2){1|O<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a]){5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.0757	0.000	2	90.0757	0.000	2	90.0757	0.000	2	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2{2|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	89.3046	0.094	3	89.2786	0.009	4	89.6728	0.379	7	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2{2|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|N<3>,4|C<3>}	89.2007	0.000	1	89.2786	0.009	4	89.6728	0.379	7	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2{1|N<3>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|N<3>,3|C<3>}	89.5971	0.000	1	89.5971	0.000	1	89.6728	0.379	7	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])2{2|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	90.4990	0.508	2	90.4990	0.259	2	89.6728	0.379	7	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])2	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])2{2|O<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a]){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a,6a]O)(S[5a]C[5a,5a]){4|C<3>}	88.8580	0.000	2	88.8580	0.000	2	88.8580	0.000	2	89.8356	0.350	27	89.2989	0.910	149	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6]	3:3:	3:2:2:	3:4:2:	C[5a,5a]-3:C[5a,6]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,6]-3:Si[6,6]-4:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]C[5a,6]Si[6,6])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a,5a])(S[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a,5a]S[6])(Si[6,6]C[5a,6]3)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]C[5a,6]Si[6,6]){1|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6])(S[5a]C[5a,5a])(S[5a]C[5a,6]){1|Si<4>,1|C<3>,2|S<2>}	C[5a,6](C[5a,6]C[5a,5a]S[6])(Si[6,6]C[5a,6]3)(S[5a]C[5a,5a]){4|C<3>,4|S<2>}	91.5378	0.000	1	91.5378	0.000	1	91.5378	0.000	1	91.5378	0.000	1	91.5378	0.000	1	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,5a]N[6a])(S[5a]C[5a,5a])(C[6a]N[6a]O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]N[6a])(S[5a]C[5a,5a])(C[6a]N[6a]O){1|S<2>,3|C<3>}	90.3949	0.000	1	90.3949	0.000	1	90.3949	0.000	1	90.3949	0.000	1	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	88.6948	0.000	1	89.8543	0.601	4	90.5223	0.193	46	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	90.2407	0.076	3	89.8543	0.601	4	90.5223	0.193	46	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]C)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]C){1|S<2>,2|C<3>,2|H<1>}	90.2801	0.000	1	90.2801	0.000	1	90.5223	0.193	46	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	90.4167	0.407	12	90.5934	0.121	41	90.5223	0.193	46	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	90.6665	0.298	29	90.5934	0.121	41	90.5223	0.193	46	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:N[5a,6]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|B<4>,1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(S[5a]C[5a,6a]){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	89.2942	0.116	3	89.2942	0.013	3	89.2942	0.013	3	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C[6a])(S[5a]C[5a,6a]){1|S<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	89.3901	0.000	1	89.3901	0.000	1	89.3901	0.000	1	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	N[5a,5a]-3:C[5a,6]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a,6]C[5a,6]C[6])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	89.7541	0.305	3	89.7541	0.093	3	89.7541	0.093	3	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a]){1|C<4>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	90.3071	0.000	1	90.4234	0.027	2	90.4659	0.089	10	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a]){1|S<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	90.5397	0.000	1	90.4234	0.027	2	90.4659	0.089	10	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	90.6554	0.468	2	90.6554	0.219	2	90.4659	0.089	10	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	90.7962	0.000	1	90.7962	0.000	1	90.4659	0.089	10	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	90.6116	0.123	2	90.3411	0.073	5	90.4659	0.089	10	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	90.1607	0.126	3	90.3411	0.073	5	90.4659	0.089	10	90.4003	0.264	63	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	90.6223	0.116	2	90.6543	0.067	8	90.4899	0.089	24	90.4899	0.089	24	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,2|C<3>,2|S<2>}	90.6650	0.300	6	90.6543	0.067	8	90.4899	0.089	24	90.4899	0.089	24	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	90.4077	0.290	16	90.4077	0.084	16	90.4899	0.089	24	90.4899	0.089	24	90.4247	0.213	88	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|N<2>,1|S<2>}	94.6617	0.000	1	94.6813	0.001	2	94.6813	0.001	2	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|I<1>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|N<2>,1|S<2>}	94.7010	0.000	1	94.6813	0.001	2	94.6813	0.001	2	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H){2|S<2>}	88.4109	0.000	1	88.4109	0.000	1	88.4109	0.000	1	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:I-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]I)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(I)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]I){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|I<1>,1|O<1>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(I){2|S<2>}	88.4526	0.000	1	88.4526	0.000	1	88.4526	0.000	1	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2{1|Br<1>,1|H<1>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	94.4960	0.000	1	94.6636	0.056	2	94.6071	0.082	7	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2{1|O<1>,2|C<4>}	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	94.8313	0.000	1	94.6636	0.056	2	94.6071	0.082	7	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|N<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|H<1>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|N<2>,1|S<2>}	94.6445	0.000	1	94.4137	0.104	3	94.6071	0.082	7	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|N<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|I<1>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|N<2>,1|S<2>}	94.0451	0.000	1	94.4137	0.104	3	94.6071	0.082	7	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|N<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|C<4>,2|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|N<3>,1|S<2>}	94.5516	0.000	1	94.4137	0.104	3	94.6071	0.082	7	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]S[5a]2)(S[5a]C[5a])2	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(S[5a]C[5a])2{2|O<1>}	C[5a](S[5a]C[5a,5a])2(O){2|S<2>}	94.8407	0.009	2	94.8407	0.000	2	94.6071	0.082	7	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]H){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	87.6719	0.197	4	87.6719	0.039	4	87.6719	0.039	4	91.9442	11.637	15	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){3|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	87.8636	0.000	1	87.8636	0.000	1	87.8636	0.000	1	87.8636	0.000	1	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	88.2140	0.266	2	88.1838	0.038	3	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	88.1233	0.000	1	88.1838	0.038	3	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[5a]HH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[5a]HH){1|C<3>,1|N<2>}	87.9506	0.186	2	87.9506	0.034	2	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	87.9504	0.000	1	87.9544	0.000	2	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	87.9584	0.000	1	87.9544	0.000	2	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CH3)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CH3){1|C<3>,1|N<2>}	88.3771	0.286	3	88.3771	0.082	3	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO){1|C<3>,1|N<2>}	88.0167	0.000	1	88.0167	0.000	1	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<4>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH){1|C<3>,1|N<2>}	87.9400	0.000	1	87.9400	0.000	1	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl2H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<4>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl2H){1|C<3>,1|N<2>}	86.7804	0.000	1	86.7804	0.000	1	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl3)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<4>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl3){1|C<3>,1|N<2>}	86.6469	0.000	1	86.6469	0.000	1	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]C){1|C<3>,1|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO){1|C<3>,1|N<2>}	87.0643	0.051	3	87.0643	0.003	3	87.7688	0.366	17	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:S-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|S<4>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(SNOO){1|C<3>,1|N<2>}	86.6760	0.000	1	86.6760	0.000	1	86.6760	0.000	1	87.7081	0.411	18	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|N<2>,1|N<3>}	89.2123	0.000	1	89.2123	0.000	1	89.2123	0.000	1	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	89.5398	0.000	1	89.5398	0.000	1	89.7124	0.060	2	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2{1|Br<1>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){2|S<2>}	89.8850	0.000	1	89.8850	0.000	1	89.7124	0.060	2	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	89.9114	0.000	1	90.3677	0.416	2	90.3221	0.076	7	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.8240	0.000	1	90.3677	0.416	2	90.3221	0.076	7	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	90.2730	0.133	2	90.2730	0.018	2	90.3221	0.076	7	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.2378	0.000	1	90.2378	0.000	1	90.3221	0.076	7	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|C<3>,1|H<1>,2|S<2>}	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.3676	0.034	2	90.3676	0.001	2	90.3221	0.076	7	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]O)	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(S[5a]C[5a])2{1|C<4>,2|O<1>}	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O){2|S<2>}	90.4143	0.000	1	90.4143	0.000	1	90.4143	0.000	1	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	89.9357	0.004	2	89.9357	0.000	2	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H){1|N<2>,3|C<3>}	90.0779	0.000	1	90.0779	0.000	1	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	89.7021	0.116	4	89.7021	0.013	4	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	89.3217	0.212	3	89.6211	0.102	10	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|H<1>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	89.7427	0.000	1	89.6211	0.102	10	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	89.7506	0.299	6	89.6211	0.102	10	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H){2|C<3>,2|N<2>}	89.6015	0.000	1	89.6015	0.000	1	89.6984	0.076	18	89.8578	0.162	29	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(SC[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){2|C<3>,2|S<2>}	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(SC[5a]){1|S<2>,3|C<3>}	90.2200	0.234	2	90.2200	0.055	2	90.2200	0.055	2	90.2200	0.055	2	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(CC[5a]O){1|S<2>,3|C<3>}	90.1939	0.266	8	90.1939	0.071	8	90.3758	0.202	12	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	90.4833	0.263	3	90.4833	0.069	3	90.3758	0.202	12	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]N)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	91.5088	0.000	1	91.5088	0.000	1	90.3758	0.202	12	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	90.6122	0.360	3	90.6122	0.129	3	90.6461	0.091	4	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|F<1>,3|C<3>}	90.7477	0.000	1	90.7477	0.000	1	90.6461	0.091	4	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<2>}	89.7829	0.023	2	89.7829	0.001	2	89.8516	0.527	8	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|O<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|N<2>}	90.4469	0.288	3	90.4469	0.083	3	89.8516	0.527	8	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>}	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	88.3190	0.000	1	89.3020	0.771	3	89.8516	0.527	8	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>}	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	90.0086	0.000	1	89.3020	0.771	3	89.8516	0.527	8	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|N<2>,1|O<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|O<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]O)(S[5a]C[5a,5a])(CC[6a]H){2|N<2>}	89.5783	0.000	1	89.3020	0.771	3	89.8516	0.527	8	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,1|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	89.5496	0.000	1	89.5496	0.000	1	89.5496	0.000	1	90.2183	0.364	25	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]HH)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	90.2880	0.000	1	90.2880	0.000	1	90.2880	0.000	1	91.4044	0.334	56	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCCH)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(S[5a]C[5a])2{1|O<1>,2|C<4>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCCH){2|S<2>}	90.8717	0.000	1	90.8717	0.000	1	90.8717	0.000	1	91.4044	0.334	56	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si){1|Br<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	91.6461	0.235	5	91.6461	0.055	5	91.5204	0.124	52	91.4044	0.334	56	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]Si){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	91.5070	0.361	47	91.5070	0.130	47	91.5204	0.124	52	91.4044	0.334	56	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN){1|C<3>,1|N<2>}	88.8835	0.000	1	88.8835	0.000	1	89.2112	0.215	2	91.4044	0.334	56	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN){2|C<3>,2|N<2>}	89.5389	0.000	1	89.5389	0.000	1	89.2112	0.215	2	91.4044	0.334	56	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Br){1|C<3>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(Br){1|C<3>,1|N<3>}	87.8568	0.005	2	87.8568	0.000	2	87.8568	0.000	2	91.5285	13.712	11	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]H){1|C<3>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	88.5954	0.303	4	88.5954	0.092	4	88.5954	0.092	4	91.5285	13.712	11	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[6a]O[5a])(S[5a]C[5a])	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O){1|O<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[6a]O[5a])(S[5a]C[5a]){1|O<1>,3|C<3>}	C[5a](S[5a]C[5a,5a])2(O){2|C<3>}	95.5338	0.175	2	95.5338	0.031	2	95.6967	0.066	4	91.5285	13.712	11	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	96.0332	0.000	1	96.0332	0.000	1	95.6967	0.066	4	91.5285	13.712	11	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|C<3>,1|S<2>}	95.6860	0.000	1	95.6860	0.000	1	95.6967	0.066	4	91.5285	13.712	11	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O)	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](S[5a]C[5a,5a])2(O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]O){1|C<3>,1|C<4>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){2|O<1>}	C[5a](S[5a]C[5a,5a])2(O){1|N<3>,1|S<2>}	93.9317	0.000	1	93.9317	0.000	1	93.9317	0.000	1	91.5285	13.712	11	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]C){1|C<3>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	88.1053	0.147	7	88.1053	0.022	7	88.1053	0.022	7	88.1053	0.022	7	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si){1|C<3>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3){1|C<3>,1|N<3>}	89.7043	0.199	9	89.7010	0.035	10	89.7010	0.035	10	89.7010	0.035	10	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]N[5a]Si){1|C<3>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|Si<4>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(SiC3){1|C<3>,1|N<3>}	89.6707	0.000	1	89.7010	0.035	10	89.7010	0.035	10	89.7010	0.035	10	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H)	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,1|S<2>}	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.7454	0.654	4	90.7454	0.428	4	90.8409	0.367	5	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H)	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5a,5a](C[5,5a]C[5,5a]P[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	91.2229	0.000	1	91.2229	0.000	1	90.8409	0.367	5	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	90.3345	0.000	1	90.3345	0.000	1	89.9401	0.150	8	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|N<3>}	89.6676	0.197	2	89.6676	0.039	2	89.9401	0.150	8	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	90.0942	0.000	1	90.0942	0.000	1	89.9401	0.150	8	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Br){1|Si<4>,1|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Br<1>,1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]Si)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	89.9392	0.477	4	89.9392	0.227	4	89.9401	0.150	8	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|Br<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Br<1>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	91.5852	0.000	1	91.5852	0.000	1	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.7314	0.000	1	90.7314	0.000	1	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	91.0063	0.270	2	91.0063	0.073	2	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.5751	0.000	1	90.5751	0.000	1	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.8265	0.426	5	90.8715	0.085	25	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.8827	0.261	20	90.8715	0.085	25	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]O[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]O[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|O<2>}	90.9032	0.000	1	90.9032	0.000	1	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	91.0040	0.000	1	91.0040	0.000	1	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	90.8596	0.000	1	90.8596	0.000	1	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.9069	0.275	9	90.9069	0.076	9	90.8957	0.082	42	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]I)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]I){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I){1|C<3>,1|S<2>}	90.3915	0.199	2	90.3915	0.040	2	90.3915	0.040	2	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.4219	0.345	5	90.5168	0.167	9	90.5168	0.167	9	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.6355	0.504	4	90.5168	0.167	9	90.5168	0.167	9	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.7387	0.078	2	90.7387	0.006	2	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|O<2>}	90.7773	0.047	3	90.7773	0.002	3	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	91.1598	0.237	2	91.1598	0.056	2	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	91.1626	0.174	4	91.1626	0.030	4	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.5085	0.000	1	90.5085	0.000	1	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.7263	0.361	2	90.7263	0.130	2	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.9631	0.000	1	90.9631	0.000	1	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	90.8415	0.329	4	90.8415	0.109	4	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	91.0806	0.245	9	90.8403	0.701	19	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.6240	1.113	10	90.8403	0.701	19	90.8694	0.378	38	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(H){1|N<3>,3|C<3>}	89.5548	0.000	1	89.5548	0.000	1	89.2779	0.238	4	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	89.4331	0.495	2	89.4331	0.245	2	89.2779	0.238	4	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	88.6906	0.000	1	88.6906	0.000	1	89.2779	0.238	4	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]Br)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	90.5824	0.167	2	90.5824	0.028	2	90.5824	0.028	2	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	90.5759	0.016	2	90.5759	0.000	2	90.7169	0.074	11	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){2|C<3>}	90.9025	0.000	2	90.9025	0.000	2	90.7169	0.074	11	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.2941	0.000	1	90.7041	0.104	7	90.7169	0.074	11	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.7525	0.055	2	90.7041	0.104	7	90.7169	0.074	11	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	90.7824	0.376	4	90.7041	0.104	7	90.7169	0.074	11	90.7105	0.323	121	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]N[5a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]N[5a]){1|C<3>,1|N<2>,1|N<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]N[5a]2)(S[5a]C[5a]){1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<3>,3|C<3>}	88.5421	0.000	1	88.5421	0.000	1	88.5421	0.000	1	90.1489	1.978	3	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	91.1572	0.000	1	91.1572	0.000	1	91.1572	0.000	1	90.1489	1.978	3	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	90.7473	0.000	1	90.7473	0.000	1	90.7473	0.000	1	90.1489	1.978	3	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]C)	C[5a,5a](C[5,5a]C[5,5a]C[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H)	S[5a](C[5a,5a]C[5a,5a]C[5,5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,5a](C[5,5a]C[5,5a]C[5])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H){1|C<3>,1|S<2>}	90.8618	0.233	4	90.8618	0.054	4	90.8618	0.054	4	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	89.9425	0.291	4	89.9425	0.085	4	90.7134	0.278	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a]){1|C<3>,1|S<2>}	91.1668	0.606	2	91.1668	0.368	2	90.7134	0.278	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	90.9783	0.238	4	90.9783	0.057	4	90.7134	0.278	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	90.8147	0.317	5	90.8147	0.100	5	90.7134	0.278	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	90.8355	0.475	5	90.8355	0.225	5	90.7134	0.278	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	91.0505	0.015	2	91.0505	0.000	2	91.4475	0.086	7	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|F<1>,3|C<3>}	91.7267	0.000	1	91.6064	0.018	5	91.4475	0.086	7	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C[6a]){1|H<1>,2|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	91.5763	0.134	4	91.6064	0.018	5	91.4475	0.086	7	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:B-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]2){1|C<3>,1|S<2>}	92.2799	0.000	1	92.2799	0.000	1	92.1787	0.014	3	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:B-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]B){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]O){1|C<3>,1|S<2>}	92.1281	0.111	2	92.1281	0.012	2	92.1787	0.014	3	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO){1|C<3>,1|N<3>}	90.1526	0.068	3	90.1526	0.005	3	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW){1|C<3>,1|N<3>}	91.1411	0.000	1	91.1411	0.000	1	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){2|Br<1>,1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	91.2652	0.172	3	91.2652	0.030	3	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|Br<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO){1|C<3>,1|S<2>}	90.0568	0.000	1	90.0568	0.000	1	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){3|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO){1|C<3>,1|S<2>}	90.0243	0.000	1	90.0243	0.000	1	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	91.7469	0.000	1	91.7469	0.000	1	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCrO){1|C<3>,1|S<2>}	90.3659	0.000	1	90.3659	0.000	1	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	91.1230	0.022	2	91.1230	0.001	2	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	91.1681	0.191	2	91.1681	0.037	2	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|S<2>}	91.3389	0.211	2	91.3389	0.045	2	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	90.9954	0.000	1	90.9954	0.000	1	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO){1|C<3>,1|S<2>}	91.2782	0.258	2	91.2782	0.066	2	90.9200	0.302	20	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	91.3474	0.000	1	91.3474	0.000	1	91.2615	0.183	6	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	91.5357	0.002	2	91.5357	0.000	2	91.2615	0.183	6	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	91.6875	0.000	1	91.6875	0.000	1	91.2615	0.183	6	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]N[5a,6]C[5a])(C[5a]C[5a,6]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,5|C<3>}	C[5a,5a](C[5a,5a]N[5a,6]C[5a])(C[5a]C[5a,6]C[6a])(S[5a]C[5a]){1|B<4>,5|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	90.7313	0.121	2	90.7313	0.015	2	91.2615	0.183	6	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|N<3>}	89.1912	0.000	1	89.1912	0.000	1	89.4787	0.087	5	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<3>}	89.1908	0.000	1	89.1908	0.000	1	89.4787	0.087	5	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[5a]O){1|N<3>,3|C<3>}	89.7632	0.000	1	89.7632	0.000	1	89.4787	0.087	5	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CC[6a]O){1|N<3>,3|C<3>}	89.6242	0.243	2	89.6242	0.059	2	89.4787	0.087	5	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	89.6136	0.000	1	89.6136	0.000	1	89.6136	0.000	1	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N){1|C<4>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(NCN){1|N<3>,3|C<3>}	88.8448	0.000	1	88.8448	0.000	1	88.8448	0.000	1	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	91.2971	0.000	1	91.2971	0.000	1	91.2971	0.000	1	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	91.1652	0.000	1	91.1652	0.000	1	91.4334	0.144	2	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	91.7017	0.000	1	91.7017	0.000	1	91.4334	0.144	2	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N[6]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]N[6])	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(N[6]C[6]2)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]N[6]){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(N[6]C[6]2){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	90.7060	0.000	1	90.7060	0.000	1	90.7060	0.000	1	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a,5a]S)(S[5a]C[5a,5a])(C[6a]C[6a]2)	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,5a]S)(S[5a]C[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	90.8601	0.000	1	90.8601	0.000	1	90.8601	0.000	1	90.8602	0.539	72	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(CH3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(CH3){1|C<4>,1|S<2>,2|C<3>}	91.7330	0.147	2	91.7330	0.022	2	91.5243	0.115	4	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CH3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	91.3157	0.386	2	91.3157	0.149	2	91.5243	0.115	4	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	92.4777	0.000	1	92.4777	0.000	1	92.7486	0.244	10	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	92.5233	0.475	5	92.5233	0.226	5	92.7486	0.244	10	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3){1|C<3>,1|S<2>}	92.7600	0.128	2	92.7600	0.016	2	92.7486	0.244	10	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a,5a]C[5a,5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]Si){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a,5a]C[5a,5a]2)(S[5a]C[5a]){1|Si<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	93.4358	0.068	2	93.4358	0.005	2	92.7486	0.244	10	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C){1|Br<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH){1|C<3>,1|S<2>}	91.4103	0.000	1	91.4103	0.000	1	91.4103	0.000	1	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si){1|C<3>,1|H<1>,1|S<2>,1|S<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	92.1072	0.000	1	92.3485	0.116	2	92.3485	0.116	2	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]Si){1|C<3>,1|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	92.5898	0.000	1	92.3485	0.116	2	92.3485	0.116	2	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHH){1|N<3>,3|C<3>}	89.9849	0.000	1	89.9849	0.000	1	89.9849	0.000	1	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH){2|C<3>}	91.9915	0.000	1	91.6757	0.200	2	91.6757	0.200	2	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH)	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH){2|C<3>}	91.3598	0.000	1	91.6757	0.200	2	91.6757	0.200	2	92.1513	0.725	20	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]2){1|H<1>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<4>,1|S<2>,3|C<3>}	91.5009	0.029	2	91.2303	0.039	9	91.2303	0.039	9	91.1339	0.095	13	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[5a]2){1|H<1>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	91.1530	0.143	7	91.2303	0.039	9	91.2303	0.039	9	91.1339	0.095	13	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|C<3>,1|N<2>,2|C<4>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.9629	0.000	1	90.9629	0.000	1	90.9171	0.187	4	91.1339	0.095	13	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]S)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|H<1>,1|S<3>,2|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]S)(S[5a]C[5a,5a]){2|S<2>,3|C<3>}	90.8877	0.000	1	91.1624	0.151	2	90.9171	0.187	4	91.1339	0.095	13	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]S)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|H<1>,2|C<3>,3|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]S)(S[5a]C[5a,5a]){1|S<2>,1|S<3>,3|C<3>}	91.4371	0.000	1	91.1624	0.151	2	90.9171	0.187	4	91.1339	0.095	13	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|C<3>,1|N<2>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	90.3806	0.000	1	90.3806	0.000	1	90.9171	0.187	4	91.1339	0.095	13	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	4:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	B[5a]-4:S[5a]-2:N-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](B[5a]N[5a,5a]N[5]2)(S[5a]C[5a,5a])(NC[6a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	C[5a](B[5a]N[5a,5a]N[5]2)(S[5a]C[5a,5a])(NC[6a]){1|N<3>,5|C<3>}	89.3572	0.000	1	89.3572	0.000	1	89.3572	0.000	1	89.3572	0.000	1	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,5a]	C[5a]	3:3:	3:3:2:	4:2:3:	C[5a,5a]-3:C[5a]-3:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	B[5a]-4:S[5a]-2:N-3:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	C[5a](B[5a]N[5a,5a]N[5]2)(S[5a]C[5a,5a])(NC[6a]Ru)	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]B[5a]N){1|C<4>,2|C<3>,2|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	C[5a](B[5a]N[5a,5a]N[5]2)(S[5a]C[5a,5a])(NC[6a]Ru){1|N<3>,5|C<3>}	90.2962	0.000	1	90.2962	0.000	1	90.2962	0.000	1	90.2962	0.000	1	90.6729	1.970	405	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6,6]	C[5a]	3:3:	3:4:2:	3:3:2:	C[5a,6,6]-3:C[5a]-3:	C[5a,6,6]-3:C[3x6]-4:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a]2)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6,6]H)(C[5a]C[5a]S[5a])(S[5a]C[5a,6,6])	S[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>,3|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(S[5a]C[5a]){1|C<3>,2|C<4>,6|H<1>}	C[5a](C[5a]C[5a,6,6]H)(C[5a]C[5a]S[5a])(S[5a]C[5a,6,6]){1|H<1>,2|C<3>,2|C<4>}	90.5311	0.000	1	90.5311	0.000	1	90.5311	0.000	1	90.5311	0.000	1	90.5311	0.000	1	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5,5a]	3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5,5a]-3:	C[6,6a]-3:N[5a,6]-3:S[5a]-2:	C[5,5a]-3:N[5,6]-3:S[5a]-2:	S[5a](C[5a,6]C[6,6a]N[5a,6])(C[5,5a]C[5,5a]N[5,6])	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5,5a]B[6])(S[5a]C[5,5a])	C[5,5a](C[5,5a]N[5a,6]S[5])(N[5,6]C[5,6]B[6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[6,6a]N[5a,6])(C[5,5a]C[5,5a]N[5,6]){1|S<2>,2|B<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5,5a]B[6])(S[5a]C[5,5a]){1|H<1>,1|N<3>,1|O<2>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]N[5a,6]S[5])(N[5,6]C[5,6]B[6])(S[5a]C[5a,6]){1|B<4>,1|O<2>,4|C<3>}	88.7344	0.371	2	88.7344	0.137	2	88.7344	0.137	2	88.7344	0.137	2	88.7344	0.137	2	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,5a]	3:3:	3:2:4:	3:2:2:	C[5a,5a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]N[5a,5a]C[6])(S[5a]C[5a,5a])(C[6]C[6]HH)	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a,5a]C[6])(S[5a]C[5a,5a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a,5a](N[5a,5a]C[5a,6]C[5a])(S[5a]C[5a,6])(N[5a]C[5a]){1|Br<1>,1|C<3>,2|C<4>}	89.9982	0.000	1	89.9982	0.000	1	89.9982	0.000	1	89.9982	0.000	1	89.9982	0.000	1	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6]	3:3:	3:3:2:	3:3:2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a,6]-3:C[6]-3:S[5a]-2:	S[5a](C[5a,6]C[5a,6]C[6])2	C[5a,6](C[5a,6]C[5a,6]S[6])(C[6]C[6,6a]C)(S[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a,6]S[6])(C[6]C[6,6a]C)(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]C[6])2{2|C<2>,2|C<3>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[6])(C[6]C[6,6a]C)(S[5a]C[5a,6]){1|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[6])(C[6]C[6,6a]C)(S[5a]C[5a,6]){1|S<2>,3|C<3>}	92.2182	0.000	1	92.2182	0.000	1	92.2182	0.000	1	92.2182	0.000	1	92.2182	0.000	1	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|H<1>,1|N<2>,3|C<4>}	90.7645	0.000	1	91.2159	0.110	4	91.1772	0.056	13	91.1772	0.056	13	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<3>,1|O<1>,3|C<4>}	91.2874	0.000	1	91.2159	0.110	4	91.1772	0.056	13	91.1772	0.056	13	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|O<1>,2|C<4>,2|N<3>}	91.4058	0.221	2	91.2159	0.110	4	91.1772	0.056	13	91.1772	0.056	13	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(S[5a]C[5a,6])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a,6])(S[5a]C[5a,6])(N[6a]C[6a]){1|C<3>,1|N<2>,3|C<4>}	91.2012	0.000	1	91.2012	0.000	1	91.1772	0.056	13	91.1772	0.056	13	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|O<1>,2|C<4>,2|N<3>}	91.0746	0.224	5	91.0746	0.050	5	91.1772	0.056	13	91.1772	0.056	13	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]S[6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]S[6]HH){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|O<1>,2|C<4>,2|N<3>}	91.2886	0.139	3	91.2886	0.019	3	91.1772	0.056	13	91.1772	0.056	13	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(S[5a]C[5a,6a])(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(S[5a]C[5a,6a])(C[6]C[5,6]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	91.5659	0.000	1	91.5659	0.000	1	91.3928	0.071	5	91.3928	0.071	5	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[5,6]HH){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	91.7295	0.000	1	91.4520	0.060	3	91.3928	0.071	5	91.3928	0.071	5	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[5,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[5,6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	91.3133	0.062	2	91.4520	0.060	3	91.3928	0.071	5	91.3928	0.071	5	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:2:4:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:S[5a]-2:C[6]-4:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[5,6]HH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[5,6]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	91.0423	0.000	1	91.0423	0.000	1	91.3928	0.071	5	91.3928	0.071	5	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	91.3191	0.109	2	91.6163	0.250	4	91.6163	0.250	4	91.6163	0.250	4	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]S[6])(C[6,6a]C[6,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	91.9136	0.620	2	91.6163	0.250	4	91.6163	0.250	4	91.6163	0.250	4	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	3:4:2:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:Si[6]-4:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]Si[6])	C[5a,6](C[5a,6]C[5a,6a]Si[6])(Si[6]C[5a,6]CC)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]Si[6]){1|Si<4>,1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]Si[6])(Si[6]C[5a,6]CC)(S[5a]C[5a,6a]){1|S<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){2|Si<4>,1|C<3>,2|H<1>}	92.2177	0.301	2	92.2177	0.090	2	92.2177	0.090	2	92.2177	0.090	2	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a,6a]	3:3:	4:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[6,6]-4:C[5a,6]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a]){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	91.3441	0.000	1	91.3441	0.000	1	91.3441	0.000	1	91.3441	0.000	1	91.3805	0.165	25	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)	C[5a,6](C[5a,6]S[5a]S[6])(S[5a]C[5a])(S[6]C[6])	C[5a](S[5a]C[5a,6])2(O)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O){1|C<3>,1|S<2>}	C[5a,6](C[5a,6]S[5a]S[6])(S[5a]C[5a])(S[6]C[6]){1|O<1>,2|C<3>}	C[5a](S[5a]C[5a,6])2(O){2|S<2>}	95.7533	0.000	1	95.7533	0.000	1	95.7533	0.000	1	95.7533	0.000	1	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:P[6]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(P[6]C[6])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(P[6]C[6]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<2>}	92.0941	0.000	1	92.0941	0.000	1	92.0941	0.000	1	91.2084	0.230	7	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[6]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]N[6])(S[6]C[5a,6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]C[5a]N[6])(S[6]C[5a,6])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|N<3>,1|S<2>}	91.0608	0.305	6	91.0608	0.093	6	91.0608	0.093	6	91.2084	0.230	7	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[6]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a])	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|N<2>,1|N<3>}	91.3013	0.485	2	91.3013	0.236	2	91.3013	0.236	2	91.5205	0.103	25	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CCH){1|C<4>,1|N<2>}	90.6346	0.000	1	90.6346	0.000	1	91.5396	0.097	23	91.5205	0.103	25	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[5a]H){1|C<4>,1|N<2>}	91.3059	0.000	1	91.3059	0.000	1	91.5396	0.097	23	91.5205	0.103	25	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	91.5408	0.188	19	91.5938	0.060	21	91.5396	0.097	23	91.5205	0.103	25	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|O<1>,2|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<2>}	92.0972	0.081	2	91.5938	0.060	21	91.5396	0.097	23	91.5205	0.103	25	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C){3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH){1|C<2>,1|C<3>}	92.7517	0.000	1	92.7517	0.000	1	92.7517	0.000	1	92.7517	0.000	1	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	89.6943	0.000	1	89.6943	0.000	1	89.6943	0.000	1	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){1|C<3>,1|S<4>}	90.5676	0.181	3	90.4545	0.051	5	90.4545	0.051	5	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){1|C<3>,1|S<4>}	90.2848	0.206	2	90.4545	0.051	5	90.4545	0.051	5	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(S[5a]C[5a])(C[6]C[6]O){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	91.1732	0.037	4	91.1732	0.001	4	91.2642	0.209	15	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	90.6223	0.222	2	90.6223	0.049	2	91.2642	0.209	15	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	90.6338	0.000	1	90.6338	0.000	1	91.2642	0.209	15	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|S<4>}	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|C<3>,1|N<3>,2|H<1>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|S<4>}	91.5778	0.392	7	91.5490	0.139	8	91.2642	0.209	15	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	C[5a,6](C[5a,6]C[5a]S[6])(S[5a]C[5a])(C[6]C[6]O){1|C<3>,1|N<3>,2|H<1>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|S<4>}	91.3471	0.000	1	91.5490	0.139	8	91.2642	0.209	15	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]N[6]S){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	90.3420	0.000	1	90.3420	0.000	1	90.3420	0.000	1	90.9669	0.370	22	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)	C[5a,6](C[5a,6]C[6,6a]C[5a])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(S[5a]C[5a])(C[6]C[6]O){1|O<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	90.9757	0.000	1	90.9757	0.000	1	90.9757	0.000	1	90.9757	0.000	1	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]N)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]N){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	92.0865	0.000	1	92.0865	0.000	1	91.9175	0.057	2	91.3092	0.617	4	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a]){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.7484	0.000	1	91.7484	0.000	1	91.9175	0.057	2	91.3092	0.617	4	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(C[6]C[6]O){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	91.0974	0.000	1	91.0974	0.000	1	91.0974	0.000	1	91.3092	0.617	4	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<4>,1|N<3>}	90.3043	0.000	1	90.3043	0.000	1	90.3043	0.000	1	91.3092	0.617	4	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5,6]C[5,6]N[5])(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5,6]C[5,6]N[5])(S[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	88.2670	0.000	1	88.2670	0.000	1	88.2670	0.000	1	88.6564	0.410	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]C)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CC[6a]O)	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]C){1|C<3>,1|C<4>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|O<2>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	88.1933	0.178	4	88.1933	0.032	4	88.1933	0.032	4	88.6564	0.410	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]C[6])(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[6a]N[5a]){2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]C[6])(S[5a]C[5a]){1|C<3>,3|H<1>,4|C<4>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	89.4037	0.214	3	89.4037	0.046	3	89.4037	0.046	3	88.6564	0.410	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Si-4:	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]Si)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(SiC3)	S[5a](C[5a,6]C[5a,6]2)(C[5a]N[5a]Si){1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a]){1|Si<4>,1|N<2>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(SiC3){2|C<3>}	89.1182	0.717	2	89.1182	0.514	2	89.1182	0.514	2	89.1182	0.514	2	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	B[6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]B[6])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6](B[6]C[5a,6]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	92.3552	0.215	2	92.3552	0.046	2	92.3552	0.046	2	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)	C[5a,6](C[5,6]C[5,6]N[5])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C[6a])(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>}	C[5a,6](C[5,6]C[5,6]N[5])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(S[5a]C[5a,6])(H){1|C<4>,3|C<3>}	90.6048	0.000	1	90.6048	0.000	1	90.6048	0.000	1	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	90.4129	0.000	1	90.4129	0.000	1	90.7426	0.180	5	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]C[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	90.4994	0.379	2	90.4994	0.143	2	90.7426	0.180	5	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Br){1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	91.1505	0.137	2	91.1505	0.019	2	90.7426	0.180	5	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Cl)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Cl){1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){2|C<3>}	89.9828	0.153	2	89.9828	0.023	2	89.9828	0.023	2	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:F-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){1|C<3>,1|C<4>}	89.0997	0.021	2	89.0997	0.000	2	89.2259	0.031	4	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:F-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]F){1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|F<1>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){2|C<3>}	89.3521	0.174	2	89.3521	0.030	2	89.2259	0.031	4	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]B[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]B[6])(S[5a]C[5a]){1|B<3>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	91.2779	0.177	2	91.2779	0.031	2	91.1389	0.177	7	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[6,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[6,6]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.5934	0.059	2	91.5934	0.003	2	91.1389	0.177	7	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]C[5a]O[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a,6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]C[5a]O[6])(S[5a]C[5a]){1|B<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	91.0050	0.000	1	91.0050	0.000	1	91.1389	0.177	7	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	90.6123	0.017	2	90.6123	0.000	2	91.1389	0.177	7	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]I)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]I){1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|H<1>,1|I<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	92.0462	0.273	2	92.0462	0.074	2	92.0462	0.074	2	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|P<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	91.5527	0.000	1	91.5527	0.000	1	91.2269	0.083	3	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]O)(S[5a]C[5a]){1|C<4>,1|N<3>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.0076	0.000	1	91.0076	0.000	1	91.2269	0.083	3	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	91.1205	0.000	1	91.1205	0.000	1	91.2269	0.083	3	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]I){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(S[5a]C[5a]){1|H<1>,1|I<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	90.9048	0.000	1	90.9048	0.000	1	90.9048	0.000	1	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[5a,6](C[6,6a]C[3x6,6a]C[6a])(C[5a,6]C[5a]O[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6](C[6,6a]C[3x6,6a]C[6a])(C[5a,6]C[5a]O[6])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	91.8597	0.021	2	91.8597	0.000	2	91.5469	0.056	9	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[5a,6](C[6,6a]C[5,6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[6,6a]C[5,6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|N<3>,2|C<3>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.4083	0.181	4	91.4083	0.033	4	91.5469	0.056	9	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[5a,6](C[6,6a]C[6,6,6a]C[6a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[6,6a]C[6,6,6a]C[6a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a]){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.6061	0.188	2	91.6061	0.035	2	91.5469	0.056	9	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|N<3>}	91.3571	0.000	1	91.3571	0.000	1	91.5469	0.056	9	91.0130	0.761	36	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a]){1|C<4>,2|C<3>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5,6]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|C<4>,1|H<1>,3|C<3>}	88.6462	0.221	4	88.6462	0.049	4	88.6589	0.037	5	89.3252	1.574	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a])	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]N[5a]){2|S<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]N[5a]C[6])(S[5a]C[5a]){1|N<2>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|H<1>,4|C<3>}	88.7097	0.000	1	88.7097	0.000	1	88.6589	0.037	5	89.3252	1.574	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(S[5a]C[5a]){1|O<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(SC){2|C<3>}	91.3439	0.018	2	91.3439	0.000	2	91.3439	0.000	2	89.3252	1.574	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[6]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a])	C[5a,6](C[5a,6]C[6,6]N[5a])(N[6]C[6a]B[6])(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6])(S[5a]C[5a,6])	S[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[6a]N[5a]){1|B<4>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[6,6]N[5a])(N[6]C[6a]B[6])(S[5a]C[5a]){1|N<3>,2|F<1>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6])(S[5a]C[5a,6]){1|H<1>,1|N<3>,3|C<3>}	88.6192	0.000	1	88.6192	0.000	1	88.6192	0.000	1	89.3252	1.574	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[3x6]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	91.5013	0.000	1	91.5013	0.000	1	90.9403	0.250	3	91.5671	0.415	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){2|C<3>}	90.6598	0.168	2	90.6598	0.028	2	90.9403	0.250	3	91.5671	0.415	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<3>,1|C<4>}	91.7652	0.250	3	91.7652	0.062	3	91.7652	0.062	3	91.5671	0.415	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[6,6a]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a])	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	92.4881	0.000	1	92.4881	0.000	1	92.4881	0.000	1	91.5671	0.415	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	N[5a,6]-3:N[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C)	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6]Co)(S[5a]C[5a])	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H)	S[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]C){1|Co<5>,1|O<1>,2|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[6]Co)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[5a](C[5a]N[5a,6]O)(S[5a]C[5a,6])(CC[6a]H){1|C<4>,1|N<3>}	91.9327	0.000	1	91.9327	0.000	1	91.9327	0.000	1	91.5671	0.415	8	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Si)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3)	S[5a](C[5a,6]C[5a,6]2)(C[5a]C[5a]Si){1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3){2|C<3>}	93.1350	0.096	2	93.1350	0.009	2	93.1350	0.009	2	93.1350	0.009	2	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	2:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6,6]-4:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]N)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6]2O[6])(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]N[5a]N){1|C<3>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6,6]C[6]2O[6])(S[5a]C[5a]){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NC){1|C<3>,1|C<4>}	89.1829	0.000	1	89.1829	0.000	1	89.1829	0.000	1	89.1829	0.000	1	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	2:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	90.1935	0.210	2	90.1935	0.044	2	90.1935	0.044	2	89.5820	0.515	4	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	2:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]N){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[6]C[6]HH)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(NHH){1|C<3>,1|C<4>}	88.9706	0.079	2	88.9706	0.006	2	88.9706	0.006	2	89.5820	0.515	4	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	2:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	N[5a]-2:S[5a]-2:C[6]-4:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6])	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6]C[6]2H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C[6]){1|C<3>,3|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6]C[6]2H){1|C<3>,3|C<4>,4|H<1>}	89.8343	0.000	1	89.8343	0.000	1	89.8343	0.000	1	89.8343	0.000	1	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6,6]-3:C[6]-4:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6,6]C[6])(C[5a]C[5a,6]H){2|H<1>,3|C<4>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]C[6]HH)(S[5a]C[5a]){1|N<3>,2|C<4>,4|H<1>}	C[5a](C[5a,6]C[5a,6,6]C[6])(S[5a]C[5a,6])(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	92.3713	0.000	1	92.3713	0.000	1	92.3713	0.000	1	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl)	C[5a,6](C[5a,6]C[6,6]C[5a])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Cl){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[6,6]C[5a])(C[6]C[6]HH)(S[5a]C[5a]){1|Cl<1>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){2|C<4>}	90.6456	0.085	2	90.6456	0.007	2	90.6456	0.007	2	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(C[6]C[6]HH)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	91.5647	0.000	1	91.5647	0.000	1	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|P<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6]H)(S[5a]C[5a]){1|S<1>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	92.3681	0.000	1	92.3681	0.000	1	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|P<4>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[6]C[6a]P[6]O)(S[5a]C[5a]){1|O<1>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.9704	0.000	1	91.9704	0.000	1	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(S[5a]C[5a]){1|C<4>,1|N<3>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	92.0498	0.000	1	92.0498	0.000	1	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]HH)(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	91.5499	0.373	2	91.5499	0.139	2	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	92.2659	0.000	1	91.7656	0.105	14	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<4>,1|N<3>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	91.7745	0.000	1	91.7656	0.105	14	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<4>,1|O<2>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	92.1263	0.000	1	91.7656	0.105	14	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|N<3>,6|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	91.6717	0.316	10	91.7656	0.105	14	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|N<4>,6|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	91.8349	0.000	1	91.7656	0.105	14	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6,6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6,6]HH)(S[5a]C[5a]){1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.5618	0.000	1	91.5618	0.000	1	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]CH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]CH)(S[5a]C[5a]){1|C<3>,1|C<4>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	91.7082	0.402	2	91.7082	0.162	2	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]N[6,6]C[5a])(C[6]N[6,6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	C[5a,6](C[5a,6]N[6,6]C[5a])(C[6]N[6,6]HH)(S[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|N<3>}	92.1049	0.095	2	92.1049	0.009	2	91.7984	0.106	25	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O)	C[5a,6](C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	91.5668	0.220	2	91.5732	0.024	3	91.5732	0.024	3	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O)	C[5a,6](C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]N[5a]S[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	91.5859	0.000	1	91.5732	0.024	3	91.5732	0.024	3	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:P[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]O)(S[5a]C[5a]){1|O<2>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<4>}	91.6924	0.000	1	91.6924	0.000	1	91.4024	0.168	2	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:P[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]S)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]P[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(P[6]C[6a]C[6]S)(S[5a]C[5a]){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<4>}	91.1124	0.000	1	91.1124	0.000	1	91.4024	0.168	2	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[5,6]OO)(S[5a]C[5a]){2|C<4>,4|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|S<4>}	90.6305	0.087	4	90.6305	0.008	4	90.6305	0.008	4	91.5856	0.279	37	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	91.8591	0.145	9	91.7839	0.035	23	91.7979	0.046	26	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	91.7349	0.207	13	91.7839	0.035	23	91.7979	0.046	26	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	91.7448	0.000	1	91.7839	0.035	23	91.7979	0.046	26	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<2>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NH){2|C<4>}	92.1182	0.000	1	92.1182	0.000	1	91.7979	0.046	26	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	91.4216	0.000	1	91.4216	0.000	1	91.7979	0.046	26	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NP)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<2>,1|N<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NP){2|C<4>}	92.1748	0.000	1	92.1748	0.000	1	91.7979	0.046	26	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:2:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]O)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]O){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|N<3>,1|O<2>,5|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC){2|C<4>}	90.2809	0.141	3	90.2809	0.020	3	90.2809	0.020	3	91.6410	0.264	29	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	91.0559	0.112	7	91.0559	0.012	7	91.4192	0.258	19	91.4192	0.258	19	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC[6a]H){2|C<4>}	91.9503	0.000	1	91.9503	0.000	1	91.4192	0.258	19	91.4192	0.258	19	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	92.2373	0.213	2	91.8154	0.294	7	91.4192	0.258	19	91.4192	0.258	19	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]HH)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	91.6467	0.552	5	91.8154	0.294	7	91.4192	0.258	19	91.4192	0.258	19	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NCH){2|C<4>}	90.9344	0.042	2	90.9344	0.002	2	91.4192	0.258	19	91.4192	0.258	19	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:3:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH)	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]N){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]N[6]HH)(S[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NHH){2|C<4>}	91.5229	0.092	2	91.5229	0.009	2	91.4192	0.258	19	91.4192	0.258	19	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|H<1>,2|C<4>,2|O<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	89.8483	0.000	1	89.8254	0.001	2	89.7856	0.005	3	89.7856	0.005	3	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|H<1>,2|C<4>,2|O<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]C[6]OO)(S[5a]C[5a]){1|N<4>,1|S<4>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	89.8026	0.000	1	89.8254	0.001	2	89.7856	0.005	3	89.7856	0.005	3	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	3:4:2:	3:2:4:	C[5a,6]-3:C[5a]-3:	C[5a,6]-3:S[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S)	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a]S){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	C[5a,6](C[5a,6]C[5a]C[6])(S[6]N[6]OO)(S[5a]C[5a]){1|N<3>,1|S<4>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	89.7059	0.000	1	89.7059	0.000	1	89.7856	0.005	3	89.7856	0.005	3	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	4:3:2:	2:2:4:	C[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a,6]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(S[5a]C[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CH3)	S[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CH3){2|C<4>}	89.4493	0.000	1	89.4493	0.000	1	89.4493	0.000	1	89.4493	0.000	1	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	B[5a,6]-4:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)	C[5a,6](B[5a,6]C[5a,6]N[5a,6]O[5a])(C[5a,6]B[5a,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a,6](B[5a,6]C[5a,6]N[5a,6]O[5a])(C[5a,6]B[5a,6]C[5a])(S[5a]C[5a]){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|B<4>}	93.5352	0.000	1	93.5352	0.000	1	93.5352	0.000	1	92.6690	1.065	3	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]C[5a]C[6])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]C[5a]C[6])(S[5a]C[5a]){1|C<3>,2|C<4>,6|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	91.5272	0.000	1	91.5272	0.000	1	92.2360	1.005	2	92.6690	1.065	3	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a,6]-3:C[5a]-3:	C[6,6]-4:C[5a,6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)	C[5a,6](C[6,6]C[6,6]C[5]C[6])(C[5a,6]C[5,6]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	S[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H){1|H<1>,4|C<4>}	C[5a,6](C[6,6]C[6,6]C[5]C[6])(C[5a,6]C[5,6]C[5a])(S[5a]C[5a]){2|C<3>,4|C<4>,7|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	92.9447	0.000	1	92.9447	0.000	1	92.2360	1.005	2	92.6690	1.065	3	91.1534	1.135	223	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5,5a]-3:S[5a]-2:C[5]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[6a]C[5,6a])(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5,5a]C[5,5a]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[6a]C[5,6a])(S[5a]C[5,5a]){1|N<3>,1|O<1>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]HH){1|C<3>,1|N<2>,4|H<1>}	90.6444	0.000	1	90.6444	0.000	1	90.6444	0.000	1	90.4915	0.047	2	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5,5a]-3:S[5a]-2:C[5]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(N[6a]C[6a])	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5,5a]C[5,5a]C[5]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(N[6a]C[6a]){1|O<1>,2|C<4>,2|N<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]HH){1|C<3>,1|N<2>,4|H<1>}	90.3385	0.000	1	90.3385	0.000	1	90.3385	0.000	1	90.4915	0.047	2	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|S<2>}	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5]){1|S<1>,2|C<3>}	90.3890	0.000	1	90.3890	0.000	1	90.3890	0.000	1	90.3475	0.003	2	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5,5a]-3:S[5a]-2:N[5]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(N[5]S[5]){1|N<2>,2|C<3>}	90.3061	0.000	1	90.3061	0.000	1	90.3061	0.000	1	90.3475	0.003	2	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(S[5a]C[5a,6a])(C[5]C[5]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(S[5a]C[5a,6a])(C[5]C[5]H){1|C<4>,4|C<3>}	90.4238	0.000	1	90.4238	0.000	1	90.3315	0.151	4	90.3315	0.151	4	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(C[5]C[5]C){4|C<3>}	90.7944	0.000	1	90.7944	0.000	1	90.3315	0.151	4	90.3315	0.151	4	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]N[5])(S[5a]C[5a,6a])(C[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]N[5])(S[5a]C[5a,6a])(C[5]C[5]2){1|C<4>,1|O<1>,4|C<3>}	90.2485	0.000	1	90.2485	0.000	1	90.3315	0.151	4	90.3315	0.151	4	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]O[5])(S[5a]C[5a,6a])(C[5]C[5,5]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]O[5])(S[5a]C[5a,6a])(C[5]C[5,5]O){1|C<4>,1|O<2>,2|C<3>}	89.8594	0.000	1	89.8594	0.000	1	90.3315	0.151	4	90.3315	0.151	4	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5,5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]B[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]2){1|B<3>,1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|B<3>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5a]C[5a,6a]B[5])(S[5a]C[5a,6a]){5|C<3>}	90.5624	0.149	2	90.5624	0.022	2	90.5624	0.022	2	90.7344	0.031	5	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]P[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	90.8873	0.000	1	90.8873	0.000	1	90.8491	0.001	3	90.7344	0.031	5	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|Si<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a,6a]Si[5])(C[5]C[5a]C[5])(S[5a]C[5a,6a]){2|C<4>,5|C<3>}	90.8299	0.008	2	90.8299	0.000	2	90.8491	0.001	3	90.7344	0.031	5	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:4:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5]-4:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5,5a]C[6a]2)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5,5a]C[6a]2)(S[5a]C[5a,6a]){1|S<2>,7|C<3>}	90.3072	0.000	1	90.3072	0.000	1	90.3072	0.000	1	90.5848	0.064	3	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:2:3:	3:4:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:P[5]-4:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5])	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]P[5]){1|H<1>,1|O<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(S[5a]C[5,5a])(C[6a]C[6a]H){1|H<1>,1|P<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(P[5]C[5,5a]C[6a]O)(S[5a]C[5a,6a]){1|S<2>,5|C<3>}	90.7236	0.107	2	90.7236	0.011	2	90.7236	0.011	2	90.5848	0.064	3	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5,5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5,5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5,5a]){1|H<1>,2|C<3>,2|S<2>}	C[5,5a](C[5,5a]C[5a,6a]S[5])(S[5a]C[5a,6a])(S[5]C[5]){2|C<3>,2|H<1>}	90.3891	0.000	1	90.3891	0.000	1	90.3891	0.000	1	90.3891	0.000	1	90.5188	0.076	17	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	89.9653	0.301	2	89.9653	0.091	2	89.6327	0.068	9	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	89.4437	0.088	4	89.4437	0.008	4	89.6327	0.068	9	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	89.8621	0.000	1	89.8621	0.000	1	89.6327	0.068	9	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){3|C<3>}	89.5632	0.005	2	89.5632	0.000	2	89.6327	0.068	9	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	89.8979	0.199	2	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|H<1>,3|C<3>}	89.5351	0.000	1	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|Br<1>,3|C<3>}	89.7284	0.000	1	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	90.3326	0.000	1	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|C<4>,3|C<3>}	89.8406	0.148	2	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	89.4874	0.000	1	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]){1|S<2>,3|C<3>}	89.6598	0.000	1	89.8022	0.070	9	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	89.3506	0.035	2	89.2996	0.032	7	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	89.5696	0.000	1	89.2996	0.032	7	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){1|C<4>,2|C<3>}	89.2417	0.031	2	89.2996	0.032	7	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:N[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]N[5a]){3|C<3>}	89.1715	0.273	2	89.2996	0.032	7	89.5823	0.117	16	89.6005	0.096	25	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){4|C<3>}	90.0546	0.000	1	90.0546	0.000	1	90.4685	0.343	2	90.2830	0.174	4	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){3|C<3>}	90.8824	0.000	1	90.8824	0.000	1	90.4685	0.343	2	90.2830	0.174	4	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:N[5a]-3:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	89.9547	0.000	1	89.9547	0.000	1	89.9547	0.000	1	90.2830	0.174	4	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	90.2402	0.000	1	90.2402	0.000	1	90.2402	0.000	1	90.2830	0.174	4	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	90.4405	0.000	2	90.5684	0.066	37	90.5684	0.066	37	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	90.5420	0.312	21	90.5684	0.066	37	90.5684	0.066	37	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	90.6514	0.131	10	90.5684	0.066	37	90.5684	0.066	37	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,1|S<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	90.2442	0.000	1	90.5684	0.066	37	90.5684	0.066	37	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|Si<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	90.6704	0.093	3	90.5684	0.066	37	90.5684	0.066	37	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	88.8388	0.367	4	88.8388	0.135	4	88.8973	0.118	5	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	89.1312	0.000	1	89.1312	0.000	1	88.8973	0.118	5	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){4|C<3>}	90.5878	1.245	2	90.5878	1.551	2	90.5602	0.296	9	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a]){5|C<3>}	90.6379	0.138	2	90.6379	0.019	2	90.5602	0.296	9	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]O[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]O[5a])(S[5a]C[5a,6a]){4|C<3>}	90.2651	0.000	1	90.2651	0.000	1	90.5602	0.296	9	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){4|C<3>}	90.4231	0.000	1	90.5812	0.233	4	90.5602	0.296	9	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a,5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2){1|H<1>,2|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){4|C<3>}	90.6340	0.576	3	90.5812	0.233	4	90.5602	0.296	9	90.4031	0.356	51	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]S[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[6a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]S[5a]){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[6a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,5a]){2|S<2>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a,5a])(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	89.8240	0.296	24	89.8240	0.087	24	89.8240	0.087	24	89.8240	0.087	24	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2){1|H<1>,2|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	90.2596	0.043	2	90.2596	0.002	2	90.2596	0.002	2	90.6548	0.074	11	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<2>,1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,5a]){1|C<2>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	90.7655	0.000	1	90.7655	0.000	1	90.7658	0.046	8	90.6548	0.074	11	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	90.8279	0.260	4	90.8460	0.052	5	90.7658	0.046	8	90.6548	0.074	11	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){3|C<3>}	90.9182	0.000	1	90.8460	0.052	5	90.7658	0.046	8	90.6548	0.074	11	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a,5a]){1|O<2>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	90.5654	0.013	2	90.5654	0.000	2	90.7658	0.046	8	90.6548	0.074	11	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]C[5a])	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]C[5a,5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|N<3>,2|C<3>}	90.5573	0.000	1	90.5573	0.000	1	90.5573	0.000	1	90.6548	0.074	11	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[5a,5a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]B[6a])(S[5a]C[5a,6a])	S[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a,6a]){1|S<2>,2|B<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,5a]){1|H<1>,1|N<3>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]B[6a])(S[5a]C[5a,6a]){1|B<3>,1|N<3>,3|C<3>}	91.2010	0.000	1	91.2010	0.000	1	91.2010	0.000	1	91.2010	0.000	1	90.1369	0.354	116	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	90.8534	0.196	2	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	90.9638	0.000	1	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	91.3503	0.000	1	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<2>,1|N<3>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	91.3456	0.000	1	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<2>,1|O<2>,1|S<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	91.1181	0.040	2	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	90.9424	0.271	3	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	91.0025	0.000	1	91.0393	0.049	11	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|C<3>,1|N<2>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	90.7310	0.000	1	91.1346	0.177	3	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	91.1022	0.000	1	91.1346	0.177	3	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	91.5705	0.000	1	91.1346	0.177	3	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:N[6a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(S[5a]C[5a,6])(N[6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(S[5a]C[5a,6])(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<3>,1|C<4>,1|N<2>,4|H<1>}	91.0812	0.000	1	91.0812	0.000	1	91.0612	0.062	15	91.0612	0.062	15	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:C[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(S[5a]C[5a,6a])(C[6]C[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(S[5a]C[5a,6a])(C[6]C[6]){4|C<3>}	91.2552	0.000	1	91.2552	0.000	1	91.2552	0.000	1	90.0622	0.658	8	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:O[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(O[6]C[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(O[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	89.4757	0.005	2	89.4757	0.000	2	89.4757	0.000	2	90.0622	0.658	8	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6]){1|S<2>,4|C<3>}	90.5499	0.087	2	90.5993	0.011	3	90.5993	0.011	3	90.0622	0.658	8	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(S[5a]C[5a,6a])(S[6]C[5a,6]){5|C<3>}	90.6979	0.000	1	90.5993	0.011	3	90.5993	0.011	3	90.0622	0.658	8	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,6]-3:S[5a]-2:S[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6])	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(S[5a]C[5a,6a])(S[6]C[5,6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]S[6]){1|B<3>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|B<3>,1|C<3>,1|S<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(S[5a]C[5a,6a])(S[6]C[5,6]){1|S<2>,2|C<3>,2|N<3>}	89.2465	0.528	2	89.2465	0.279	2	89.2465	0.279	2	90.0622	0.658	8	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6,6a]S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<2>,1|S<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6,6a]S){4|C<3>}	90.7325	0.000	1	90.7325	0.000	1	90.5771	0.473	6	90.5771	0.473	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C){1|C<4>,1|H<1>,2|C<3>}	90.4644	0.000	1	90.5309	0.003	3	90.5771	0.473	6	90.5771	0.473	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(S[5a]C[5a,6a])(C[6]C[6]C){1|C<4>,3|C<3>}	90.5642	0.006	2	90.5309	0.003	3	90.5771	0.473	6	90.5771	0.473	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(C[6]C[6,6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(C[6]C[6,6a]H){4|C<3>}	91.6480	0.000	1	91.6480	0.000	1	90.5771	0.473	6	90.5771	0.473	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]N[6a]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]N[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(C[6]N[6]H){1|C<4>,1|H<1>,3|C<3>}	89.4893	0.000	1	89.4893	0.000	1	90.5771	0.473	6	90.5771	0.473	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:B[6]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]B[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]B[6]){1|B<3>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,2|B<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]B[6])(B[6]C[5a,6]C[6a])(S[5a]C[5a,6a]){7|C<3>}	92.2803	0.177	2	92.2803	0.032	2	92.2803	0.032	2	91.8689	0.524	3	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:N[6]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]S[6])(N[6]C[5a,6]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]S[6])(N[6]C[5a,6]C[6a])(S[5a]C[5a,6a]){6|C<3>}	91.0461	0.000	1	91.0461	0.000	1	91.0461	0.000	1	91.8689	0.524	3	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:4:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a,6a]){1|C<4>,1|H<1>,5|C<3>}	91.3886	0.000	1	91.4053	0.032	6	91.4053	0.032	6	91.4053	0.032	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:4:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a,6a]){1|C<2>,5|C<3>}	91.5095	0.000	1	91.4053	0.032	6	91.4053	0.032	6	91.4053	0.032	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:2:3:	3:4:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H)	C[5a,6](C[5a,6]C[5a,6a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|O<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(S[5a]C[5a,6])(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a,6a]){6|C<3>}	91.3834	0.223	4	91.4053	0.032	6	91.4053	0.032	6	91.4053	0.032	6	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:S[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(S[6]C[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(S[5a]C[5a,6a])(S[6]C[6]){1|C<4>,2|C<3>,4|H<1>}	91.2614	0.000	1	91.2614	0.000	1	91.5038	0.426	3	91.5038	0.426	3	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:S[6]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(S[6]C[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6]){1|H<1>,2|C<3>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(S[6]C[6]){1|C<4>,2|C<3>,2|H<1>}	91.6249	0.873	2	91.6249	0.763	2	91.5038	0.426	3	91.5038	0.426	3	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6])	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(C[6]C[6]HH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6]){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]S[6])(S[5a]C[5a,6a])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	91.6072	0.000	1	91.6072	0.000	1	91.6072	0.000	1	91.6072	0.000	1	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6]-3:	C[5a,6a]-3:C[6,6,6a]-3:S[5a]-2:	C[5a,6]-3:C[3x6]-3:S[5a]-2:	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a,6]C[5a,6]C[3x6])	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6])	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(C[3x6]C[3x6]2)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[5a,6]C[5a,6]C[3x6]){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6]){1|H<1>,3|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(C[3x6]C[3x6]2)(S[5a]C[5a,6a]){1|H<1>,2|C<3>,5|C<4>}	93.1009	0.000	1	93.1009	0.000	1	93.1009	0.000	1	93.1009	0.000	1	91.0031	0.640	43	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a]){4|C<3>}	90.8684	0.000	1	90.8684	0.000	1	90.8684	0.000	1	90.6236	0.082	3	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a,6a]){1|O<1>,4|C<3>}	90.3084	0.000	1	90.3084	0.000	1	90.3084	0.000	1	90.6236	0.082	3	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	N[5a,6a]-3:S[5a]-2:N[6a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(N[6a]C[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(N[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	90.6940	0.000	1	90.6940	0.000	1	90.6940	0.000	1	90.6236	0.082	3	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	92.2094	0.096	3	92.2094	0.009	3	92.5771	0.227	19	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	92.4674	0.321	8	92.3745	0.168	9	92.5771	0.227	19	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<3>,4|C<3>}	91.6310	0.000	1	92.3745	0.168	9	92.5771	0.227	19	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|O<2>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	93.0958	0.356	2	93.0958	0.127	2	92.5771	0.227	19	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|O<2>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]O){1|O<2>,4|C<3>}	93.1216	0.062	4	93.1216	0.004	4	92.5771	0.227	19	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])2{2|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si){1|H<1>,4|C<3>}	92.2879	0.000	1	92.2879	0.000	1	92.5771	0.227	19	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C){1|C<4>,4|C<3>}	91.1328	0.054	2	91.1328	0.003	2	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]C){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	91.2420	0.046	2	91.2420	0.002	2	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	91.3330	0.419	10	91.1788	0.280	12	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|Si<4>,4|C<3>}	90.4078	0.276	2	91.1788	0.280	12	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	91.2952	0.288	4	91.2952	0.083	4	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	91.0906	0.097	3	91.0906	0.009	3	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.3403	0.000	1	91.3403	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	89.7905	0.125	2	89.8757	0.030	3	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.0460	0.000	1	89.8757	0.030	3	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.3464	0.056	2	91.3464	0.003	2	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|Br<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Br){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Br){2|H<1>,3|C<3>}	90.5590	0.000	1	90.5590	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	91.0046	0.279	5	91.0046	0.078	5	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.2050	0.000	1	90.2050	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){1|N<2>,2|C<3>,2|F<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.9011	0.000	1	90.8127	0.010	3	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.7686	0.090	2	90.8127	0.010	3	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	91.1791	0.291	5	91.1791	0.085	5	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]C){5|C<3>}	90.8048	0.000	1	90.8048	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|B<3>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.3220	0.000	1	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.2866	0.000	1	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	90.9382	0.000	1	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.5248	0.000	1	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	91.0050	0.067	2	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.2830	0.317	5	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.2418	0.302	9	91.2337	0.076	20	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]O){2|H<1>,3|C<3>}	90.4586	0.035	2	90.4586	0.001	2	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	91.3971	0.224	3	91.3971	0.050	3	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H){1|H<1>,3|C<3>}	90.7725	0.000	1	90.7725	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){1|C<4>,3|C<3>}	90.4406	0.000	1	90.2350	0.033	7	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a,6a])(C[6a]N[6a]O){4|C<3>}	90.2007	0.173	6	90.2350	0.033	7	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]P){2|H<1>,3|C<3>}	90.7852	0.000	1	90.7852	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|Si<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]Si){2|H<1>,3|C<3>}	92.2458	0.000	1	92.2458	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]N[6a]H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.5224	0.000	1	90.5224	0.000	1	91.0085	0.252	81	91.3065	0.627	100	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a]){6|C<3>}	90.6440	0.048	2	90.6440	0.002	2	90.6440	0.002	2	90.5646	0.075	5	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){1|C<2>,1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	90.2040	0.000	1	90.2040	0.000	1	90.5117	0.138	3	90.5646	0.075	5	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5,6a]C[6a])(S[5a]C[5a,6a]){7|C<3>}	90.9252	0.000	1	90.9252	0.000	1	90.5117	0.138	3	90.5646	0.075	5	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]N[5,6a]O)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]N[5,6a]O)(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	90.4058	0.000	1	90.4058	0.000	1	90.5117	0.138	3	90.5646	0.075	5	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[5,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(C[5,6a]C[5,6a]2)(S[5a]C[5a,6a]){1|C<4>,1|S<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.4269	0.000	1	91.4269	0.000	1	91.0665	0.103	3	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]2)(S[5a]C[5a,6a]){2|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.8863	0.102	2	90.8863	0.010	2	91.0665	0.103	3	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a]){1|C<4>,1|S<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.5303	0.000	1	91.5303	0.000	1	90.7721	0.097	8	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|N<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.7474	0.008	2	90.6742	0.007	4	90.7721	0.097	8	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.6011	0.027	2	90.6742	0.007	4	90.7721	0.097	8	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.6504	0.017	2	90.6500	0.000	3	90.7721	0.097	8	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a]){2|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.6492	0.000	1	90.6500	0.000	3	90.7721	0.097	8	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]B[6a,6a]C[5a,6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|B<3>,1|H<1>,3|C<3>}	91.0587	0.068	2	91.0587	0.005	2	91.4453	0.290	7	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.9735	0.000	1	90.9735	0.000	1	91.4453	0.290	7	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.1046	0.000	1	91.1046	0.000	1	91.4453	0.290	7	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	92.1803	0.064	2	92.1803	0.004	2	91.4453	0.290	7	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[6a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	91.5610	0.000	1	91.5610	0.000	1	91.4453	0.290	7	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	90.3952	0.028	2	90.3952	0.001	2	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.3087	0.000	1	91.3087	0.000	1	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a]){1|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]F){2|F<1>,3|C<3>}	89.8617	0.000	1	89.8617	0.000	1	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|F<1>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]F)(S[5a]C[5a,6a]){1|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.7093	0.000	1	90.7093	0.000	1	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.4422	0.000	1	91.3207	0.059	5	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.2904	0.270	4	91.3207	0.059	5	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(S[5a]C[5a,6a]){1|S<2>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.6044	0.000	1	91.6044	0.000	1	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.3951	0.000	1	90.3951	0.000	1	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.5179	0.125	4	91.5179	0.016	4	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.3042	0.077	8	91.3042	0.006	8	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.3153	0.148	4	91.3153	0.022	4	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.5661	0.000	1	92.1161	0.100	5	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){1|Pt<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	92.2535	0.087	4	92.1161	0.100	5	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])2{1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.0962	0.352	2	91.0962	0.124	2	91.3089	0.279	35	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	90.8997	0.336	11	90.8997	0.113	11	90.8997	0.113	11	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a,6a]-3:	N[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[3])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[3])(S[5a]C[5a,6a]){1|N<3>,1|O<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]H){2|H<1>,3|C<3>}	91.1902	0.000	1	91.1902	0.000	1	91.1902	0.000	1	91.1753	0.259	65	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6,6a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6,6a]C[5a,6a])2	C[5a,6a](C[5a,6,6a]C[5a,6,6a]N[6,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6,6a]C[5a,6,6a]N[6,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6,6a]C[5a,6a])2{2|C<3>,2|N<3>,2|S<2>}	C[5a,6a](C[5a,6,6a]C[5a,6,6a]N[6,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|B<3>,1|C<4>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6,6a]N[6,6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|B<3>,1|C<4>,1|N<3>,3|C<3>}	91.1017	0.000	1	91.1017	0.000	1	91.1017	0.000	1	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]2)2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]2)2{2|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	90.4975	0.185	4	90.4975	0.034	4	90.4975	0.034	4	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a,6a]){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	90.6732	0.046	4	90.6732	0.002	4	90.6732	0.002	4	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6,6,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6,6,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])2	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[6,6,6a]C[5a,6a])2{2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6a]){1|H<1>,3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[6,6,6a]C[5a,6a])(C[6,6,6a]C[6,6,6a]C[3x6])(S[5a]C[5a,6a]){1|H<1>,3|C<3>,4|C<4>}	92.2095	1.737	2	92.2095	3.015	2	92.2095	3.015	2	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{2|B<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|B<3>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|B<3>,1|H<1>,1|N<3>,4|C<3>}	90.7630	0.000	1	90.7630	0.000	1	90.6965	0.123	7	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,6|C<3>}	90.8370	0.102	5	90.8370	0.010	5	90.6965	0.123	7	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])2{6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	89.9274	0.000	1	89.9274	0.000	1	90.6965	0.123	7	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a]){1|B<3>,1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]B[6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a,6a]){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a,6a]){1|B<3>,1|C<4>,3|C<3>}	90.9134	0.000	1	90.9134	0.000	1	90.9134	0.000	1	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a,6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])2	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])2{6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[6])(S[5a]C[5a,6a]){2|H<1>,5|C<3>}	90.8214	0.000	1	90.8214	0.000	1	90.8214	0.000	1	90.8407	0.443	20	91.1842	0.491	193	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a,6a])(S[5a]C[5a])	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]S){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a,6a])(S[5a]C[5a]){1|O<1>,1|S<2>,2|C<3>}	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(SC){1|C<3>,1|N<2>}	88.4802	0.000	1	88.4802	0.000	1	88.4802	0.000	1	88.4802	0.000	1	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	88.8874	0.000	1	88.8874	0.000	1	88.8874	0.000	1	88.8351	0.005	2	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	88.7829	0.000	1	88.7829	0.000	1	88.7829	0.000	1	88.8351	0.005	2	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	88.4674	0.000	1	88.4674	0.000	1	88.4674	0.000	1	88.4674	0.000	1	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	91.2183	0.000	1	91.2183	0.000	1	90.9717	0.077	3	90.9126	0.065	4	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	91.0255	0.000	1	91.0255	0.000	1	90.9717	0.077	3	90.9126	0.065	4	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[6a]N[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[6a]N[6a])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	90.6714	0.000	1	90.6714	0.000	1	90.9717	0.077	3	90.9126	0.065	4	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	90.7354	0.000	1	90.7354	0.000	1	90.7354	0.000	1	90.9126	0.065	4	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<2>,1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	89.9661	0.000	1	89.9275	0.009	3	89.9275	0.009	3	90.2478	1.348	5	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CN){1|C<3>,1|N<2>}	89.9083	0.126	2	89.9275	0.009	3	89.9275	0.009	3	90.2478	1.348	5	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6]){1|C<3>,1|N<2>}	92.2457	0.000	1	92.2457	0.000	1	92.2457	0.000	1	90.2478	1.348	5	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:S[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NO)	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a]){1|N<2>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NO){1|S<2>,3|C<3>}	89.2105	0.000	1	89.2105	0.000	1	89.2105	0.000	1	90.2478	1.348	5	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	91.1180	0.000	1	91.1180	0.000	1	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	90.2554	0.652	3	90.2554	0.425	3	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	90.5444	0.021	2	90.9015	0.157	6	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	91.1363	0.471	2	90.9015	0.157	6	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	90.7330	0.000	1	90.9015	0.157	6	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){2|C<3>,3|N<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	91.3145	0.000	1	90.9015	0.157	6	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	90.1034	0.000	1	90.2518	0.066	4	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	90.4199	0.288	2	90.2518	0.066	4	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	90.0641	0.000	1	90.2518	0.066	4	90.5929	0.268	14	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	91.3272	0.000	1	91.3272	0.000	1	91.3272	0.000	1	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:S[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]C[5a]N){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(S[6a]C[6a,6a])(S[5a]C[5a]){1|N<3>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NHH){1|S<2>,3|C<3>}	91.0209	0.088	2	91.0209	0.008	2	91.0209	0.008	2	90.6864	0.266	17	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[5a,6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[5a,6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	91.2492	0.182	2	91.2492	0.033	2	91.4484	0.051	11	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	91.1840	0.000	1	91.5514	0.075	5	91.4484	0.051	11	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	91.9001	0.000	1	91.5514	0.075	5	91.4484	0.051	11	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|O<1>,2|C<4>,2|N<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	91.5576	0.148	3	91.5514	0.075	5	91.4484	0.051	11	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	91.3872	0.000	1	91.3872	0.000	1	91.4484	0.051	11	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|N<2>,3|C<4>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	91.4301	0.140	3	91.4301	0.019	3	91.4484	0.051	11	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[6a]C[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	91.1589	0.000	1	91.1589	0.000	1	91.1589	0.000	1	91.4243	0.053	12	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Br-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]Br)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]Br)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(Br){2|C<3>}	87.7958	0.000	1	87.7958	0.000	1	87.7958	0.000	1	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	89.0839	0.000	1	89.0839	0.000	1	88.7092	0.098	7	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	88.6100	0.111	3	88.6468	0.084	6	88.7092	0.098	7	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	89.1928	0.000	1	88.6468	0.084	6	88.7092	0.098	7	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(H){2|C<3>}	88.4291	0.005	2	88.6468	0.084	6	88.7092	0.098	7	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<1>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(S){2|C<3>}	91.3960	1.345	2	91.3960	1.810	2	91.3960	1.810	2	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	O[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](O[5a]C[5a,6a])(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<1>,2|H<1>}	C[5a](O[5a]C[5a,6a])(S[5a]C[5a,6a])(O){2|C<3>}	90.3860	0.258	3	90.3860	0.066	3	90.3860	0.066	3	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](S[5a]C[5a,6a])2(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<3>,1|O<1>,2|H<1>}	C[5a](S[5a]C[5a,6a])2(O){2|C<3>}	95.1828	0.000	1	95.1828	0.000	1	96.7174	0.294	14	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a,6a])2(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|O<1>}	C[5a](S[5a]C[5a,6a])2(O){2|C<3>}	96.5272	0.000	1	96.8354	0.108	13	96.7174	0.294	14	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a,6a])2(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	C[5a](S[5a]C[5a,6a])2(O){2|C<3>}	96.8611	0.329	12	96.8354	0.108	13	96.7174	0.294	14	93.2131	14.623	27	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC){2|C<3>}	88.5521	0.000	1	88.5521	0.000	1	88.5521	0.000	1	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	88.8208	0.393	3	88.7653	0.210	18	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	88.7306	0.491	14	88.7653	0.210	18	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC){2|C<3>}	89.0855	0.000	1	88.7653	0.210	18	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5]){2|C<3>}	89.4390	0.092	2	89.4390	0.009	2	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]){2|C<3>}	88.9191	0.379	3	88.9191	0.144	3	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|S<4>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NH){2|C<3>}	88.8870	0.000	1	88.8870	0.000	1	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN){2|C<3>}	87.6827	0.000	1	87.9510	0.144	2	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NN){2|C<3>}	88.2193	0.000	1	87.9510	0.144	2	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NP){2|C<3>}	91.0668	0.000	1	91.0668	0.000	1	88.8618	0.438	27	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:O-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(OC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(OC){2|C<3>}	87.4791	0.250	5	87.4791	0.063	5	87.4791	0.063	5	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:P-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5]){2|C<3>}	90.3966	0.000	1	90.3966	0.000	1	90.3966	0.000	1	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SB[5x3])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SB[5x3]){2|C<3>}	88.4572	0.000	1	88.4572	0.000	1	88.6541	0.236	41	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	87.9175	0.000	1	88.5308	0.082	29	88.6541	0.236	41	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC){2|C<3>}	88.5527	0.266	28	88.5308	0.082	29	88.6541	0.236	41	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]){2|C<3>}	88.7464	0.000	1	88.7464	0.000	1	88.6541	0.236	41	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SFe)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SFe){2|C<3>}	88.8129	0.411	9	88.8129	0.169	9	88.6541	0.236	41	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SRu)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SRu){2|C<3>}	90.9056	0.000	1	90.9056	0.000	1	88.6541	0.236	41	88.6724	0.435	75	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a]){1|S<2>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.0288	0.000	1	89.0288	0.000	1	88.6631	0.243	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	88.4802	0.534	2	88.4802	0.285	2	88.6631	0.243	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]N){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.5885	0.000	1	88.5885	0.000	1	88.5885	0.000	1	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHP){2|C<3>}	89.3952	0.000	1	89.3952	0.000	1	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCC){2|C<3>}	88.7145	0.351	7	88.7145	0.123	7	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCH){2|C<3>}	89.1791	0.192	10	89.1791	0.037	10	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCN){2|C<3>}	88.3081	0.000	1	88.3081	0.000	1	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	88.4412	0.087	2	88.4553	0.004	4	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCO){2|C<3>}	88.4693	0.065	2	88.4553	0.004	4	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5]C){2|C<3>}	89.1281	0.251	3	89.1281	0.063	3	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C){2|C<3>}	89.0948	0.295	2	89.0948	0.087	2	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	88.6679	0.000	1	88.6679	0.000	1	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHN){2|C<3>}	88.3311	0.000	1	88.3311	0.000	1	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CNO){2|C<3>}	88.8748	0.000	1	88.8748	0.000	1	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(COS){2|C<3>}	88.4406	0.000	1	88.4406	0.000	1	88.8814	0.146	32	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|S<2>}	88.4665	0.441	2	88.4665	0.194	2	88.4970	0.060	9	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){1|C<4>,3|C<3>}	88.1652	0.000	1	88.5057	0.048	7	88.4970	0.060	9	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){1|C<2>,3|C<3>}	88.6216	0.000	1	88.5057	0.048	7	88.4970	0.060	9	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){1|C<4>,3|C<3>}	88.4421	0.065	3	88.5057	0.048	7	88.4970	0.060	9	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5]N[5]S[5]){2|C<3>,2|C<4>}	88.7134	0.226	2	88.5057	0.048	7	88.4970	0.060	9	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[5a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]N[5a]2){1|O<2>,3|C<3>}	88.8869	0.000	1	88.8869	0.000	1	88.8869	0.000	1	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2){1|C<4>,1|O<1>,4|C<3>}	90.1599	0.000	1	90.1599	0.000	1	90.1599	0.000	1	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	89.6351	0.008	2	89.6351	0.000	2	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	89.3104	0.000	1	89.3104	0.000	1	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.0845	0.000	2	89.0845	0.000	2	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.1613	0.000	1	89.1613	0.000	1	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.2862	0.000	1	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.1883	0.000	1	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.2836	0.301	2	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	88.4464	0.000	1	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.4280	0.273	3	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|S<4>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.2829	0.000	1	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.2293	0.110	2	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	89.3546	0.272	8	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.2217	0.307	47	89.2389	0.092	66	89.2455	0.089	72	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[5a]H){2|C<3>}	87.9279	0.053	2	87.9279	0.003	2	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|I<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	87.9329	0.285	2	88.7059	0.778	5	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){2|C<3>}	89.2213	0.720	3	88.7059	0.778	5	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	88.1174	0.125	3	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	87.6642	0.122	2	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	88.1814	0.377	25	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	87.8367	0.000	1	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	87.4446	0.000	1	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	88.0506	0.322	20	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	87.8328	0.440	5	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCH){2|C<3>}	87.9425	0.107	4	88.0565	0.128	61	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6]H){2|C<3>}	87.9600	0.258	2	87.9600	0.067	2	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	88.3411	0.285	9	88.3411	0.081	9	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC){2|C<3>}	89.3858	0.567	2	88.9609	0.349	4	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCuC){2|C<3>}	88.5361	0.073	2	88.9609	0.349	4	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	92.4281	0.000	1	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.9070	0.249	9	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.7146	0.000	1	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.8941	0.254	10	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.5669	0.082	2	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.8323	0.064	3	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHH){2|C<3>}	88.9556	0.256	12	88.9827	0.387	38	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	87.9778	0.000	1	88.0058	0.068	13	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	88.0663	0.237	3	88.0058	0.068	13	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	87.9571	0.298	5	88.0058	0.068	13	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHN){2|C<3>}	88.0283	0.328	4	88.0058	0.068	13	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NHP){2|C<3>}	88.2010	0.000	1	88.2010	0.000	1	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NRuC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NRuC){2|C<3>}	87.7320	0.000	1	87.7320	0.000	1	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(NCC){1|C<3>,1|N<2>}	88.1418	0.000	1	88.1418	0.000	1	88.3734	0.389	137	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){2|C<3>,2|C<4>,2|O<1>}	87.9323	0.000	1	87.9323	0.000	1	87.7052	0.154	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5]){1|C<4>,1|H<1>,4|C<3>}	87.9306	0.000	1	87.5917	0.230	2	87.7052	0.154	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]N[5]){1|C<4>,2|H<1>,3|C<3>}	87.2527	0.000	1	87.5917	0.230	2	87.7052	0.154	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	88.2500	0.182	2	88.3521	0.058	8	88.3364	0.046	10	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	88.3862	0.262	6	88.3521	0.058	8	88.3364	0.046	10	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	88.2733	0.018	2	88.2733	0.000	2	88.3364	0.046	10	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2){1|N<3>,1|O<1>,4|C<3>}	88.0852	0.000	1	88.1152	0.008	5	88.1152	0.008	5	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	88.1632	0.000	1	88.1152	0.008	5	88.1152	0.008	5	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6a]C[6a]2){1|N<3>,1|O<1>,4|C<3>}	88.1092	0.117	3	88.1152	0.008	5	88.1152	0.008	5	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:P-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PCl2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PCl2){2|C<3>}	88.4089	0.000	1	88.4089	0.000	1	88.8432	0.377	2	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:P-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PN[5a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PN[5a]2){2|C<3>}	89.2775	0.000	1	89.2775	0.000	1	88.8432	0.377	2	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a,6a])2(C[5]S[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,2|C<3>,2|S<2>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	C[5a](S[5a]C[5a,6a])2(C[5]S[5]2){4|C<3>}	96.0095	0.035	2	96.1029	0.021	4	96.1029	0.021	4	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a,6a])2(C[5]S[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5]){1|H<1>,2|C<3>,2|S<2>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](S[5a]C[5a,6a])2(C[5]S[5]2){4|C<3>}	96.1962	0.162	2	96.1029	0.021	4	96.1029	0.021	4	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.1722	0.000	1	89.1436	0.005	3	89.1436	0.005	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	89.1294	0.097	2	89.1436	0.005	3	89.1436	0.005	3	88.7764	1.169	283	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|S<2>,2|C<3>,2|N<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	88.9158	0.000	1	88.9158	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CClHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CClHH){2|C<3>}	88.7740	0.236	2	88.7740	0.056	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	89.4343	0.000	1	89.4343	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|O<2>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	88.9647	0.000	1	88.9647	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH){2|C<3>}	89.5322	0.000	1	89.5322	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){2|C<3>}	89.0324	0.093	3	89.0324	0.009	3	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF){2|C<3>}	88.3153	0.196	2	88.3153	0.038	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	89.0535	0.239	3	89.0535	0.057	3	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	89.4487	0.290	5	89.4487	0.084	5	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO){2|C<3>}	88.8857	0.000	1	88.8857	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CC){2|C<3>}	89.0409	0.231	4	89.0409	0.053	4	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CN){2|C<3>}	88.6428	0.000	1	88.6428	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	88.8561	0.000	1	88.8561	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>}	89.3165	0.741	2	89.3165	0.549	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	89.0394	0.000	1	89.0394	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN){2|C<3>}	88.7894	0.000	1	88.7894	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	88.7870	0.000	1	88.7870	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|I<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	89.4600	0.000	1	89.5313	0.010	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	89.6026	0.000	1	89.5313	0.010	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN){2|C<3>}	88.8596	0.279	5	88.8596	0.078	5	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	88.4624	0.241	6	88.4624	0.058	6	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS){2|C<3>}	88.7196	0.252	2	88.7196	0.064	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CN[6a]HH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CN[6a]HH){2|C<3>}	88.7016	0.000	1	88.7016	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[6a]C)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	88.8563	0.556	2	88.8563	0.309	2	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){1|C<3>,1|N<2>}	88.9612	0.000	1	88.9612	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	88.9943	0.000	1	88.9943	0.000	1	88.9464	0.156	51	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C[6]-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2C){1|O<2>,3|H<1>,4|C<3>}	88.7414	0.000	1	88.7414	0.000	1	88.7414	0.000	1	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:P-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5a]Fe2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[5a]Fe2){2|C<3>}	89.1896	0.235	2	89.1896	0.055	2	89.2442	0.147	7	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:P-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2Cu)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2Cu){2|C<3>}	89.3880	0.416	4	89.3880	0.173	4	89.2442	0.147	7	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:P-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(PC[6a]2O){2|C<3>}	88.7778	0.000	1	88.7778	0.000	1	89.2442	0.147	7	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SCOO){2|C<3>}	87.9647	0.275	9	87.9647	0.076	9	87.9349	0.076	10	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:S-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(SC[6a]OO){2|C<3>}	87.6665	0.000	1	87.6665	0.000	1	87.9349	0.076	10	88.8271	0.283	69	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9076	0.109	3	90.9076	0.012	3	90.9076	0.012	3	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]H)	C[5a,6a](C[5a,6a,6a]C[5,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]H){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5,6a,6a]C[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(S[5a]C[5a,6a])(H){4|C<3>}	92.1517	0.000	1	92.1517	0.000	1	92.1517	0.000	1	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6,6a]S[5a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a,6,6a]S[5a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	91.2228	0.069	2	91.2228	0.005	2	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]N[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.6077	0.352	2	91.2259	0.552	4	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.8442	0.063	2	91.2259	0.552	4	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9406	0.095	2	91.1255	0.057	4	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.3105	0.158	2	91.1255	0.057	4	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(S[5a]C[5a]){2|C<3>,2|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.8112	0.686	9	90.8112	0.471	9	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5,6a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.0458	0.340	10	91.0458	0.115	10	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.8629	0.256	9	90.8737	0.056	12	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9062	0.215	3	90.8737	0.056	12	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.6191	0.282	6	91.7122	0.087	8	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.9914	0.070	2	91.7122	0.087	8	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a,6a]C[5a,6a]2)(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.0832	0.000	1	91.0832	0.000	1	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.6853	0.017	2	90.6853	0.000	2	91.0817	0.249	52	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]S)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[5a]S[6a])(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,2|S<2>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[5a]S[6a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|S<1>,1|S<2>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(S){1|C<3>,1|S<2>}	92.4514	0.281	4	92.4514	0.079	4	92.4514	0.079	4	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	90.9685	0.456	2	90.9685	0.208	2	90.9685	0.208	2	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	92.3404	0.257	6	92.3404	0.066	6	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|F<1>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.2404	0.029	2	91.4891	0.058	10	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.7685	0.059	2	91.4891	0.058	10	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.4789	0.216	6	91.4891	0.058	10	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]N[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]N[6a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9027	0.176	4	90.9027	0.031	4	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.7888	0.000	1	91.7888	0.000	1	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9259	0.000	1	90.9259	0.000	1	91.6027	0.323	22	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br){1|Br<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){2|Br<1>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(S[5a]C[5a,6a])(Br){2|C<3>}	90.9031	0.000	1	90.9031	0.000	1	90.5507	0.248	2	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	90.1984	0.000	1	90.1984	0.000	1	90.5507	0.248	2	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6,6a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6,6a]Cl)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.7889	0.000	1	90.7889	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.0617	0.000	1	91.0617	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.7729	0.092	2	91.1361	0.368	7	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.8814	0.515	5	91.1361	0.368	7	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]C)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9769	0.000	1	90.9769	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.0228	0.000	1	91.0228	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9530	0.403	2	90.9267	0.122	6	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9135	0.386	4	90.9267	0.122	6	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	91.3668	0.000	1	91.3668	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Se<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|Se<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H){2|C<3>}	91.2958	0.000	1	91.2958	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9342	0.000	1	90.9342	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]Br)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.5513	0.067	2	90.5513	0.004	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.0137	0.000	1	91.0137	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.9762	0.085	2	90.9762	0.007	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	91.3163	0.000	1	91.3163	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	90.9141	0.441	9	90.9812	0.150	15	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	91.0820	0.297	6	90.9812	0.150	15	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|Fe<10>,2|C<3>,2|C<4>}	91.1319	0.171	3	91.3511	0.290	6	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	91.3358	0.000	1	91.3511	0.290	6	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|Fe<10>,2|C<3>,2|C<4>}	91.6874	1.010	2	91.3511	0.290	6	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H){1|N<2>,1|S<2>,2|C<3>}	91.4765	0.000	1	91.2870	0.055	4	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	91.2239	0.242	3	91.2870	0.055	4	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H){1|C<2>,2|C<3>,2|C<4>}	91.0633	0.000	1	91.3031	0.115	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H){4|C<3>}	91.5429	0.000	1	91.3031	0.115	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H){4|C<3>}	90.2203	0.989	2	90.2203	0.977	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.5061	0.000	1	91.1466	0.259	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.7870	0.000	1	91.1466	0.259	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	91.1820	0.000	1	91.1820	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Si)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Si)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	92.1482	0.000	1	92.1482	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6,6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6,6a]O)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.0964	0.000	1	90.0964	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a,6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a,6a]O)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.0358	0.000	1	90.0358	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.7634	0.000	1	90.7634	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]N)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]N)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.1324	0.000	1	90.1324	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.3041	0.490	5	90.3041	0.240	5	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]N)(S[5a]C[5a]){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	90.4919	0.227	2	90.4919	0.052	2	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|N<2>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	90.7702	0.000	1	90.7702	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.1724	0.000	1	91.1724	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	90.9679	0.000	1	90.9679	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.3997	0.000	1	91.3997	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]O[6a]O)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	90.6416	0.000	1	90.6416	0.000	1	90.9530	0.262	75	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I){1|Cl<1>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]Cl)(S[5a]C[5a]){1|C<3>,1|H<1>,1|I<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I){1|C<3>,1|N<2>}	89.8097	0.000	1	89.8097	0.000	1	89.8097	0.000	1	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	91.1288	0.000	1	91.1288	0.000	1	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	91.4615	0.399	6	91.4100	0.100	13	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	91.2975	0.186	6	91.4100	0.100	13	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	91.7755	0.000	1	91.4100	0.100	13	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]Fe)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|Fe<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Fe<4>,1|C<3>,1|O<1>,2|H<1>}	C[5a](N[5a]C[5a,6a]Fe)(S[5a]C[5a,6a])(O){2|C<3>}	90.6857	0.617	2	90.6857	0.381	2	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|O<1>,3|H<1>}	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	91.3456	0.169	2	91.4001	0.023	3	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	91.5093	0.000	1	91.4001	0.023	3	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	90.1550	0.000	1	90.1550	0.000	1	91.2593	0.204	20	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	90.4618	0.193	2	90.4618	0.037	2	90.4618	0.037	2	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.7010	0.178	2	91.7010	0.032	2	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.7940	0.303	5	91.7940	0.092	5	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[5a,6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	90.9131	0.047	2	90.9131	0.002	2	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	91.2077	0.180	4	91.2077	0.033	4	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]B[6a]C[5a])(S[5a]C[5a]){1|N<3>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	90.9737	0.000	1	90.9737	0.000	1	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.4283	0.000	1	91.4052	0.012	6	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|O<2>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.5684	0.000	1	91.4052	0.012	6	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	91.3586	0.087	4	91.4052	0.012	6	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	90.8569	0.000	1	90.8569	0.000	1	91.3948	0.131	21	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	S[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a]N[6a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|N<2>,1|N<3>}	89.8008	0.000	1	89.8008	0.000	1	89.8008	0.000	1	91.1442	0.335	206	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|N<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|C<4>,3|C<3>}	91.6749	0.000	1	91.6749	0.000	1	91.7796	1.214	10	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|H<1>,3|C<3>}	92.0521	0.000	1	92.0952	2.462	5	91.7796	1.214	10	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|O<2>,3|C<3>}	92.1059	1.811	4	92.0952	2.462	5	91.7796	1.214	10	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]O)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|H<1>,3|C<3>}	91.4112	0.102	4	91.4112	0.010	4	91.7796	1.214	10	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	88.6403	0.000	1	88.6403	0.000	1	88.7803	0.106	13	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	88.7310	0.211	4	88.7310	0.045	4	88.7803	0.106	13	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	88.9467	0.324	5	88.9467	0.105	5	88.7803	0.106	13	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	89.0857	0.000	1	88.6155	0.236	3	88.7803	0.106	13	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){4|C<3>}	88.3804	0.375	2	88.6155	0.236	3	88.7803	0.106	13	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	91.9015	0.000	1	91.9015	0.000	1	90.4540	1.159	5	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]N)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]N)(S[5a]C[5a]){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	90.5352	0.000	1	90.5352	0.000	1	90.4540	1.159	5	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,2|C<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC){2|C<3>}	91.0238	0.000	1	91.0238	0.000	1	90.4540	1.159	5	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN){2|C<3>}	89.4048	0.092	2	89.4048	0.008	2	90.4540	1.159	5	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO){2|C<3>}	91.1462	0.000	1	91.1462	0.000	1	91.1412	0.000	2	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(NC[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(NC[6a]){1|S<2>,3|C<3>}	91.1363	0.000	1	91.1363	0.000	1	91.1412	0.000	2	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(OC[6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(OC[6a]){4|C<3>}	90.2974	0.000	1	90.2974	0.000	1	90.2974	0.000	1	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC){2|C<3>}	91.5906	0.273	3	91.5906	0.074	3	91.3611	0.260	4	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){2|C<3>,2|S<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(S[5a]C[5a]){1|C<3>,1|H<1>,3|S<2>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SC){2|C<3>}	90.6726	0.000	1	90.6726	0.000	1	91.3611	0.260	4	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	88.6941	0.405	9	88.6941	0.164	9	88.6941	0.164	9	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	87.5992	0.000	1	87.6868	0.025	3	87.6868	0.025	3	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	87.8711	0.000	1	87.6868	0.025	3	87.6868	0.025	3	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,2|N<3>}	C[5a](N[5]C[5,6]C[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|O<1>,6|C<3>}	87.5902	0.000	1	87.6868	0.025	3	87.6868	0.025	3	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<2>,4|C<3>}	87.2931	0.000	1	87.2931	0.000	1	87.3037	0.005	3	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	N[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	87.3090	0.101	2	87.3090	0.010	2	87.3037	0.005	3	89.7090	2.655	50	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(CC[6a]H){1|H<1>,3|C<3>}	92.9031	0.243	3	92.9031	0.059	3	92.9031	0.059	3	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){3|H<1>,5|C<3>}	93.8926	0.057	4	93.8926	0.003	4	93.8926	0.003	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	90.6997	0.438	2	90.6997	0.192	2	90.9592	0.298	3	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	91.4782	0.000	1	91.4782	0.000	1	90.9592	0.298	3	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a,6a]C[6a,6a]2)(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	92.7358	0.000	1	92.7358	0.000	1	92.7358	0.000	1	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	91.1663	0.000	1	91.1663	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	91.0813	0.000	1	91.0813	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	90.7772	1.725	2	90.7772	2.976	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	89.4473	0.000	1	89.4473	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O){2|C<3>}	91.1337	0.008	2	91.1337	0.000	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCO){2|C<3>}	91.3307	0.000	1	91.3307	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	91.2773	0.000	1	91.2773	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	91.3763	0.442	5	91.3763	0.195	5	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCrO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCrO){2|C<3>}	90.6233	0.000	1	90.6233	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(COO){2|C<3>}	91.5984	0.000	1	91.5984	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CC[6a]O){1|Fe<10>,2|C<3>,2|C<4>}	91.6185	0.000	1	91.6185	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CC[6a]O){4|C<3>}	91.0849	0.000	1	91.0849	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CHO){4|C<3>}	90.7760	0.000	1	90.7760	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CNO){2|C<3>}	91.4865	0.269	2	91.4865	0.072	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(COO){2|C<3>}	91.7454	0.809	3	91.7454	0.654	3	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	91.3195	0.301	3	91.3195	0.091	3	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN){2|C<3>}	91.1145	0.165	5	91.1145	0.027	5	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	90.8317	0.000	1	90.8317	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	90.9646	0.308	3	90.9646	0.095	3	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	91.1207	0.000	1	91.1207	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCrO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCrO){2|C<3>}	91.3014	0.000	1	91.3014	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	90.6983	0.000	1	90.6983	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COW)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COW){2|C<3>}	91.5949	0.000	1	91.5949	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<1>,2|C<3>,2|N<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(COO){2|C<3>}	90.8206	0.000	1	90.8206	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCC){2|C<3>}	92.2273	0.000	1	92.2273	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCO){2|C<3>}	90.8870	0.224	3	90.8870	0.050	3	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5]O){2|C<3>}	90.9392	0.000	1	90.9392	0.000	1	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]S){2|C<3>}	91.5830	0.251	2	91.5830	0.063	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	91.2454	0.000	1	91.2706	0.001	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	91.2957	0.000	1	91.2706	0.001	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]P)(S[5a]C[5a,6a])(CC[5a]Ir)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]P)(S[5a]C[5a,6a])(CC[5a]Ir){2|C<3>}	91.3077	0.456	4	91.3077	0.208	4	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(CCN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|Pt<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pt<6>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(CCN){2|C<3>}	89.9648	0.111	2	89.9648	0.012	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	90.9291	0.202	2	90.9291	0.041	2	91.1425	0.311	58	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[5]C[5]2){2|C<4>,2|F<1>,3|C<3>}	90.8346	0.500	3	90.8346	0.250	3	91.0860	0.153	7	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[5]C[5]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[5]C[5]2){2|C<4>,2|F<1>,3|C<3>}	91.4086	0.109	2	91.4086	0.012	2	91.0860	0.153	7	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[5]C[5]S[5])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[5]C[5]S[5]){1|O<1>,4|C<3>}	91.1407	0.042	2	91.1407	0.002	2	91.0860	0.153	7	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	91.1392	0.000	1	91.1392	0.000	1	90.0605	0.200	18	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Ir<6>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	90.0050	0.359	11	89.9543	0.148	14	90.0605	0.200	18	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Ir<7>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Ir<7>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Ir)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	89.7686	0.503	3	89.9543	0.148	14	90.0605	0.200	18	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Pd)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Pd<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Pd)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	90.2814	0.223	2	90.2814	0.050	2	90.0605	0.200	18	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(C[6]C[6]N[6])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Pt<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Pt<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Pt)(S[5a]C[5a,6a])(C[6]C[6]N[6]){1|H<1>,4|C<3>}	90.0261	0.000	1	90.0261	0.000	1	90.0605	0.200	18	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	92.7947	0.338	2	92.7947	0.114	2	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	92.0683	0.000	1	92.0683	0.000	1	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	91.8091	0.000	2	91.8139	0.001	4	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.8538	0.000	1	91.8139	0.001	4	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.7834	0.000	1	91.8139	0.001	4	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	91.8041	0.000	1	91.6732	0.054	4	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|F<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	91.7772	0.091	2	91.6732	0.054	4	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	91.3344	0.000	1	91.6732	0.054	4	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.3812	0.000	1	91.3812	0.000	1	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	92.6664	0.000	1	92.6664	0.000	1	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.8970	0.000	1	91.8970	0.000	1	91.9679	0.226	14	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NCH){2|C<3>}	91.2113	0.000	1	91.2113	0.000	1	91.5065	0.119	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	91.7398	0.363	2	91.6049	0.120	3	91.5065	0.119	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NC[6a]H){2|C<3>}	91.3351	0.000	1	91.6049	0.120	3	91.5065	0.119	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO){2|C<3>}	91.2487	0.000	1	91.2487	0.000	1	91.2487	0.000	1	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[5,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[5,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	92.2969	0.000	1	92.2969	0.000	1	91.2540	0.499	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	91.0772	0.000	1	91.0772	0.000	1	91.2540	0.499	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	90.8210	0.061	2	90.8210	0.004	2	91.2540	0.499	4	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Br<1>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	92.0570	0.000	1	91.8528	0.083	5	91.8528	0.083	5	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6a]-3:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a]){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){3|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	91.8017	0.305	4	91.8528	0.083	5	91.8528	0.083	5	91.2619	0.844	122	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[4,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a]){1|Si<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	92.2927	0.190	2	92.2927	0.036	2	92.3594	0.055	4	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[4,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[4,6a]C[4,6a]2)(S[5a]C[5a]){1|Si<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	92.4261	0.333	2	92.4261	0.111	2	92.3594	0.055	4	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]B[6a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a,6a](C[5a,6a]B[6a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|B<3>,1|C<3>}	91.2782	0.144	4	91.2782	0.021	4	91.7598	0.095	22	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]B[6a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a,6a](C[5a,6a]B[6a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|B<3>,1|C<3>}	91.5628	0.141	2	91.5628	0.020	2	91.7598	0.095	22	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(S[5a]C[5a]){1|C<4>,1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	92.1188	0.177	4	92.1188	0.031	4	91.7598	0.095	22	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	91.7454	0.151	6	91.7454	0.023	6	91.7598	0.095	22	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[6a,6a]C[5a])(S[5a]C[5a]){1|B<3>,1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	91.9214	0.088	4	91.9214	0.008	4	91.7598	0.095	22	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]N[6a,6a]C[5a])(S[5a]C[5a]){1|B<3>,1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<3>}	91.9221	0.063	2	91.9221	0.004	2	91.7598	0.095	22	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	91.6275	0.220	2	91.9013	0.118	4	91.8298	0.071	7	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	92.1751	0.068	2	91.9013	0.118	4	91.8298	0.071	7	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	91.6719	0.000	1	91.6719	0.000	1	91.8298	0.071	7	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	91.8707	0.000	1	91.8707	0.000	1	91.8298	0.071	7	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	91.6606	0.000	1	91.6606	0.000	1	91.8298	0.071	7	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	92.1400	0.182	2	92.1400	0.033	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	91.9679	0.270	4	91.9558	0.055	5	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	91.9075	0.000	1	91.9558	0.055	5	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	91.7404	0.011	2	91.7404	0.000	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	91.7750	0.000	1	91.7750	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	91.7695	0.246	2	91.7695	0.060	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCo2C)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCo2C){2|C<3>}	91.5735	0.246	2	91.5735	0.061	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){2|C<3>}	92.4015	0.000	1	92.4015	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCCH){1|C<4>,3|C<3>}	91.9721	0.000	1	91.9721	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHH){1|C<4>,3|C<3>}	92.0491	0.431	2	92.0491	0.186	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO){1|C<4>,3|C<3>}	92.3092	0.000	1	92.3092	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CH3){1|C<4>,3|C<3>}	91.9265	0.248	4	92.1603	0.259	23	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CH3){1|C<4>,3|C<3>}	92.2095	0.540	19	92.1603	0.259	23	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3){1|N<2>,3|C<3>}	92.0324	0.498	2	92.0855	0.102	4	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3){1|S<2>,3|C<3>}	92.1386	0.220	2	92.0855	0.102	4	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN){2|C<3>}	91.5047	0.193	2	91.5047	0.037	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	90.9940	0.265	8	90.9940	0.070	8	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]C[6a]O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>}	91.3177	0.196	6	91.3177	0.038	6	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH){2|C<3>}	91.2115	0.000	1	91.2115	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH){2|C<3>}	92.0045	0.000	1	92.0045	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	91.7760	0.000	1	91.7760	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]P)(S[5a]C[5a,6a])(CC[5a]IrO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]P)(S[5a]C[5a,6a])(CC[5a]IrO){2|C<3>}	91.4207	0.355	12	91.4207	0.126	12	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(CH3){2|C<3>}	92.8998	0.000	1	92.8998	0.000	1	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]O)(S[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	91.3709	0.162	2	91.3709	0.026	2	91.7670	0.299	80	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[3]-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]B)(S[5a]C[5a,6a])(C[3]C[3]2H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3]){1|B<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]B)(S[5a]C[5a,6a])(C[3]C[3]2H){2|C<3>,4|H<1>}	91.0718	0.000	1	91.0718	0.000	1	91.3045	0.108	2	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[3]-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[3]C[3]2H)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3]){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[3]C[3]2H){1|Cl<1>,2|C<3>,3|H<1>}	91.5371	0.000	1	91.5371	0.000	1	91.3045	0.108	2	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PC[6]2B)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PC[6]2B){2|C<3>}	91.8278	0.231	2	91.8278	0.054	2	91.8278	0.054	2	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P[5]-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]P[5])(S[5a]C[5a,6a])(P[5]C[5]2O)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P[5]){1|H<1>,1|O<1>,1|P<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|P<3>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]P[5])(S[5a]C[5a,6a])(P[5]C[5]2O){2|C<3>,2|H<1>,6|C<4>}	91.7068	0.000	1	91.7068	0.000	1	91.7068	0.000	1	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,2|S<4>}	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(SCOO){2|C<3>}	91.3907	0.000	1	91.3907	0.000	1	91.3907	0.000	1	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]B[5])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]B[5])(S[5a]C[5a]){1|Si<4>,1|B<3>,1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	92.9265	0.193	2	92.9265	0.037	2	93.1112	0.067	4	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(S[5a]C[5a]){1|Si<4>,1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3){2|C<3>}	93.1764	0.000	1	93.1764	0.000	1	93.1112	0.067	4	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]C)(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	93.4153	0.000	1	93.4153	0.000	1	93.1112	0.067	4	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[3x6a])(C[5a,6a]C[6a,6a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	92.0246	0.155	14	92.0246	0.024	14	92.0310	0.045	25	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	92.1360	0.093	2	92.1360	0.009	2	92.0310	0.045	25	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|Cl<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CCHH){2|C<3>}	92.2628	0.298	2	92.2628	0.089	2	92.0310	0.045	25	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	91.7719	0.108	4	91.7719	0.012	4	92.0310	0.045	25	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	92.2446	0.381	2	92.2446	0.145	2	92.0310	0.045	25	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	92.0551	0.000	1	92.0551	0.000	1	92.0310	0.045	25	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[5a])(S[5a]C[5a]){1|Si<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	93.1700	0.135	2	93.1700	0.018	2	93.1651	0.009	3	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	C[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	S[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|Si<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	93.1555	0.000	1	93.1555	0.000	1	93.1651	0.009	3	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:C[5a]-3:	N[6a,6a]-3:C[5a,6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]C[5a]C)	C[5a,6a](N[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	S[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a,6a](N[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	90.9695	0.000	1	90.9695	0.000	1	90.9695	0.000	1	91.8774	0.287	152	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	91.5724	0.000	1	91.5724	0.000	1	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a,6a]){7|C<3>}	91.1651	0.067	4	91.1651	0.005	4	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Sn)(C[5a]C[5a]S[5a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|Sn<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Sn<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Sn)(C[5a]C[5a]S[5a])(S[5a]C[5a,6a]){4|C<3>}	90.7413	0.007	2	90.7413	0.000	2	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	91.6692	0.000	1	91.6692	0.000	1	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	89.7728	0.000	1	89.7728	0.000	1	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a]){1|N<2>,4|C<3>}	91.0046	0.205	4	91.1550	0.145	5	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a]){1|N<3>,4|C<3>}	91.7563	0.000	1	91.1550	0.145	5	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){4|C<3>}	90.5146	0.000	1	90.5146	0.000	1	91.0298	0.247	15	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]Ir)(C[6]C[6,6a]N[6])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|Ir<6>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]Ir)(C[6]C[6,6a]N[6])(S[5a]C[5a,6a]){5|C<3>}	90.7449	0.109	2	90.7449	0.012	2	90.7449	0.012	2	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	91.2735	0.000	1	91.2735	0.000	1	91.2735	0.000	1	91.0117	0.217	18	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	3:4:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5]-4:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]N[5]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]N[5]H)(S[5a]C[5a,6a]){1|O<2>,6|C<3>}	91.2488	0.000	1	91.2488	0.000	1	91.2488	0.000	1	91.2488	0.000	1	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	4:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5]-4:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,3|C<3>}	88.7395	0.000	1	88.5383	0.069	3	88.5383	0.069	3	88.5383	0.069	3	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	4:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5]-4:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,3|C<3>}	88.6344	0.000	1	88.5383	0.069	3	88.5383	0.069	3	88.5383	0.069	3	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	4:2:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5]-4:N[5a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]N[5]S[5]C)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,4|C<3>}	88.2409	0.000	1	88.5383	0.069	3	88.5383	0.069	3	88.5383	0.069	3	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	B[5a]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](B[5a]N[5a,6]C[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a]){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<4>,1|C<3>,3|H<1>}	C[5a](B[5a]N[5a,6]C[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|S<2>,6|C<3>}	92.7802	0.276	4	92.7802	0.076	4	92.7802	0.076	4	92.5376	0.352	5	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a,6a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[5a,6a]C)(S[5a]C[5a,6a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5]){2|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]H)(C[5a]C[5a,6a]C)(S[5a]C[5a,6a]){1|O<2>,5|C<3>}	91.5670	0.000	1	91.5670	0.000	1	91.5670	0.000	1	92.5376	0.352	5	90.2626	2.932	1053	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5,5a]	3:3:	3:2:3:	3:2:2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:S[5a]-2:S[5]-2:	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5])	S[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a]){1|S<2>,4|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,2|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(S[5]C[5]){1|S<1>,2|C<3>}	91.2974	0.103	2	91.2974	0.011	2	91.2974	0.011	2	91.2974	0.011	2	91.4242	0.330	6	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5,5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5a]-3:	C[5,5a]-3:C[5,6]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]C[5a])(S[5a]C[5,5a])(C[5a]C[5a]2)	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]2){1|B<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5,5a]C[5a])(S[5a]C[5,5a])(C[5a]C[5a]2){1|B<4>,1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5a]B[5])(C[5,6]N[5,6]C[6])(S[5a]C[5a]){2|Br<1>,1|H<1>,4|C<3>}	90.5693	0.000	1	90.5693	0.000	1	90.5693	0.000	1	91.5278	0.785	3	91.4242	0.330	6	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5,5a]	3:3:	3:2:3:	3:3:2:	C[5,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5,5a]-3:C[5]-3:S[5a]-2:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2)	C[5,5a](C[5,5a]C[5a]S[5])(C[5]C[6a]C[5])(S[5a]C[5a])	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a]){1|S<4>,5|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(C[6a]C[6a]2){1|S<4>,2|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5]C[6a]C[5])(S[5a]C[5a]){2|O<1>,5|C<3>}	92.0070	0.438	2	92.0070	0.192	2	92.0070	0.192	2	91.5278	0.785	3	91.4242	0.330	6	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5,5a]	3:3:	3:3:2:	3:2:3:	C[5,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H)	S[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]2){1|S<2>,1|S<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,1|S<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(S[5a]C[5a])(C[5]C[5]H){1|C<3>,2|H<1>,2|O<1>}	91.3670	0.000	1	91.3670	0.000	1	91.3670	0.000	1	91.3670	0.000	1	91.4242	0.330	6	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[5a]C[5a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|N<2>,3|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[5a]C[5a]2){1|H<1>,1|N<3>,2|C<3>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	87.5516	0.000	1	87.5516	0.000	1	87.5516	0.000	1	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6]C[6]2)	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6]){1|S<2>,3|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6]C[6]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	90.4161	0.000	1	90.4161	0.000	1	90.4161	0.000	1	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|F<1>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	88.1664	0.000	1	88.4050	0.074	13	88.4050	0.074	13	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	88.5637	0.137	3	88.4050	0.074	13	88.4050	0.074	13	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	88.3786	0.298	9	88.4050	0.074	13	88.4050	0.074	13	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]N[5a]){4|C<3>}	C[5a](N[5a]C[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(S[5a]C[5a]){3|C<3>}	88.3339	0.000	1	88.3339	0.000	1	88.3339	0.000	1	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	88.1296	0.000	1	87.7746	0.073	12	87.7746	0.073	12	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	88.0533	0.000	1	87.7746	0.073	12	87.7746	0.073	12	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	87.6666	0.123	3	87.7746	0.073	12	87.7746	0.073	12	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	87.7735	0.299	6	87.7746	0.073	12	87.7746	0.073	12	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	2:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,3|C<3>}	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	87.4712	0.000	1	87.7746	0.073	12	87.7746	0.073	12	88.1736	0.361	28	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:1:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{1|C<3>,3|H<1>}	90.0809	0.273	8	90.0809	0.075	8	90.0809	0.075	8	90.0809	0.075	8	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|H<1>,1|S<2>,2|N<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	87.9027	0.183	3	87.9128	0.106	6	87.8683	0.071	9	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	87.9229	0.480	3	87.9128	0.106	6	87.8683	0.071	9	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|C<3>,1|N<2>,2|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	87.7792	0.041	3	87.7792	0.002	3	87.8683	0.071	9	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){2|C<3>,2|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|S<2>}	86.7907	0.000	1	86.7907	0.000	1	86.9576	0.056	2	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]N[5a]){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){2|C<3>}	87.1245	0.000	1	87.1245	0.000	1	86.9576	0.056	2	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CN)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CN){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{2|C<2>,2|C<4>}	88.8877	0.172	4	88.8877	0.030	4	88.8877	0.030	4	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a]){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,5a])(S[5a]C[5a,5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>}	87.9083	0.000	1	87.9083	0.000	1	87.9083	0.000	1	88.0118	0.413	16	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{2|C<3>,2|C<4>}	89.6335	0.191	8	89.6335	0.036	8	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{2|C<3>,2|H<1>}	90.0438	0.114	11	90.0438	0.013	11	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{1|C<3>,3|H<1>}	90.4183	0.161	2	90.4183	0.026	2	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNW)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNW){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{1|C<3>,3|H<1>}	90.9582	0.142	2	90.9582	0.020	2	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{2|C<3>,2|H<1>}	90.5151	0.421	2	90.5151	0.177	2	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CPtO)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CPtO){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{1|C<3>,3|H<1>}	89.2948	0.837	2	89.2948	0.700	2	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a,5a]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO)	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2	S[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]2)(S[5a]C[5a])2{1|C<3>,3|H<1>}	90.1274	0.122	2	90.1274	0.015	2	90.0061	0.220	29	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	86.2839	2.354	2	86.2839	5.541	2	87.6769	8.592	3	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|N<2>,4|C<3>}	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){2|H<1>,2|N<2>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<3>}	90.4628	0.000	1	90.4628	0.000	1	87.6769	8.592	3	89.7878	1.229	32	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[5]C[5]S[5])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5]){1|S<2>,1|S<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[5]C[5]S[5]){1|H<1>,1|S<2>,2|O<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	90.8848	0.000	1	90.8848	0.000	1	90.8848	0.000	1	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){2|Br<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	91.5745	0.000	1	91.5745	0.000	1	91.3672	0.065	10	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a]){1|H<1>,5|C<3>}	91.0437	0.028	2	91.0437	0.001	2	91.3672	0.065	10	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(S[5a]C[5a]){5|C<3>}	91.4459	0.040	2	91.4459	0.002	2	91.3672	0.065	10	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,2|C<3>}	91.4633	0.140	3	91.5270	0.029	4	91.3672	0.065	10	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	91.7179	0.000	1	91.5270	0.029	4	91.3672	0.065	10	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:2:3:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	91.0106	0.000	1	91.0106	0.000	1	91.3672	0.065	10	91.3234	0.080	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a])	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a]){1|H<1>,3|C<3>}	90.0640	0.254	2	90.0640	0.064	2	90.0640	0.064	2	90.0640	0.064	2	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5])	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[5]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<4>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	91.7725	0.000	1	91.7725	0.000	1	91.7725	0.000	1	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]Br)(C[5a]C[5a]S[5a])(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){2|Br<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a,5a]Br)(C[5a]C[5a]S[5a])(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	90.7196	0.000	1	90.7196	0.000	1	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	91.2356	0.000	1	91.2356	0.000	1	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){2|C<3>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	90.9056	0.000	1	90.9056	0.000	1	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){2|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]C)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){3|C<3>}	92.1848	0.000	1	92.1848	0.000	1	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	91.0517	0.000	1	91.0517	0.000	1	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<4>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	91.5304	0.000	1	91.3401	0.072	2	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	91.1498	0.000	1	91.3401	0.072	2	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]2){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|B<4>,1|N<2>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	90.9140	0.000	1	90.9140	0.000	1	91.2114	0.215	8	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	S[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C[6a]){2|Br<1>,1|S<2>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]Br)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,2|C<3>}	91.4806	0.637	2	91.4806	0.406	2	91.4806	0.406	2	91.3114	0.226	11	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,5a]	3:3:	4:2:2:	3:2:2:	C[5a,5a]-3:C[5a]-3:	C[3x6]-4:N[5a]-2:S[5a]-2:	N[5a,5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[3x6]N[5a])	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a,5a])(S[5a]C[5a,5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[3x6]N[5a]){1|C<3>,1|N<2>,3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a,5a])(S[5a]C[5a,5a]){1|C<3>,1|N<2>,3|C<4>,6|H<1>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|C<4>}	87.8176	0.000	1	87.8176	0.000	1	87.8176	0.000	1	87.8176	0.000	1	89.4297	2.068	109	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6]	3:3:	2:2:3:	3:2:2:	C[5a,6]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:S[5a]-2:S[6]-2:	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[6,6a]N[5a])(S[5a]C[5a])(S[6]S[6])	S[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[6a]N[5a]){1|S<2>,3|C<3>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(S[5a]C[5a])(S[6]S[6]){3|C<3>}	88.9592	0.000	1	88.9592	0.000	1	88.9592	0.000	1	88.9592	0.000	1	89.5399	0.262	3	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6]	3:3:	2:2:3:	3:4:2:	C[5a,6]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	89.7335	0.000	1	89.8303	0.019	2	89.8303	0.019	2	89.8303	0.019	2	89.5399	0.262	3	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6]	3:3:	2:2:3:	3:4:2:	C[5a,6]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6]-3:C[6]-4:S[5a]-2:	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2)	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a])	S[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]O[6])(C[6]C[6a]C[6]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	89.9270	0.000	1	89.8303	0.019	2	89.8303	0.019	2	89.8303	0.019	2	89.5399	0.262	3	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5a,6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5a,6a])(S[5a]C[5a]){1|S<2>,3|C<3>}	88.7937	0.125	2	88.7937	0.016	2	88.6513	0.069	3	88.6429	0.046	4	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:N[6a]-2:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){2|C<3>,2|H<1>}	88.3665	0.000	1	88.3665	0.000	1	88.6513	0.069	3	88.6429	0.046	4	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:2:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	N[5a,6a]-3:N[6a]-2:S[5a]-2:	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a])	S[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a]){4|C<3>}	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a])(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	88.6179	0.000	1	88.6179	0.000	1	88.6179	0.000	1	88.6429	0.046	4	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<2>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.9894	0.000	1	89.0523	0.130	7	89.0523	0.130	7	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|N<2>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.4393	0.148	2	89.0523	0.130	7	89.0523	0.130	7	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|C<4>,1|O<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.6600	0.165	2	89.0523	0.130	7	89.0523	0.130	7	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.0891	0.345	2	89.0523	0.130	7	89.0523	0.130	7	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.8966	0.000	1	88.8966	0.000	1	88.8966	0.000	1	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a]){1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(S[5a]C[5a]){1|S<2>,4|C<3>}	88.6314	0.000	1	88.6314	0.000	1	88.6314	0.000	1	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.6338	0.007	2	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.9051	0.997	2	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.4882	0.000	1	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.9041	0.000	1	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.8030	0.212	4	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	89.1041	0.000	1	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.3380	0.328	58	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|S<2>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.5790	0.000	1	89.2995	0.133	70	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	89.0429	0.000	1	88.8604	0.067	2	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	88.6778	0.000	1	88.8604	0.067	2	89.2874	0.136	72	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	88.2675	0.000	1	88.2133	0.006	2	88.2133	0.006	2	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5]){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[5]C[5]2){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	88.1592	0.000	1	88.2133	0.006	2	88.2133	0.006	2	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]N[6])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6]){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(N[6]C[6]N[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	88.0489	0.927	2	88.0489	0.859	2	88.0489	0.859	2	89.2013	0.202	85	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	2:2:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6]-4:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6]){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(C[6]C[6]2H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	89.1948	0.000	1	89.1948	0.000	1	89.1948	0.000	1	89.1948	0.000	1	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.5275	0.000	1	89.5275	0.000	1	89.0393	0.218	4	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.1166	0.000	1	89.1166	0.000	1	89.0393	0.218	4	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.1097	0.000	1	89.1097	0.000	1	89.0393	0.218	4	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6]N[5a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	88.4033	0.000	1	88.4033	0.000	1	89.0393	0.218	4	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6,6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[6a]C[6,6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.6480	0.000	1	89.6480	0.000	1	89.4648	0.055	3	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.2019	0.000	1	89.2019	0.000	1	89.4648	0.055	3	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	89.5444	0.000	1	89.5444	0.000	1	89.4648	0.055	3	89.2216	0.179	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[5a]C[5a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[5a]C[5a]2){1|S<2>,2|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.0163	0.045	2	92.0163	0.002	2	92.0163	0.002	2	91.3343	0.658	6	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	91.6709	0.000	1	91.6709	0.000	1	90.8028	0.729	3	91.3343	0.658	6	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]O[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]O[6]){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	89.9646	0.000	1	89.9646	0.000	1	90.8028	0.729	3	91.3343	0.658	6	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]S[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|N<2>,1|S<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]S[6]){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	90.7730	0.000	1	90.7730	0.000	1	90.8028	0.729	3	91.3343	0.658	6	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){7|C<3>}	91.5645	0.000	1	91.5645	0.000	1	91.5645	0.000	1	91.3343	0.658	6	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a]){1|H<1>,1|S<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.7891	0.468	2	91.7891	0.219	2	91.5958	0.067	6	91.5192	0.097	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a,6a]){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.5033	0.000	1	91.5033	0.000	1	91.5958	0.067	6	91.5192	0.097	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a,6a]){1|C<4>,1|S<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.5002	0.063	2	91.5002	0.004	2	91.5958	0.067	6	91.5192	0.097	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	91.4932	0.000	1	91.4932	0.000	1	91.5958	0.067	6	91.5192	0.097	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	3:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a]){2|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	91.0596	0.000	1	91.0596	0.000	1	91.0596	0.000	1	91.5192	0.097	7	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	4:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|N<2>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	87.6202	1.344	2	88.6745	2.318	4	88.6745	2.318	4	88.6745	2.318	4	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	4:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a](C[5]C[5a]N[5]S[5])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	89.7287	0.838	2	88.6745	2.318	4	88.6745	2.318	4	88.6745	2.318	4	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	4:3:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	91.2705	0.000	1	91.2705	0.000	1	91.2705	0.000	1	91.2705	0.000	1	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	6:2:2:	3:3:2:	C[5a]-3:C[5a,6a]-3:	B[5x3,5x5,20x6]-6:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]B[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a]B[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,2|C<3>,5|B<6>}	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>,2|C<6>,3|B<6>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|B<6>,1|C<3>,2|H<1>}	89.7484	0.011	2	89.7484	0.000	2	89.7484	0.000	2	89.2859	0.642	3	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	6:2:2:	3:3:2:	C[5a]-3:C[5a,6a]-3:	C[5x3,5x5,20x6]-6:N[5a]-2:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5a]C[5a,6a])(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a])	S[5a](C[5a]C[5x3,5x5,20x6]N[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(N[5a]C[5a,6a])(S[5a]C[5a,6a]){2|C<3>,5|B<6>,5|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(S[5a]C[5a]){1|C<3>,1|C<6>,2|H<1>}	88.3610	0.000	1	88.3610	0.000	1	88.3610	0.000	1	89.2859	0.642	3	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a,6a]	3:3:	6:3:2:	3:3:2:	C[5a]-3:C[5a,6a]-3:	B[5x3,5x5,20x6]-6:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a])	S[5a](C[5a]B[5x3,5x5,20x6]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|C<6>,2|C<3>,2|H<1>,4|B<6>}	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|C<6>,2|C<3>,4|B<6>,5|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]H)(S[5a]C[5a]){1|B<6>,2|C<3>,2|H<1>}	92.1487	0.274	4	92.1487	0.075	4	92.1487	0.075	4	92.1487	0.075	4	89.5204	1.028	122	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|Cl<1>}	88.0880	0.000	1	88.0880	0.000	1	88.0880	0.000	1	88.8406	0.422	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|H<1>}	89.3053	0.485	2	89.3053	0.235	2	89.3053	0.235	2	88.8406	0.422	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:I-1:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I)	C[5a](N[5a]C[5a])(S[5a]C[5a])(I)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]I){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(I){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I){1|I<1>}	88.6639	0.000	1	88.6639	0.000	1	88.6639	0.000	1	88.8406	0.422	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCH){1|H<1>}	89.3108	0.083	3	89.3108	0.007	3	89.1833	0.069	6	89.1833	0.069	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CHO){1|H<1>}	88.7029	0.000	1	88.7029	0.000	1	89.1833	0.069	6	89.1833	0.069	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CNO){1|H<1>}	89.3874	0.000	1	89.3874	0.000	1	89.1833	0.069	6	89.1833	0.069	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	89.0773	0.000	1	89.0773	0.000	1	89.1833	0.069	6	89.1833	0.069	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|Cl<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN){1|Cl<1>}	89.1344	0.000	1	89.1344	0.000	1	88.6751	0.106	7	88.6751	0.106	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH){1|Cl<1>}	89.1178	0.000	1	89.1178	0.000	1	88.6751	0.106	7	88.6751	0.106	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	88.5285	0.123	4	88.5285	0.015	4	88.6751	0.106	7	88.6751	0.106	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS){1|Cl<1>}	88.3592	0.000	1	88.3592	0.000	1	88.6751	0.106	7	88.6751	0.106	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<2>}	86.0644	0.000	1	86.0644	0.000	1	86.0644	0.000	1	87.3537	1.635	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:O-2:	N[5a]-2:S[5a]-2:S-1:	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|S<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|O<2>}	89.0050	0.000	1	89.0050	0.000	1	89.0050	0.000	1	87.3537	1.635	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|S<2>}	86.6447	0.000	1	86.6447	0.000	1	86.3313	0.196	2	87.3537	1.635	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|S<2>}	86.0179	0.000	1	86.0179	0.000	1	86.3313	0.196	2	87.3537	1.635	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:S-1:	S[5a](C[5a]N[5a]S)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]S)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|S<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|S<2>}	88.1951	0.285	2	88.1951	0.081	2	88.1951	0.081	2	87.3537	1.635	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-2:	N[5a]-2:S[5a]-2:C-2:	S[5a](C[5a]N[5a]C)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC)	S[5a](C[5a]N[5a]C)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC){1|C<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC){1|C<2>}	86.6551	0.000	1	86.6551	0.000	1	86.6551	0.000	1	86.3239	0.494	21	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	N[5a]-2:S[5a]-2:C-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[5]){1|C<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN){1|N<2>}	86.3666	0.000	1	86.3666	0.000	1	86.3666	0.000	1	86.3239	0.494	21	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<2>}	85.9188	0.000	1	85.9188	0.000	1	85.7445	0.040	3	86.3239	0.494	21	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<2>}	85.6573	0.183	2	85.6573	0.034	2	85.7445	0.040	3	86.3239	0.494	21	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]S)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]S)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|S<2>}	86.4518	0.762	15	86.4518	0.581	15	86.4092	0.571	16	86.3239	0.494	21	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]S)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP)	S[5a](C[5a]N[5a]S)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SP){1|S<2>}	85.7706	0.000	1	85.7706	0.000	1	86.4092	0.571	16	86.3239	0.494	21	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	2:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6a]){1|C<4>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>}	86.7630	0.731	4	86.7630	0.535	4	86.7630	0.535	4	86.7630	0.535	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	89.4256	0.866	4	89.4256	0.751	4	88.8153	0.771	9	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	88.6078	0.000	1	88.6078	0.000	1	88.8153	0.771	9	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	89.1330	0.000	1	89.1330	0.000	1	88.8153	0.771	9	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	87.9650	0.235	3	87.9650	0.055	3	88.8153	0.771	9	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|H<1>,1|O<1>}	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<2>}	88.6652	0.000	1	88.6652	0.000	1	88.6652	0.000	1	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:O-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)2{1|C<4>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<4>,1|O<1>}	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|O<2>}	88.1388	0.124	2	88.1388	0.015	2	87.9928	0.095	5	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:O-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]O)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)2{1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|H<1>,1|O<1>}	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|O<2>}	87.8954	0.384	3	87.8954	0.147	3	87.9928	0.095	5	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<2>}	89.3802	0.072	2	89.3802	0.005	2	89.3802	0.005	2	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>,1|O<1>}	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	89.5437	0.000	1	89.2073	0.273	5	89.2073	0.273	5	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]O)(C[5a]N[5a]S){1|C<4>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>,1|O<1>}	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	89.1231	0.563	4	89.2073	0.273	5	89.2073	0.273	5	88.7620	0.590	22	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<2>}	87.7672	0.173	2	87.7672	0.030	2	87.7672	0.030	2	87.7672	0.030	2	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|H<1>,1|P<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<2>}	90.1198	0.000	1	90.1198	0.000	1	90.1198	0.000	1	89.2634	0.575	3	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CCO){1|S<2>}	88.8353	0.223	2	88.8353	0.050	2	88.8353	0.050	2	89.2634	0.575	3	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<2>}	89.9387	0.322	10	89.9387	0.104	10	89.7778	0.227	12	89.7778	0.227	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<2>}	88.9733	0.122	2	88.9733	0.015	2	89.7778	0.227	12	89.7778	0.227	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<3>}	86.3352	0.000	1	86.3352	0.000	1	86.3678	0.207	13	86.4590	0.308	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<3>}	86.0481	0.320	7	86.0481	0.103	7	86.3678	0.207	13	86.4590	0.308	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(H){1|N<3>}	86.8218	0.177	5	86.8218	0.031	5	86.3678	0.207	13	86.4590	0.308	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:S-1:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(S)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(S){1|N<3>}	87.6451	0.000	1	87.6451	0.000	1	87.6451	0.000	1	86.4590	0.308	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|N<3>}	86.6564	0.000	1	86.6564	0.000	1	86.6564	0.000	1	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:O-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|O<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|N<3>}	85.0429	0.000	1	85.0429	0.000	1	85.0429	0.000	1	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	85.9561	0.133	2	85.9561	0.018	2	86.4817	0.245	8	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	86.8209	0.197	5	86.8209	0.039	5	86.4817	0.245	8	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|N<3>}	85.8366	0.000	1	85.8366	0.000	1	86.4817	0.245	8	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[6]C[6]2)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[6])(C[5a]N[5a]N){2|C<4>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[6]C[6]2){1|N<2>,2|C<4>,4|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|N<3>}	86.2252	0.000	1	86.2252	0.000	1	86.2252	0.000	1	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:P-3:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|P<3>}	87.7390	0.000	1	87.7390	0.000	1	87.7390	0.000	1	86.4597	0.496	12	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	86.5439	0.340	2	86.5439	0.115	2	86.5439	0.115	2	86.2747	0.291	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6]-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	86.4994	0.242	2	86.4994	0.058	2	86.4994	0.058	2	86.2747	0.291	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]N)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|N<3>}	86.0772	0.654	5	86.0772	0.428	5	86.0772	0.428	5	86.2747	0.291	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	2:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	87.1036	0.000	1	87.1036	0.000	1	87.1036	0.000	1	87.1036	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	88.9353	0.000	1	88.9353	0.000	1	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	88.2856	0.000	1	88.2856	0.000	1	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.6046	0.056	3	89.6046	0.003	3	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Br<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H){1|C<3>}	88.9045	0.000	1	88.9045	0.000	1	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	88.9594	0.252	5	88.9594	0.063	5	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]Sn)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|Br<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]Sn){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H){1|C<3>}	90.3400	0.000	1	90.3400	0.000	1	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCrO)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCrO){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	89.0556	0.000	1	89.0556	0.000	1	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	88.7338	0.000	1	88.7338	0.000	1	89.1333	0.270	14	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO){1|C<3>,1|O<1>}	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O){3|C<3>}	88.7289	0.260	2	88.7289	0.067	2	88.7289	0.067	2	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[5]C[5]2){2|C<3>,4|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.5486	0.033	2	89.5486	0.001	2	89.5486	0.001	2	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	89.4489	0.000	1	89.4489	0.000	1	89.4489	0.000	1	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|N<3>}	85.6902	0.000	1	85.6902	0.000	1	86.6855	1.981	2	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|N<3>}	87.6807	0.000	1	87.6807	0.000	1	86.6855	1.981	2	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Cl<1>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl){1|N<3>}	87.4306	0.000	1	87.4306	0.000	1	87.4306	0.000	1	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	88.5597	0.204	2	88.0699	0.096	9	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	87.9299	0.134	7	88.0699	0.096	9	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	88.6976	0.496	34	88.6976	0.246	34	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCN){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	88.3563	0.046	2	88.3563	0.002	2	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	88.0468	0.000	1	88.0468	0.000	1	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5]H){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	88.9555	0.000	1	88.9555	0.000	1	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|O<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<3>}	88.6853	0.027	2	88.6853	0.001	2	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	88.7913	0.118	2	88.7913	0.014	2	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	88.9120	0.034	2	88.9120	0.001	2	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	89.0203	0.348	5	89.1738	0.303	10	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	89.3273	0.709	5	89.1738	0.303	10	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	89.0474	0.235	4	89.0474	0.055	4	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	88.0083	0.000	1	88.0083	0.000	1	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	87.9016	0.292	3	87.9016	0.085	3	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHP){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	89.0181	0.000	1	89.0181	0.000	1	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHS){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	90.8138	0.000	1	90.8138	0.000	1	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NPtC)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NPtC){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	88.3158	0.000	1	88.3158	0.000	1	88.6841	0.359	74	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]O){1|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|H<1>,1|O<1>}	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<3>}	88.6361	0.134	3	88.6361	0.018	3	88.6361	0.018	3	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]Br){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|Br<1>,1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<3>,2|C<3>}	86.9363	0.166	2	86.9363	0.028	2	86.9363	0.028	2	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|H<1>,2|O<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	87.8958	0.100	3	87.8958	0.010	3	87.9761	0.033	4	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	88.2170	0.000	1	88.2170	0.000	1	87.9761	0.033	4	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	87.9937	0.000	1	87.9937	0.000	1	87.9937	0.000	1	88.6507	0.522	106	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|H<1>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){1|N<2>,2|C<4>,5|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN){1|N<3>}	87.3324	0.102	2	87.3324	0.010	2	87.3324	0.010	2	86.5286	0.804	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	86.4552	0.000	1	86.0580	0.045	8	86.0580	0.045	8	86.5286	0.804	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	86.0013	0.150	7	86.0580	0.045	8	86.0580	0.045	8	86.5286	0.804	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|H<1>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<2>,2|C<4>,5|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW){1|N<3>}	88.6854	0.000	1	88.6854	0.000	1	88.6854	0.000	1	86.5286	0.804	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	88.4923	0.148	3	88.4923	0.022	3	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	88.1018	0.250	2	88.1018	0.062	2	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	88.6497	0.086	4	88.6497	0.007	4	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]O){1|N<3>}	88.9991	0.282	3	88.9991	0.079	3	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	88.1333	0.000	1	88.1333	0.000	1	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>}	88.6225	0.012	2	88.6225	0.000	2	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	88.7646	0.163	4	88.7646	0.027	4	88.6165	0.095	19	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	86.5583	0.378	8	86.5583	0.143	8	86.6659	0.230	9	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	87.5272	0.000	1	87.5272	0.000	1	86.6659	0.230	9	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<4>,1|P<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2){1|N<3>}	89.1405	0.168	4	89.1405	0.028	4	89.2680	0.102	5	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|P<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<3>}	89.7779	0.000	1	89.7779	0.000	1	89.2680	0.102	5	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|H<1>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW){1|N<3>}	88.7422	0.000	1	88.7422	0.000	1	88.7422	0.000	1	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](S[5a]C[5a])2(C[5]S[5]2)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<4>,2|S<2>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|C<4>,3|C<3>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHH){1|C<3>}	95.7819	0.172	2	95.7819	0.030	2	95.7819	0.030	2	88.6209	4.087	36	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|Br<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO){1|N<3>}	88.5466	0.000	1	88.5466	0.000	1	89.2839	0.294	33	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	89.1320	0.306	24	89.1320	0.094	24	89.2839	0.294	33	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	89.1376	0.160	2	89.1376	0.026	2	89.2839	0.294	33	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3){1|N<3>}	89.4060	0.303	2	89.4060	0.092	2	89.2839	0.294	33	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	89.6933	0.000	1	89.6933	0.000	1	89.2839	0.294	33	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	90.6240	0.456	3	90.6240	0.208	3	89.2839	0.294	33	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	88.2636	0.000	1	88.2636	0.000	1	88.2636	0.000	1	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[5]C[5]2){2|C<3>,2|C<4>,2|O<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<3>}	88.7618	0.000	1	88.7618	0.000	1	88.7618	0.000	1	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|C<3>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<3>,3|C<4>,4|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|N<3>,2|C<3>}	89.9859	0.000	1	89.9859	0.000	1	89.6362	0.245	2	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){1|C<4>,1|H<1>,2|C<3>,2|O<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	89.2864	0.000	1	89.2864	0.000	1	89.6362	0.245	2	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:P-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]P)	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[5a]2)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]P){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[5a]2){2|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3){1|P<3>}	89.9591	0.104	3	89.9591	0.011	3	89.9591	0.011	3	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	S[5a]-2:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)	C[5a](S[5a]C[5a])2(C[5]S[5]2)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C){1|C<3>,2|S<2>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|C<4>,3|C<3>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3){1|C<3>}	95.8936	0.079	2	95.8936	0.006	2	95.8936	0.006	2	89.6269	2.318	42	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|C<4>}	87.1492	0.000	1	87.1492	0.000	1	87.2567	0.622	7	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NN){1|C<4>}	86.2602	0.310	2	86.2602	0.096	2	87.2567	0.622	7	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NH){1|C<4>}	87.3476	0.000	1	87.3476	0.000	1	87.2567	0.622	7	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NS){1|C<4>}	87.9265	0.378	3	87.9265	0.143	3	87.2567	0.622	7	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:O-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|O<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<4>}	85.6450	0.000	1	85.6450	0.000	1	85.6450	0.000	1	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	86.9673	0.568	12	86.9673	0.323	12	86.8863	0.271	16	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SS){1|C<4>}	86.7311	0.000	1	86.7311	0.000	1	86.8863	0.271	16	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SSn)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SSn){1|C<4>}	86.9649	0.000	1	86.9649	0.000	1	86.8863	0.271	16	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH){1|S<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<4>}	86.4387	0.028	2	86.4387	0.001	2	86.8863	0.271	16	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SClOO){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	85.0579	0.000	1	85.0579	0.000	1	85.2913	0.109	2	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|S<4>}	85.5247	0.000	1	85.5247	0.000	1	85.2913	0.109	2	86.8156	0.615	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	86.5433	0.000	1	86.5433	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	87.1574	0.000	1	87.1574	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHN){1|C<4>}	88.1250	0.000	1	88.1250	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[5a]HH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[5a]HH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	86.9362	0.000	1	86.9362	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[6a]HH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	87.3627	0.000	1	87.3627	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CF3)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CF3){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	86.2970	0.000	1	86.2970	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<4>}	86.7196	0.153	2	86.7196	0.023	2	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	86.5630	0.000	1	86.5630	0.000	1	86.9360	0.308	9	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:P-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2N)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]P)	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2N){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|P<4>}	86.4261	0.000	1	86.4261	0.000	1	86.4261	0.000	1	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCC){1|S<4>}	85.1071	0.000	1	85.1071	0.000	1	85.4178	0.130	34	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|S<4>}	85.3958	0.318	32	85.3958	0.101	32	85.4178	0.130	34	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO)	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]N[5a]N)(C[5a]N[5a]S)	C[5a](N[5a]N[5a])(S[5a]C[5a])(SNOO){1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|S<4>}	86.4331	0.000	1	86.4331	0.000	1	85.4178	0.130	34	85.7512	0.549	44	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	2:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]N[5a]C)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]N[5a]C)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|C<4>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|C<4>}	88.0905	0.000	1	88.0905	0.000	1	88.0905	0.000	1	88.0905	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	89.7377	0.337	34	89.7377	0.114	34	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[5a]HH)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[5a]HH){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	89.0702	0.000	1	89.0702	0.000	1	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	89.9320	0.000	1	89.9320	0.000	1	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]HH)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]HH){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	90.2990	0.000	1	90.2990	0.000	1	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CF3)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CF3){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	88.2110	0.000	1	88.2110	0.000	1	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	89.7806	0.357	5	89.7806	0.127	5	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	91.1784	0.000	1	91.1784	0.000	1	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	89.2450	0.417	2	89.2450	0.174	2	89.7210	0.225	46	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:N-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH3)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH3){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<4>}	90.7443	0.386	2	90.7443	0.149	2	90.7443	0.149	2	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:P-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]P)	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[6a]2O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]P){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(PC[6a]2O){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|P<4>}	89.4888	0.000	1	89.4888	0.000	1	89.4888	0.000	1	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[5a]OO){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<4>}	88.2045	0.082	2	88.2045	0.007	2	88.3942	0.111	3	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:S-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC[6a]OO){2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<4>}	88.7735	0.000	1	88.7735	0.000	1	88.3942	0.111	3	89.6794	0.350	52	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<4>}	90.2936	0.062	2	90.2936	0.004	2	89.9371	0.166	5	89.6294	0.701	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	89.4233	0.000	1	89.4233	0.000	1	89.9371	0.166	5	89.6294	0.701	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|O<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CNO){1|C<4>}	89.8374	0.351	2	89.8374	0.123	2	89.9371	0.166	5	89.6294	0.701	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]N)(C[5a]N[5a]C){1|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NOO){1|C<4>}	88.0909	0.000	1	88.0909	0.000	1	88.0909	0.000	1	89.6294	0.701	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	2:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-2:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a]C[5a]S)(C[5a]N[5a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]C){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SN[5]OO){1|C<4>}	89.0002	0.000	1	89.0002	0.000	1	89.0002	0.000	1	89.0002	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:Br-1:	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|Br<1>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	88.4100	0.000	1	88.4100	0.000	1	88.4100	0.000	1	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	89.4446	0.000	1	89.4446	0.000	1	89.1027	0.057	4	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|H<1>,2|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	88.9887	0.085	3	88.9887	0.007	3	89.1027	0.057	4	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](C[5a]C[5a]S[5a])(S[5a]C[5a])(H)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|O<1>,1|S<2>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	93.0424	0.000	1	93.0424	0.000	1	95.8616	1.221	9	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|O<1>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	95.8402	0.221	2	96.0584	0.167	3	95.8616	1.221	9	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|O<1>,2|C<3>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	96.4947	0.000	1	96.0584	0.167	3	95.8616	1.221	9	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H){1|O<1>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	96.1264	0.253	3	96.1264	0.064	3	95.8616	1.221	9	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(H)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]H)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|O<1>,1|S<2>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	96.5787	0.005	2	96.5787	0.000	2	95.8616	1.221	9	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:I-1:	N[5a]-2:S[5a]-2:Br-1:	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]I)	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]I){1|I<1>}	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I){1|Br<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){2|I<1>}	88.5165	0.000	1	88.5165	0.000	1	88.5165	0.000	1	93.0728	13.248	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH)	S[5a](C[5a]C[5a]Br)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NH){1|Br<1>,1|C<3>}	88.2847	0.000	1	88.2847	0.000	1	88.2847	0.000	1	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	88.9024	0.172	4	88.9024	0.030	4	89.1648	0.223	16	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|H<1>}	89.5760	0.142	3	89.5760	0.020	3	89.1648	0.223	16	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|H<1>}	88.5836	0.179	4	88.5836	0.032	4	89.1648	0.223	16	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NS){2|H<1>}	89.5930	0.136	5	89.5930	0.018	5	89.1648	0.223	16	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	88.6562	0.000	1	88.6562	0.000	1	88.8091	0.018	3	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|H<1>}	88.8855	0.027	2	88.8855	0.001	2	88.8091	0.018	3	89.0674	0.229	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|B<4>}	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H){1|N<3>,1|N<4>,2|O<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|B<4>,1|H<1>}	87.9381	0.241	2	87.9381	0.058	2	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	89.1360	0.922	4	89.1360	0.851	4	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	88.2317	0.000	1	88.2317	0.000	1	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	87.8078	0.000	1	87.8078	0.000	1	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|H<1>}	88.2192	0.360	12	88.2192	0.129	12	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	89.1556	0.158	2	88.7787	0.068	11	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	88.6950	0.198	9	88.7787	0.068	11	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<3>,1|H<1>}	88.1277	0.214	16	88.1277	0.046	16	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	88.4494	0.083	2	88.4494	0.007	2	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	88.6165	0.073	2	88.6165	0.005	2	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHN){1|C<4>,1|H<1>}	88.2778	0.187	3	88.2778	0.035	3	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	89.1184	0.183	2	89.1184	0.033	2	88.4090	0.233	56	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:I-1:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]I)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|I<1>}	87.6358	0.004	2	87.6358	0.000	2	87.6358	0.000	2	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:O-1:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O){1|C<3>,2|S<2>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	96.6556	1.276	19	96.6670	1.473	21	96.6670	1.473	21	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:O-1:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){1|C<3>,2|S<2>}	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O){2|Se<2>,1|C<3>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	96.7758	0.365	2	96.6670	1.473	21	96.6670	1.473	21	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:O-1:	N[5a]-2:S[5a]-2:C-3:	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O)	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O)	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO)	S[5a](C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O){1|N<2>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCO){1|C<3>,1|O<1>}	88.7342	0.000	1	88.7342	0.000	1	88.7342	0.000	1	90.5614	13.988	80	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	89.6890	0.000	1	89.6890	0.000	1	89.6890	0.000	1	89.6890	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5,5a]Br)2	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br)	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5a]Br)2{2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	93.1376	0.000	1	93.1376	0.000	1	92.1799	1.835	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:Br-1:	C[5,5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5,5a]Br)2	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br)	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5a]Br)2{2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	91.2221	0.000	1	91.2221	0.000	1	92.1799	1.835	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2{2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	92.1164	0.430	2	92.1164	0.185	2	93.4102	0.857	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]H)2	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2{2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	93.0460	0.000	1	93.0460	0.000	1	93.4102	0.857	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]H)2	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H)	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2{2|N<3>}	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	94.6635	0.000	1	94.6635	0.000	1	93.4102	0.857	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]H)2	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2{2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	93.3801	0.503	9	93.5800	0.624	10	93.4102	0.857	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]H)2	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)2{2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|S<2>}	95.3790	0.000	1	93.5800	0.624	10	93.4102	0.857	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:I-1:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]H)(C[5a]C[5,5a]I)	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I)	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]H)(C[5a]C[5,5a]I){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I){1|H<1>,1|S<1>,3|C<3>}	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H){1|I<1>,1|P<4>,2|C<3>}	92.4360	0.053	2	92.4360	0.003	2	92.4360	0.003	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,5a]H)2	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,5a]H)2{1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|H<1>,2|C<3>}	92.4119	0.000	1	92.4119	0.000	1	92.9107	0.498	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,5a]H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,5a]H)2{2|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|B<3>,1|H<1>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|B<3>,1|H<1>,1|S<2>}	93.4095	0.000	1	93.4095	0.000	1	92.9107	0.498	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]Br)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|O<2>}	90.4782	0.364	7	90.4782	0.132	7	90.2972	0.258	9	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]Br)2	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)2{2|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|S<2>}	89.3185	0.000	1	89.6636	0.238	2	90.2972	0.258	9	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Br-1:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]Br)2	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)2{2|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>,1|S<2>}	90.0087	0.000	1	89.6636	0.238	2	90.2972	0.258	9	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Cl-1:	C[5a,6]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a,6]Cl)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Cl)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a,6]Cl)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>,1|O<2>}	90.5739	0.000	1	90.5739	0.000	1	90.5739	0.000	1	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]H)2	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2{2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	91.7396	0.000	1	91.7396	0.000	1	92.5745	0.198	13	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>}	92.8766	0.187	7	92.7927	0.091	9	92.5745	0.198	13	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<4>,1|H<1>,1|O<2>}	92.4992	0.545	2	92.7927	0.091	9	92.5745	0.198	13	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]H)2	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]H)2{2|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	92.1981	0.222	3	92.1981	0.049	3	92.5745	0.198	13	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]I)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]I)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|I<1>,1|O<2>}	91.4138	0.000	1	91.4138	0.000	1	91.4138	0.000	1	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:Br-1:	C[5a,6a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6a]Br)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br)	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6a]Br)2{2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(Br){1|Br<1>,1|C<3>,1|N<2>}	91.8408	0.000	1	91.8408	0.000	1	91.8408	0.000	1	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	92.4332	0.233	12	92.4332	0.054	12	93.3906	3.808	19	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	92.3959	0.000	1	92.3959	0.000	1	93.3906	3.808	19	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	98.6046	0.000	2	98.6046	0.000	2	93.3906	3.808	19	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2{1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	93.4632	0.000	1	93.4632	0.000	1	93.3906	3.808	19	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]H)2{2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>}	94.0519	0.363	3	94.0519	0.132	3	93.3906	3.808	19	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	90.2232	0.313	2	90.2232	0.098	2	90.2749	0.223	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)2	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(Br){1|Br<1>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<4>}	89.8808	0.037	2	89.8808	0.001	2	90.2749	0.223	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(Br){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	89.9255	0.000	1	89.9255	0.000	1	90.2749	0.223	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(Br){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	90.2703	0.259	6	90.2703	0.067	6	90.2749	0.223	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2{2|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br){1|Br<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(Br){1|Br<1>,1|N<3>}	91.6460	0.000	1	91.6460	0.000	1	90.2749	0.223	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)2	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)2{2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br){1|Br<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Br){1|Br<1>,1|S<2>}	90.2236	0.373	2	90.2236	0.139	2	90.2749	0.223	14	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Cl)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Cl){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Br){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Br<1>,1|C<3>}	89.9124	0.251	2	89.9124	0.063	2	89.9124	0.063	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Cl)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	89.6462	0.055	4	89.6462	0.003	4	90.0767	0.104	17	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	90.1903	0.224	11	90.1903	0.050	11	90.0767	0.104	17	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(Cl)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(Cl){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	90.0336	0.000	1	90.0336	0.000	1	90.0767	0.104	17	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)2	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)2{2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl){1|Cl<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(Cl){1|Cl<1>,1|S<2>}	90.5919	0.000	1	90.5919	0.000	1	90.0767	0.104	17	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.7013	0.080	2	90.7013	0.006	2	90.3092	0.291	4	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Cl){2|H<1>}	89.9170	0.503	2	89.9170	0.253	2	90.3092	0.291	4	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	91.6696	0.000	1	91.6696	0.000	1	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	97.6266	3.570	2	95.8303	4.946	7	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	95.1118	1.405	5	95.8303	4.946	7	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|Si<4>,1|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.4653	0.279	4	91.4653	0.078	4	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|B<4>,1|H<1>}	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H){1|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	97.7628	3.046	2	97.7628	9.277	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|Br<1>,1|N<2>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|Br<1>,1|H<1>}	92.0728	0.000	1	92.0728	0.000	1	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.6809	0.000	1	91.5428	0.113	7	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.7071	0.286	3	91.5428	0.113	7	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.3324	0.376	3	91.5428	0.113	7	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.3083	0.000	1	92.6260	0.931	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9436	0.000	1	92.6260	0.931	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	94.4450	3.293	2	93.0648	3.461	6	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.7259	0.000	1	93.0648	3.461	6	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9980	0.000	1	93.0648	3.461	6	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.8997	0.000	1	93.0648	3.461	6	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.8752	0.000	1	93.0648	3.461	6	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	95.7081	3.782	2	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6684	0.199	2	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	95.9678	2.300	2	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.2115	0.000	1	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.8395	0.000	1	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	94.0564	0.000	1	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.9279	1.875	3	93.7983	5.080	12	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.2806	0.585	10	91.2806	0.342	10	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	91.3089	0.378	4	91.3089	0.143	4	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.9063	0.977	2	93.3376	1.328	8	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.9714	1.177	4	93.3376	1.328	8	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	94.5012	0.751	2	93.3376	1.328	8	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	94.6635	2.606	3	93.1936	2.762	50	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	93.1276	1.720	38	93.1936	2.762	50	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	92.9823	0.807	9	93.1936	2.762	50	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){2|H<1>}	92.1178	0.374	3	92.1178	0.140	3	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){2|H<1>}	95.1622	0.000	1	95.1622	0.000	1	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|Br<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	92.1365	0.000	1	92.1365	0.000	1	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	92.6782	0.059	2	92.6782	0.003	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|N<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	92.4757	0.000	1	92.4757	0.000	1	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	91.8076	0.044	2	91.8076	0.002	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|P<4>}	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	93.1787	0.371	2	93.1787	0.137	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)2	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)2{2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	91.7467	0.445	2	91.7467	0.198	2	93.0104	3.599	128	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){2|H<1>}	92.0383	0.097	2	92.0383	0.009	2	92.0383	0.009	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|H<1>}	91.3732	0.000	1	91.3732	0.000	1	91.3732	0.000	1	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]S){1|N<2>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<2>,1|S<1>}	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S){1|H<1>,1|O<1>}	94.1341	0.000	1	94.1341	0.000	1	94.1341	0.000	1	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(I){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|I<1>,1|N<3>}	90.6465	0.000	1	90.6465	0.000	1	90.6465	0.000	1	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a,6]-3:S[5a]-2:O-1:	N[5a,6]-3:S[5a]-2:O-1:	S[5a](C[5a]N[5a,6]O)2	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	S[5a](C[5a]N[5a,6]O)2{2|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	91.4858	0.012	2	91.4858	0.000	2	91.4858	0.000	2	92.4235	3.698	236	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|H<1>}	91.3838	0.275	2	91.3838	0.076	2	91.8342	0.646	3	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>}	92.7348	0.000	1	92.7348	0.000	1	91.8342	0.646	3	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:I-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]I){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|I<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a]){2|H<1>}	90.4186	0.000	1	90.4186	0.000	1	90.4186	0.000	1	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|H<1>}	91.9878	0.000	1	91.9878	0.000	1	91.6710	0.201	2	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|H<1>}	91.3541	0.000	1	91.3541	0.000	1	91.6710	0.201	2	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){2|H<1>}	91.3446	0.000	1	91.3446	0.000	1	91.3446	0.000	1	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|H<1>}	92.0501	0.200	2	92.0501	0.040	2	92.3461	0.412	6	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a])	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a]){2|H<1>}	91.8591	0.004	2	91.8591	0.000	2	92.3461	0.412	6	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SFe)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SFe){2|H<1>}	92.8603	0.000	1	92.8603	0.000	1	92.3461	0.412	6	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNi)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNi){2|H<1>}	93.3980	0.000	1	93.3980	0.000	1	92.3461	0.412	6	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:Se-2:	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC)	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SeC){2|H<1>}	92.2488	0.000	1	92.2488	0.000	1	92.1902	0.547	3	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:Se-2:	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5])	S[5a](C[5a]C[5a]Se)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5]){2|H<1>}	92.1608	1.044	2	92.1608	1.089	2	92.1902	0.547	3	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:O-1:	C[5]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O)	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O)	C[5a](C[5]Se[5]2)(S[5a]C[5a])2	S[5a](C[5a]S[5a]C[5])(C[5a]C[5a]O){2|Se<2>,1|C<3>}	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(O){2|Se<2>,1|C<3>}	C[5a](C[5]Se[5]2)(S[5a]C[5a])2{1|O<1>,3|C<3>}	96.9711	0.459	4	96.9711	0.211	4	96.9711	0.211	4	92.9570	4.730	20	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	91.0619	0.391	2	91.0619	0.153	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CCH){2|H<1>}	91.9221	0.000	1	91.9221	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){2|H<1>}	92.1771	0.613	26	92.1771	0.375	26	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){2|H<1>}	91.8595	0.519	3	91.8595	0.269	3	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	92.3404	0.277	2	91.7452	0.168	12	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	91.6261	0.320	10	91.7452	0.168	12	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	91.6825	0.316	3	91.6825	0.100	3	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]H){2|H<1>}	91.9902	0.092	2	91.9902	0.008	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]N){2|H<1>}	89.7562	0.000	1	89.7562	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]Zr)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[6]Zr){2|H<1>}	92.6138	0.073	2	92.6138	0.005	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	91.5121	0.052	2	91.5121	0.003	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|H<1>}	91.3884	0.429	2	91.3884	0.184	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	91.0802	0.000	1	91.4467	0.101	3	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){2|H<1>}	91.6299	0.033	2	91.4467	0.101	3	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CNO){2|H<1>}	91.8245	0.000	1	91.8245	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(COO){2|H<1>}	92.4318	0.202	3	92.4318	0.041	3	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	92.2399	0.247	5	92.2399	0.061	5	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	92.1819	0.501	47	92.1819	0.251	47	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	91.7311	0.294	33	91.7311	0.086	33	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	91.8791	0.586	66	91.8791	0.344	66	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){2|H<1>}	92.4244	0.000	1	92.4244	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){2|H<1>}	91.4169	0.000	1	91.4169	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	91.6347	0.347	9	91.6347	0.120	9	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	91.3608	0.370	4	91.3608	0.137	4	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H){2|H<1>}	91.6443	0.000	1	91.6443	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N){2|H<1>}	91.8162	0.060	2	91.8162	0.004	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	91.8376	0.325	13	91.8376	0.106	13	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	92.5925	0.472	5	92.5925	0.223	5	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N){2|H<1>}	92.0203	0.000	1	92.0203	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	91.7871	0.658	11	91.7871	0.432	11	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){2|H<1>}	93.0082	0.000	1	93.0082	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H){2|H<1>}	92.7977	0.000	1	92.7977	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){2|H<1>}	91.5571	0.324	7	91.5571	0.105	7	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	91.5164	0.376	77	91.5164	0.141	77	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>}	91.9143	0.000	1	91.9143	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	91.6485	0.483	63	91.6485	0.233	63	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H){2|H<1>}	91.5995	0.000	1	91.5995	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O){2|H<1>}	91.4927	0.000	1	91.4927	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>}	91.7203	0.213	2	91.7203	0.045	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O){2|H<1>}	91.5631	0.000	1	91.5631	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	92.1679	0.781	8	92.1679	0.610	8	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS){2|H<1>}	91.9496	0.000	1	91.9496	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO){2|H<1>}	91.2784	0.000	1	91.2784	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ir<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<8>,1|C<3>}	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(CHN){2|H<1>}	90.1037	0.196	2	90.1037	0.038	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CNO){2|H<1>}	91.8792	0.000	1	91.8792	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN[5]O){2|H<1>}	92.1529	0.000	1	92.1529	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){2|H<1>}	91.0048	0.208	3	91.0048	0.043	3	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){2|H<1>}	92.2536	0.100	4	92.2536	0.010	4	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCO){2|H<1>}	91.6316	0.000	1	91.6316	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHN){2|H<1>}	90.9379	0.108	2	90.9379	0.012	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Pt)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Pt<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[5a]Pt)(S[5a]C[5a])(CCN){2|H<1>}	90.4364	1.165	5	90.4364	1.357	5	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Rh<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Rh<8>,1|C<3>}	C[5a](C[5a]C[5a]Rh)(S[5a]C[5a])(CHN){2|H<1>}	89.8586	0.085	2	89.8586	0.007	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Ru<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<6>,1|C<3>}	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(CCH){2|H<1>}	89.9713	0.000	1	89.9713	0.000	1	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Se<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	91.7819	0.000	1	92.0649	0.160	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Se<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<4>,1|C<3>}	C[5a](C[5a]C[5a]Se)(S[5a]C[5a])(CNO){2|H<1>}	92.3479	0.000	1	92.0649	0.160	2	91.7668	0.358	451	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	91.6393	0.000	1	91.6393	0.000	1	91.1359	0.324	10	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|H<1>}	90.9668	0.175	4	90.9668	0.030	4	91.1359	0.324	10	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|H<1>}	91.9013	0.157	2	91.9013	0.025	2	91.1359	0.324	10	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NOO){2|H<1>}	90.0420	0.000	1	90.0420	0.000	1	91.1359	0.324	10	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){2|H<1>}	90.8744	0.000	1	90.8744	0.000	1	91.1359	0.324	10	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){2|H<1>}	91.1335	0.000	1	91.1335	0.000	1	91.1359	0.324	10	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P){2|H<1>}	92.4162	0.855	2	92.4162	0.732	2	92.4162	0.732	2	91.7560	0.367	463	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCHH){2|C<3>,2|H<1>}	94.5336	0.000	1	94.5336	0.000	1	94.5336	0.000	1	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|Br<1>}	89.6090	1.454	2	89.6090	2.113	2	89.6090	2.113	2	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:B-4:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6]OO)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6]OO){2|H<1>}	93.8832	0.090	2	93.8832	0.008	2	93.6898	0.116	3	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:B-4:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BRuHH)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BRuHH){2|H<1>}	93.3030	0.000	1	93.3030	0.000	1	93.6898	0.116	3	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.2174	0.066	2	92.2174	0.004	2	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.5413	0.442	5	92.5413	0.195	5	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.6746	0.701	4	92.6746	0.491	4	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	92.8520	0.545	2	92.8520	0.297	2	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	92.3812	0.429	12	92.3812	0.184	12	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){2|H<1>}	92.1040	0.000	1	92.1040	0.000	1	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	92.5621	1.283	7	92.5621	1.645	7	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	92.1499	0.097	2	92.1499	0.009	2	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	92.8887	1.318	4	92.8887	1.737	4	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO){2|H<1>}	92.0212	0.000	1	92.0212	0.000	1	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	92.1036	0.517	4	92.1036	0.267	4	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN){2|H<1>}	91.9700	0.000	1	91.9700	0.000	1	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH){2|H<1>}	92.1664	0.000	1	92.1664	0.000	1	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CDyCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CDyCO){2|H<1>}	93.3786	0.773	3	93.3786	0.598	3	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	92.2667	0.487	30	92.2667	0.237	30	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){2|H<1>}	92.5251	0.000	1	92.5251	0.000	1	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH){2|H<1>}	91.9564	0.000	1	91.9564	0.000	1	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){2|H<1>}	92.1312	0.311	5	92.1312	0.097	5	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	92.9296	0.056	2	92.9296	0.003	2	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	92.2627	0.165	5	92.2627	0.027	5	92.3982	0.398	93	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC){2|H<1>}	92.2588	0.000	1	92.2588	0.000	1	91.8604	0.302	8	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW){2|H<1>}	92.2346	0.444	3	92.2346	0.197	3	91.8604	0.302	8	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]3)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]3){2|H<1>}	91.4802	0.433	4	91.4802	0.188	4	91.8604	0.302	8	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	90.7347	0.254	2	90.7347	0.064	2	90.7347	0.064	2	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	92.8910	0.000	1	92.8910	0.000	1	92.8910	0.000	1	92.3372	0.679	110	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SS)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|C<4>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SS){1|O<1>}	C[5a](S[5a]C[5a])2(O){1|C<4>,1|S<2>}	96.2403	0.290	2	96.2403	0.084	2	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|S<2>}	96.6404	0.519	10	96.6404	0.269	10	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SC[6a]){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|S<2>}	96.6397	0.140	8	96.6397	0.020	8	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SPd)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SPd){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|S<2>}	96.8781	0.075	2	96.8781	0.006	2	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SSb)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SSb){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|S<2>}	97.1672	0.196	4	97.1672	0.038	4	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SSn)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SSn){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|S<2>}	96.9922	0.564	12	96.9922	0.319	12	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SZn)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]S)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(SZn){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|S<2>}	97.7703	0.249	8	97.7703	0.062	8	96.9673	0.334	46	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Se-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]Se)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SeSe)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]Se)(C[5a]S[5a]O){1|C<4>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(SeSe){1|O<1>}	C[5a](S[5a]C[5a])2(O){1|Se<2>,1|C<4>}	96.2064	0.202	2	96.2064	0.041	2	96.2064	0.041	2	96.9356	0.344	48	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SAu)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S){1|S<2>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SAu){1|S<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|S<2>}	88.3105	0.113	2	88.3105	0.013	2	88.4048	0.047	5	87.4801	0.529	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SNi)	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]S){1|S<2>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SNi){1|S<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SC){2|S<2>}	88.4678	0.269	3	88.4678	0.072	3	88.4048	0.047	5	87.4801	0.529	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC){1|C<3>}	87.0950	0.435	6	87.0950	0.190	6	87.0950	0.190	6	87.4801	0.529	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:O-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(OC){1|C<3>}	86.5077	0.000	1	86.5077	0.000	1	86.5077	0.000	1	87.4801	0.529	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC){1|C<3>}	87.0357	0.215	3	87.0357	0.046	3	87.1449	0.079	4	87.4801	0.529	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:S-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(SC[6]){1|C<3>}	87.4728	0.000	1	87.4728	0.000	1	87.1449	0.079	4	87.4801	0.529	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	86.7737	0.091	2	86.7737	0.008	2	86.6961	0.022	3	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	86.5411	0.000	1	86.5411	0.000	1	86.6961	0.022	3	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:C[6]-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	87.1152	0.078	3	87.1152	0.006	3	87.1152	0.006	3	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	86.5694	0.000	1	86.5391	0.124	21	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	86.6921	0.000	1	86.5391	0.124	21	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	86.2802	0.616	3	86.5391	0.124	21	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	87.3057	0.000	1	86.5391	0.124	21	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<3>}	86.5276	0.255	15	86.5391	0.124	21	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6]H){1|C<3>}	86.9726	0.000	1	86.9726	0.000	1	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>}	87.2520	0.159	4	87.2520	0.025	4	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	86.4684	0.000	1	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	86.6402	0.000	1	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	87.3899	0.678	2	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	86.6573	0.000	1	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|C<3>,2|N<3>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	86.4095	0.000	1	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|F<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	87.0220	0.055	2	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NHH){1|C<3>}	87.0540	0.294	15	86.9917	0.132	23	86.8186	0.178	49	86.8281	0.165	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	2:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:P-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P)	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2Cu)	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]P){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(PC[6a]2Cu){1|C<3>}	87.8774	0.000	1	87.8774	0.000	1	87.8774	0.000	1	87.8774	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(Br){3|C<3>}	87.7481	0.000	1	87.7481	0.000	1	88.0066	0.134	2	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(Br){1|C<3>}	88.2652	0.000	1	88.2652	0.000	1	88.0066	0.134	2	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.3871	0.168	4	89.3871	0.028	4	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	88.9076	0.133	2	88.9076	0.018	2	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.5194	0.150	4	89.5194	0.023	4	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	88.7399	0.003	2	88.7399	0.000	2	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	88.6443	0.038	2	88.6443	0.001	2	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	88.8196	0.000	1	88.8196	0.000	1	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<2>,1|O<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|C<3>}	89.9964	0.000	1	89.9964	0.000	1	89.1891	0.181	16	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<2>,1|H<1>}	91.3567	0.000	1	91.3567	0.000	1	91.3567	0.000	1	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	92.0460	0.229	4	92.0460	0.052	4	91.6401	0.177	9	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	91.3046	0.000	1	91.3046	0.000	1	91.6401	0.177	9	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<2>}	91.3763	0.122	3	91.3763	0.015	3	91.6401	0.177	9	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	91.1436	0.000	1	91.1436	0.000	1	91.6401	0.177	9	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	91.4282	0.303	2	91.3700	0.056	3	91.4657	0.064	6	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SC[6a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	91.2536	0.000	1	91.3700	0.056	3	91.4657	0.064	6	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	91.4744	0.330	2	91.4744	0.109	2	91.4657	0.064	6	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<4>,1|H<1>}	C[5a](C[5a]C[6,6]C[5a])(S[5a]C[5a])(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	91.7354	0.000	1	91.7354	0.000	1	91.4657	0.064	6	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]S)(C[5a]N[5a]O)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SAu)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]S)(C[5a]N[5a]O){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(SAu){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|S<2>}	91.3742	0.000	1	91.3742	0.000	1	91.3742	0.000	1	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a]){1|Re<6>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.8657	1.096	6	89.8657	1.202	6	89.7459	1.102	7	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(N[5a]C[5a])(S[5a]C[5a]){2|C<4>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.0274	0.000	1	89.0274	0.000	1	89.7459	1.102	7	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]Br){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|C<3>}	89.1679	0.847	2	89.1679	0.718	2	89.1679	0.718	2	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	88.8104	0.000	1	88.8104	0.000	1	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.3265	0.000	1	89.3265	0.000	1	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	89.6859	0.092	3	89.6859	0.009	3	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	89.8165	0.164	2	89.5237	0.137	5	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	89.3285	0.343	3	89.5237	0.137	5	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	88.8905	1.607	4	89.0601	1.620	6	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	89.3315	0.000	1	89.0601	1.620	6	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	89.4669	0.000	1	89.0601	1.620	6	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.6504	0.000	1	89.6836	0.002	2	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|F<1>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	89.7168	0.000	1	89.6836	0.002	2	89.3634	0.598	18	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	87.8680	0.000	1	87.6972	0.058	2	87.7255	0.061	17	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<3>,1|O<2>}	87.5264	0.000	1	87.6972	0.058	2	87.7255	0.061	17	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	87.7457	0.256	14	87.7457	0.065	14	87.7255	0.061	17	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	87.4986	0.000	1	87.4986	0.000	1	87.7255	0.061	17	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	88.6118	0.000	1	88.6118	0.000	1	88.0701	0.227	4	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){3|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	88.2820	0.000	1	88.2820	0.000	1	88.0701	0.227	4	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	87.8637	0.000	1	87.6933	0.058	2	88.0701	0.227	4	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	87.5230	0.000	1	87.6933	0.058	2	88.0701	0.227	4	89.3739	1.981	83	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5]-3:N[5a]-2:S[5a]-2:	C[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]N[5a]C[5])2	C[5a](C[5]Se[5]C[5])(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[5]Se[5]C[5])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])2{2|Se<2>,2|C<3>}	C[5a](C[5]Se[5]C[5])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5]Se[5]C[5])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	87.7191	0.000	1	87.7191	0.000	1	87.7191	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-2:	C[5a,6]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a,6]C)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a,6]C)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC){1|C<2>,1|C<4>,1|O<2>}	92.5931	0.842	3	92.5931	0.708	3	92.5931	0.708	3	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-2:	C[5a,6a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a,6a]C)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC)	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a,6a]C)2{2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC){1|C<2>,1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(CC){1|C<2>,1|C<3>,1|N<2>}	93.8614	0.000	1	93.8614	0.000	1	93.8614	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2{2|C<3>,2|S<2>}	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|S<2>,3|C<3>}	87.1834	0.000	1	87.1834	0.000	1	87.0316	0.057	9	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2{2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	86.8658	0.000	1	87.0126	0.062	8	87.0316	0.057	9	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2{2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(S[5a]C[5a]){4|C<3>}	87.0336	0.261	7	87.0126	0.062	8	87.0316	0.057	9	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<2>,1|C<4>}	91.1088	0.000	1	91.1088	0.000	1	92.0717	0.344	12	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){1|C<2>,3|C<3>}	91.6960	0.000	1	91.6960	0.000	1	92.0717	0.344	12	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	92.1526	0.534	9	92.1526	0.285	9	92.0717	0.344	12	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC){1|C<2>,1|N<3>}	92.6831	0.000	1	92.6831	0.000	1	92.0717	0.344	12	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]N)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<2>}	91.3858	0.299	8	91.3858	0.090	8	91.3858	0.090	8	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[5a]O)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]O)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|H<1>,1|S<2>}	90.8073	0.000	1	90.8073	0.000	1	90.8073	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:S[5a]-2:Se-2:	S[5a](C[5a]C[5a]Se)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a])	S[5a](C[5a]C[5a]Se)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a]){1|Se<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a]){1|Se<2>,1|H<1>}	91.6797	0.073	2	91.6797	0.005	2	91.6797	0.005	2	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW){1|C<3>}	89.8332	0.000	1	89.8332	0.000	1	89.8332	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC){1|C<3>}	89.0236	0.000	1	89.0236	0.000	1	89.0236	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(OC){3|C<3>}	88.4325	0.000	1	88.4325	0.000	1	88.6489	0.024	5	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,2|C<3>}	88.7030	0.110	4	88.7030	0.012	4	88.6489	0.024	5	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[6]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[6]C[6]N[6])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6]){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	86.3436	0.000	1	86.3436	0.000	1	86.3436	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	87.2176	0.581	2	87.0613	0.281	8	87.0613	0.281	8	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])2	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])2{4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	87.0092	0.559	6	87.0613	0.281	8	87.0613	0.281	8	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	N[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5])	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5]C[5,6]C[5])(N[5a]N[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N[5]){1|C<4>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](N[5]C[5,6]C[5])(N[5a]N[5a])(S[5a]C[5a]){1|O<1>,5|C<3>}	86.1852	0.000	1	86.1852	0.000	1	86.1852	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:2:	C[5a]-3:C[5a]-3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]N){1|N<2>,2|C<4>}	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<3>}	86.4804	0.000	1	86.4804	0.000	1	86.4804	0.000	1	89.6429	5.807	55	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	88.8202	0.000	1	88.8202	0.000	1	88.6672	0.038	4	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	88.8053	0.000	1	88.8053	0.000	1	88.6672	0.038	4	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	88.5216	0.168	2	88.5216	0.028	2	88.6672	0.038	4	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<2>}	91.5288	0.000	1	91.5288	0.000	1	91.5288	0.000	1	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|C<3>}	89.4060	0.224	13	89.4060	0.050	13	89.4373	0.049	18	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	89.3184	0.000	1	89.3184	0.000	1	89.4373	0.049	18	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>}	89.4554	0.000	1	89.4554	0.000	1	89.4373	0.049	18	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW){1|C<3>}	89.6063	0.237	3	89.6063	0.056	3	89.4373	0.049	18	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[5]){1|N<2>,2|C<3>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	88.6758	0.000	1	88.6758	0.000	1	88.6758	0.000	1	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(NC[6a]2){3|C<3>}	88.9170	0.214	4	88.9170	0.046	4	89.0255	0.102	6	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){1|C<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6]H){1|C<3>}	89.5822	0.000	1	89.5822	0.000	1	89.0255	0.102	6	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NC[6a]2){1|C<3>}	88.9027	0.000	1	88.9027	0.000	1	89.0255	0.102	6	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C)	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO)	S[5a](C[5a]N[5a]N[5])(C[5a]C[5a]C){1|N<2>,2|C<4>}	C[5a](N[5]C[5]N[5])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCO){1|N<3>}	87.6626	0.000	1	87.6626	0.000	1	87.6626	0.000	1	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2){3|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	88.3517	0.000	1	88.3517	0.000	1	88.3306	0.001	2	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2)	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]2){3|C<3>}	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	88.3095	0.000	1	88.3095	0.000	1	88.3306	0.001	2	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	90.9782	0.000	1	90.9782	0.000	1	90.9431	0.224	12	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[5a]){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	90.8015	0.000	1	90.8015	0.000	1	90.9431	0.224	12	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	91.3977	0.000	1	91.3977	0.000	1	90.9431	0.224	12	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|N<2>}	91.4918	0.451	3	91.4918	0.204	3	90.9431	0.224	12	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(NN){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|N<2>}	90.5315	0.135	5	90.5315	0.018	5	90.9431	0.224	12	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|N<2>,1|O<1>}	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|N<2>}	91.0063	0.000	1	91.0063	0.000	1	90.9431	0.224	12	89.6564	0.975	45	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|C<3>}	90.2296	0.000	1	90.2296	0.000	1	90.1084	0.062	3	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|C<3>}	89.8219	0.000	1	89.8219	0.000	1	90.1084	0.062	3	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){1|N<2>,1|O<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3){1|C<3>}	90.2736	0.000	1	90.2736	0.000	1	90.1084	0.062	3	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<2>,1|C<3>}	93.5571	0.179	4	93.5571	0.032	4	93.5571	0.032	4	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|N<2>}	92.8771	0.038	3	92.8771	0.001	3	92.8771	0.001	3	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SC[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]S){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SC[5a]){1|Br<1>,1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|C<3>,1|S<2>}	93.6703	0.255	10	93.6703	0.065	10	93.6703	0.065	10	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>,2|C<3>}	90.3589	0.084	2	90.3589	0.007	2	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){3|C<3>}	90.1842	0.122	4	90.1842	0.015	4	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH){3|C<3>}	89.6504	0.000	1	89.6504	0.000	1	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CF3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CF3){1|C<3>}	89.5921	0.000	1	89.5921	0.000	1	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	90.4663	0.203	9	90.3437	0.057	19	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|P<4>,2|C<3>}	90.2645	0.250	3	90.3437	0.057	19	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|S<4>,2|C<3>}	90.5918	0.000	1	90.3437	0.057	19	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){3|C<3>}	90.1581	0.174	6	90.3437	0.057	19	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|O<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH){1|C<3>}	90.3351	0.000	1	90.3351	0.000	1	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>,2|C<3>}	89.8671	0.000	1	89.8671	0.000	1	90.2562	0.080	29	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PO3)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]P){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PO3){1|C<3>}	89.5488	0.000	1	89.5488	0.000	1	89.5488	0.000	1	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:S-4:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO)	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(SC[6a]OO){1|C<3>}	88.4493	0.000	1	88.4493	0.000	1	88.4493	0.000	1	91.2807	2.682	51	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])	C[5a](C[5]N[5]S[5])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5]){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5]N[5]S[5])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	88.9280	0.000	1	88.9280	0.000	1	88.9280	0.000	1	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	89.3725	0.297	4	89.3725	0.088	4	89.3725	0.088	4	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2{1|C<4>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	87.5713	0.000	1	87.5713	0.000	1	87.5713	0.000	1	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6]-3:N[5a]-2:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6]){1|N<2>,1|O<2>,3|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a])(S[5a]C[5a]){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	90.4553	0.000	1	90.4553	0.000	1	90.4553	0.000	1	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){3|C<3>}	89.1696	0.128	3	89.1696	0.016	3	89.1696	0.016	3	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|C<4>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	89.7254	0.000	1	89.7254	0.000	1	89.8912	0.043	3	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	89.8230	0.000	1	89.9741	0.046	2	89.8912	0.043	3	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	90.1252	0.000	1	89.9741	0.046	2	89.8912	0.043	3	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:N[5a]-2:S[5a]-2:	C[5a]-3:N-3:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(NC[3x6]C[6a])(S[5a]C[5a]){3|C<3>}	89.4316	0.000	1	89.4316	0.000	1	89.4316	0.000	1	89.3613	0.456	14	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C)	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]H){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C){1|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	89.5038	0.000	1	89.5038	0.000	1	89.5038	0.000	1	96.2423	9.703	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(COO){1|O<1>,2|C<3>}	C[5a](S[5a]C[5a])2(O){2|C<3>}	96.1002	0.000	1	96.1002	0.000	1	97.3653	1.049	6	96.2423	9.703	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<3>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CNO){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|C<3>}	97.8270	0.725	2	97.8270	0.526	2	97.3653	1.049	6	96.2423	9.703	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|H<1>}	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	97.4793	1.151	3	97.4793	1.326	3	97.3653	1.049	6	96.2423	9.703	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CCC){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	88.8485	0.000	1	88.8485	0.000	1	88.7218	0.221	6	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]O){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){2|C<3>}	88.9875	0.000	1	88.9875	0.000	1	88.7218	0.221	6	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6]H){2|C<3>}	87.7725	0.000	1	87.7725	0.000	1	88.7218	0.221	6	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(COO){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	88.9338	0.000	1	88.9338	0.000	1	88.7218	0.221	6	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(COO){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	88.8942	0.115	2	88.8942	0.013	2	88.7218	0.221	6	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){1|C<2>,2|C<3>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	98.6110	0.000	1	96.2404	0.943	19	96.2404	0.943	19	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2)	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){1|O<1>,4|S<2>}	C[5a](C[5a]S[5a]O)(S[5a]C[5a])(C[5]S[5]2){3|C<3>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	96.1087	0.806	18	96.2404	0.943	19	96.2404	0.943	19	94.4360	11.494	25	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C){1|C<3>,2|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(C[5]C[5]2){1|C<3>,2|F<1>,3|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	89.5974	0.000	1	89.5974	0.000	1	89.5974	0.000	1	89.5974	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:C-3:	N[5a,5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S)	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]S){1|C<3>,1|N<2>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(S[5a]C[5a])(CC[5a]H){1|S<1>,2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(S[5a]C[5a])(S){1|N<2>,3|C<3>}	94.3960	0.000	1	94.3960	0.000	1	94.3960	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:B[5]-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]B[5])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(B[5]O[5]2)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]B[5])(C[5a]C[5a,6]H){4|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(B[5]O[5]2){1|H<1>,1|O<2>,3|C<4>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|B<3>,1|C<4>,1|O<2>}	93.4454	0.000	1	93.4454	0.000	1	93.4454	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|Br<1>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	91.1550	0.000	1	91.1550	0.000	1	91.1550	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCC){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.5700	0.772	2	92.5700	0.596	2	92.4429	0.243	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.8451	0.000	1	92.8451	0.000	1	92.4429	0.243	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHN){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.0860	0.000	1	92.0860	0.000	1	92.4429	0.243	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHO){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	91.9379	0.000	1	91.9379	0.000	1	92.4429	0.243	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(COO){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|O<2>,2|C<3>}	92.6486	0.000	1	92.6486	0.000	1	92.4429	0.243	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C[6]-3:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(C[6]C[6]2){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.8781	0.000	1	92.8781	0.000	1	92.8781	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CN[5]O){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){4|C<3>}	93.6853	0.000	1	93.6853	0.000	1	93.6853	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]S)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]S){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(S){1|H<1>,3|C<3>}	94.3176	0.000	1	94.3176	0.000	1	94.3176	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(B[5]O[5]2)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){2|C<3>,2|O<2>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(B[5]O[5]2){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|B<3>,3|C<3>}	92.6368	0.222	4	92.6368	0.049	4	92.6520	0.030	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(B[5]O[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(B[5]O[5]2){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<4>}	92.6826	0.035	2	92.6826	0.001	2	92.6520	0.030	6	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC[6]H){1|Br<1>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	91.3384	0.105	2	91.3384	0.011	2	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.4247	0.000	1	90.4247	0.000	1	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.0276	0.295	10	91.0276	0.087	10	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.6006	0.330	11	90.6006	0.109	11	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.1995	0.170	4	91.1995	0.029	4	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.6355	0.039	4	90.6355	0.002	4	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.5503	0.000	1	90.5503	0.000	1	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.4317	0.000	1	90.4317	0.000	1	90.8325	0.138	34	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.6193	0.050	6	90.6193	0.002	6	90.5848	0.060	13	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.4951	0.057	3	90.4951	0.003	3	90.5848	0.060	13	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.9476	0.333	2	90.9476	0.111	2	90.5848	0.060	13	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.2533	0.277	2	90.2533	0.077	2	90.5848	0.060	13	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.1886	0.000	1	91.1886	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	92.4768	0.631	2	92.4768	0.398	2	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	91.5894	0.503	2	91.5894	0.253	2	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHN){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	92.1001	0.000	1	92.1001	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|C<3>}	91.3549	0.000	1	91.3549	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	91.2498	0.270	2	91.2498	0.073	2	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	91.5116	0.000	1	91.5116	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	91.9017	0.000	1	91.9017	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|Cl<1>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	92.4798	0.000	1	92.4798	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0440	0.480	3	92.0440	0.231	3	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.2519	0.138	3	91.2519	0.019	3	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.4418	0.000	1	91.4418	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.6044	0.185	5	91.6044	0.034	5	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8104	0.442	3	91.8104	0.196	3	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5904	0.000	1	91.5904	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.0762	0.195	3	91.0762	0.038	3	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|N<4>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<4>}	91.3906	0.000	1	91.3906	0.000	1	91.6300	0.223	32	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|I<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){1|C<3>,1|C<4>}	91.7540	0.000	1	91.7540	0.000	1	91.2089	0.468	3	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]I){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	90.9364	0.700	2	90.9364	0.489	2	91.2089	0.468	3	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.8919	0.159	13	92.8919	0.025	13	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCN){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.3801	0.000	1	92.3801	0.000	1	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.4990	0.000	1	92.4990	0.000	1	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]H){1|H<1>,1|S<1>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.3235	0.000	1	92.3235	0.000	1	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|S<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.7383	0.177	6	92.7383	0.031	6	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|C<3>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<3>,1|S<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	93.2136	0.251	4	93.2136	0.063	4	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]S){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|S<1>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.6318	0.219	12	92.6318	0.048	12	92.7806	0.076	38	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|Cl<1>,1|C<3>,1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9863	0.000	1	92.2679	0.192	8	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4700	0.513	4	92.2679	0.192	8	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.7528	0.000	1	92.2679	0.192	8	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2620	0.222	2	92.2679	0.192	8	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.7213	0.000	1	91.6766	0.111	5	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9431	0.000	1	91.6766	0.111	5	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8271	0.000	1	91.6766	0.111	5	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.4457	0.490	2	91.6766	0.111	5	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	92.5232	0.105	2	92.5232	0.011	2	92.1048	0.234	15	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[5]C[5]2)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[5]C[5]2){1|S<1>,2|C<4>,5|H<1>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.7565	0.000	1	92.7565	0.000	1	92.7565	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|Br<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3658	0.462	4	92.3658	0.213	4	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4974	0.000	1	92.9349	3.089	10	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5517	1.152	4	92.9349	3.089	10	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0248	0.115	3	92.9349	3.089	10	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.1073	0.000	1	92.9349	3.089	10	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,2|C<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	97.4625	0.000	1	92.9349	3.089	10	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5073	0.000	1	91.2777	0.351	4	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0102	0.000	1	91.2777	0.351	4	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	90.7967	0.000	2	91.2777	0.351	4	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]Ir)(S[5a]C[5a])(C[6]N[6]2){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	89.7197	0.507	6	89.7197	0.257	6	91.7600	3.128	24	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[6]C[6]2)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]S){1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(C[6]C[6]2){1|S<1>,2|C<4>,5|H<1>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	93.4183	0.000	1	93.4183	0.000	1	93.4183	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|H<1>,1|N<3>}	89.6924	0.000	1	89.6924	0.000	1	89.6924	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|N<3>}	91.9460	0.000	1	91.4554	0.109	4	91.4554	0.109	4	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	91.2919	0.055	3	91.4554	0.109	4	91.4554	0.109	4	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]I)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]I)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|H<1>,1|N<3>}	89.3001	0.000	1	89.3001	0.000	1	89.3001	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]Br)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2){1|Br<1>,1|H<1>,2|C<4>,2|O<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	89.6994	0.000	1	89.6994	0.000	1	89.6994	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(N[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H){1|Ru<9>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Ru)(S[5a]C[5a])(N[5]C[5]2){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	89.5267	0.000	1	89.5267	0.000	1	89.5267	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|N<3>,3|C<3>}	91.5526	0.000	1	91.5526	0.000	1	91.5526	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<3>}	91.4147	0.377	3	91.4147	0.142	3	91.4147	0.142	3	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-3:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]S){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(SC[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<3>}	91.2260	0.323	2	91.2260	0.105	2	91.2260	0.105	2	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Se-3:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Se)	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(SeC[6a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]Se){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(SeC[6a]O){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Se<3>,1|C<3>}	90.2200	0.000	1	90.2200	0.000	1	90.2200	0.000	1	91.7541	1.241	194	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<3>,1|H<1>}	92.9990	0.000	1	92.9990	0.000	1	92.9990	0.000	1	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	91.6236	0.036	2	91.6236	0.001	2	91.9052	0.283	8	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC){4|C<3>}	91.9561	0.000	1	91.9561	0.000	1	91.9052	0.283	8	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	92.3640	0.509	2	92.3640	0.259	2	91.9052	0.283	8	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	91.2949	0.000	1	91.2949	0.000	1	91.9052	0.283	8	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	92.6190	0.000	1	92.6190	0.000	1	91.9052	0.283	8	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	91.3959	0.000	1	91.3959	0.000	1	91.9052	0.283	8	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	92.2272	0.948	2	92.2272	0.899	2	91.8909	0.584	9	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	90.8732	0.045	2	90.8732	0.002	2	91.8909	0.584	9	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP){1|C<3>,1|C<4>}	91.9668	0.000	1	91.9668	0.000	1	91.8909	0.584	9	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|C<3>}	91.7030	0.000	1	91.7030	0.000	1	91.8909	0.584	9	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|Cl<1>,1|C<2>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NN){1|Cl<1>,1|C<3>}	91.6957	0.000	1	91.6957	0.000	1	91.8909	0.584	9	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	92.7259	0.026	2	92.7259	0.001	2	91.8909	0.584	9	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:P-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a])	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|H<1>,1|P<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]){1|C<3>,1|H<1>}	93.3482	0.000	1	93.3482	0.000	1	93.3482	0.000	1	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|Br<1>,1|C<2>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(COO){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|Br<1>,1|C<3>}	92.1399	0.000	1	92.1399	0.000	1	92.1473	0.053	5	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|C<4>}	91.9274	0.000	1	91.9274	0.000	1	92.1473	0.053	5	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	92.1398	0.000	1	92.1398	0.000	1	92.1473	0.053	5	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCO){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	92.0038	0.000	1	92.0038	0.000	1	92.1473	0.053	5	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|N<3>}	92.5254	0.000	1	92.5254	0.000	1	92.1473	0.053	5	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	90.0559	0.000	1	90.0559	0.000	1	90.7943	0.457	4	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	91.1125	0.000	1	91.1125	0.000	1	90.7943	0.457	4	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	91.5681	0.000	1	91.5681	0.000	1	90.7943	0.457	4	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CHN){1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	90.4409	0.000	1	90.4409	0.000	1	90.7943	0.457	4	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	91.8339	0.000	1	91.8339	0.000	1	91.8339	0.000	1	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NC[6]H){1|C<2>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<3>,1|N<3>}	90.8736	0.000	1	90.8736	0.000	1	90.8736	0.000	1	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]N)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	91.6069	0.054	2	91.6069	0.003	2	91.6069	0.003	2	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]N[6])(C[5a]C[5a]C){1|C<2>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<2>,1|N<3>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CN){1|C<2>,1|N<3>}	92.1325	0.000	1	92.1325	0.000	1	92.1325	0.000	1	91.8356	0.559	33	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:B[5]-3:	C[5a,6]-3:S[5a]-2:B[5]-3:	S[5a](C[5a]C[5a,6]B[5])2	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(B[5]O[5]2)	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(B[5]O[5]2)	S[5a](C[5a]C[5a,6]B[5])2{2|C<4>,4|O<2>}	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(B[5]O[5]2){1|B<3>,2|H<1>,4|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(B[5]O[5]2){1|B<3>,2|H<1>,4|C<4>}	93.5640	0.000	1	93.5640	0.000	1	93.5640	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-3:	C[5a,6]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a,6]C)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a,6]C)2{2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS){1|C<3>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CCS){1|C<3>,1|C<4>,1|O<2>}	93.1652	0.000	1	93.1652	0.000	1	93.1652	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a,6a]C)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a,6a]C)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,3|C<3>}	92.5642	0.000	1	92.5642	0.000	1	92.6922	0.012	3	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a,6a]C)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a,6a]C)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CC[5]H){1|H<1>,3|C<3>}	92.7562	0.015	2	92.7562	0.000	2	92.6922	0.012	3	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:N-3:	C[5a,6a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(NHH){1|O<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(S[5a]C[5a])(CCC){1|N<3>,3|C<3>}	92.4810	0.000	1	92.4810	0.000	1	92.4810	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:S[5a]-2:B-3:	S[5a](C[5a]C[5a]B)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO)	S[5a](C[5a]C[5a]B)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO){1|B<3>,1|H<1>}	94.0736	0.000	1	94.0736	0.000	1	94.0736	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]C){2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|B<3>,1|H<1>}	92.7984	0.000	1	92.7984	0.000	1	92.7984	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	91.8334	0.000	1	91.8334	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	92.0857	0.000	1	92.0857	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	91.7054	0.000	1	91.7054	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	91.8163	0.000	1	91.8163	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	91.1001	0.019	2	91.1001	0.000	2	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2{2|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){4|C<3>}	91.6354	0.406	3	91.6354	0.165	3	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	92.0048	0.000	1	92.0048	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	92.7640	0.448	8	92.7640	0.201	8	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	91.8143	0.000	1	91.8143	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	91.4038	0.626	2	91.4038	0.392	2	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	92.3026	0.000	1	92.3026	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	92.3135	0.000	1	92.3135	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	92.3522	0.000	1	92.3522	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	90.9017	1.008	2	90.9017	1.015	2	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	92.9810	0.042	2	92.9810	0.002	2	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){1|C<3>,1|H<1>}	91.4093	0.000	1	91.4093	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|C<3>,1|H<1>}	93.3030	0.000	1	93.3030	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	91.2794	0.207	11	91.2794	0.043	11	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	91.2268	0.000	1	91.2268	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	91.3307	0.439	8	91.3307	0.192	8	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	91.6183	0.437	14	91.6183	0.191	14	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	90.9477	0.045	2	90.9477	0.002	2	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW){1|C<3>,1|H<1>}	92.0747	0.000	1	92.0747	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO){1|C<3>,1|H<1>}	91.9573	0.000	1	91.9573	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	93.0342	0.000	1	93.0342	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS)	S[5a](C[5a]C[5a]C)2{2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCS){1|C<3>,1|O<2>}	92.4408	0.141	2	92.4408	0.020	2	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2{2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CNO){1|C<3>,1|O<2>}	91.9471	0.000	1	91.9471	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	90.4377	0.000	1	90.4377	0.000	1	91.7474	0.488	73	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CC[6a]O){1|C<2>,1|N<2>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	92.3586	0.000	1	92.3586	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	91.8183	0.000	1	91.8183	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	91.5433	0.000	1	91.5433	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){1|C<3>,1|C<4>}	91.9661	0.209	2	91.9100	0.031	3	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCC){2|C<3>}	91.7979	0.000	1	91.9100	0.031	3	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	90.3523	0.000	1	90.3523	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	91.2402	0.000	1	91.2402	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCO){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<3>}	91.3989	0.000	1	91.3989	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	91.7023	0.024	2	91.7023	0.001	2	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	91.5718	0.274	9	91.5718	0.075	9	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	90.4452	0.095	2	90.4452	0.009	2	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	91.3990	0.000	1	91.3990	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	91.4844	0.104	2	91.4844	0.011	2	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	89.4642	0.262	11	89.4642	0.069	11	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	91.2057	0.000	1	91.2057	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	89.0384	0.000	1	89.0384	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	89.8447	0.000	1	89.8447	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|N<2>,1|S<4>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>,1|S<4>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<2>}	92.0656	0.000	1	92.0656	0.000	1	90.8378	1.121	40	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	N[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	91.1181	0.000	1	91.1181	0.000	1	91.1181	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a]C[5a]C[5])2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	S[5a](C[5a]C[5a]C[5])2{2|H<1>,4|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|H<1>,3|C<3>}	91.5525	0.000	1	91.5525	0.000	1	91.5525	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	91.6219	0.000	1	91.6219	0.000	1	91.9071	0.601	5	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	91.9784	0.876	4	91.9784	0.768	4	91.9071	0.601	5	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:N[6]-3:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N[6])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N[6]){1|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	92.2665	0.000	1	92.2665	0.000	1	92.2665	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	91.0500	0.000	1	91.0500	0.000	1	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<2>,1|N<3>}	91.5490	0.000	1	91.5490	0.000	1	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NSS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|N<3>}	90.5205	0.000	1	90.5205	0.000	1	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(NC[6a]C){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(COO){1|C<3>,1|N<3>}	91.2342	0.000	1	91.2342	0.000	1	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	91.7025	0.018	3	91.7025	0.000	3	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	91.2335	0.000	1	91.2335	0.000	1	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	89.3187	0.280	2	89.3187	0.078	2	90.9332	0.868	10	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	90.7028	0.000	1	90.7028	0.000	1	91.6922	0.529	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)2{2|C<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<2>,1|N<3>}	91.9469	0.000	1	91.8186	0.033	2	91.6922	0.529	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	91.6903	0.000	1	91.8186	0.033	2	91.6922	0.529	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]N)2{2|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2){2|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(NC[6a]2){2|N<3>}	92.4287	0.000	1	92.4287	0.000	1	91.6922	0.529	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:S[5a]-2:N[6]-3:	S[5a](C[5a]C[5a]N[6])2	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]N[6])2{2|S<2>,4|C<4>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2){1|N<3>,1|S<2>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(N[6]C[6]2){1|N<3>,1|S<2>,2|C<4>,4|H<1>}	92.7475	0.000	1	92.7475	0.000	1	92.7475	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]C[5a]P)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN)	S[5a](C[5a]C[5a]P)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN){1|H<1>,1|P<3>}	93.2954	0.000	1	93.2954	0.000	1	93.2954	0.000	1	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){2|C<3>}	91.6875	0.000	1	91.6875	0.000	1	91.3426	3.154	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CCH){2|C<3>}	90.9083	2.948	2	90.9083	8.692	2	91.3426	3.154	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]H){2|C<3>}	91.8665	0.000	1	91.8665	0.000	1	91.3426	3.154	4	91.5250	1.030	149	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]Si)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]C[5]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]Si){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]C[5]2){1|Si<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|B<3>,1|H<1>}	94.2432	0.152	2	94.2432	0.023	2	94.2432	0.023	2	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CNO){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<3>}	92.3684	0.000	1	92.3684	0.000	1	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.7305	0.000	1	92.7305	0.000	1	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.3147	0.085	4	92.3147	0.007	4	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	91.9093	0.000	1	91.9093	0.000	1	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.2637	0.000	1	92.2637	0.000	1	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.7700	0.065	2	92.7700	0.004	2	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[6])(S[5a]C[5a])(COO){1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	92.2408	0.000	1	92.2408	0.000	1	92.3920	0.072	11	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	93.3998	0.129	6	93.3998	0.017	6	93.6260	0.177	17	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF){1|Si<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	93.3576	0.000	1	93.3576	0.000	1	93.6260	0.177	17	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	92.9955	0.142	2	92.9955	0.020	2	93.6260	0.177	17	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	93.9869	0.269	8	93.9869	0.072	8	93.6260	0.177	17	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.8372	0.000	1	92.8372	0.000	1	92.8372	0.000	1	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	92.3928	0.000	1	92.3928	0.000	1	91.9761	0.052	63	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<2>,1|N<3>}	92.3971	0.225	7	91.9694	0.050	62	91.9761	0.052	63	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	91.9150	0.155	55	91.9694	0.050	62	91.9761	0.052	63	92.3806	0.544	94	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	93.0467	0.000	1	93.0467	0.000	1	92.7150	0.220	2	91.8144	0.478	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	92.3834	0.000	1	92.3834	0.000	1	92.7150	0.220	2	91.8144	0.478	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.1832	0.206	5	91.1832	0.043	5	91.1832	0.043	5	91.8144	0.478	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(C[5]C[5]2){1|H<1>,2|C<3>,2|C<4>,2|F<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	91.9836	0.247	2	91.9836	0.061	2	91.9836	0.061	2	91.8144	0.478	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:3:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(C[6]C[6]2){3|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	92.3227	0.373	2	92.3227	0.139	2	92.3227	0.139	2	91.8144	0.478	11	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:Br-1:	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C){1|Br<1>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO){1|Br<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){1|Br<1>,1|C<4>}	89.1371	0.241	2	89.1371	0.058	2	88.9536	0.130	3	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:Br-1:	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br)	S[5a](C[5a]N[5a]Br)(C[5a]C[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Br<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	88.5867	0.000	1	88.5867	0.000	1	88.9536	0.130	3	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:Cl-1:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Cl<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	88.6358	0.000	1	88.6358	0.000	1	88.4917	0.057	10	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:Cl-1:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH){1|Cl<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	88.3932	0.219	4	88.3932	0.048	4	88.4917	0.057	10	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:Cl-1:	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl)	S[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	88.5416	0.271	5	88.5416	0.073	5	88.4917	0.057	10	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CBrHH)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<4>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CBrHH){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|C<4>}	96.4214	0.000	1	96.4214	0.000	1	96.9684	0.349	18	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<4>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|C<4>}	97.2784	0.116	2	97.2784	0.013	2	96.9684	0.349	18	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHO)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<4>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHO){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|C<4>}	96.7000	0.567	10	96.7000	0.322	10	96.9684	0.349	18	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHP)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|C<4>}	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHP){1|O<1>}	C[5a](S[5a]C[5a])2(O){2|C<4>}	97.0019	0.000	1	97.0019	0.000	1	96.9684	0.349	18	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(CH3)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|S<2>}	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(CH3){1|O<1>}	C[5a](S[5a]C[5a])2(O){1|C<4>,1|S<2>}	97.6945	0.315	2	97.6945	0.099	2	96.9684	0.349	18	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O)	C[5a](C[5a]S[5a]Se)(S[5a]C[5a])(CH3)	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C)(C[5a]S[5a]O){1|Se<2>}	C[5a](C[5a]S[5a]Se)(S[5a]C[5a])(CH3){1|O<1>}	C[5a](S[5a]C[5a])2(O){1|Se<2>,1|C<4>}	97.5315	0.167	2	97.5315	0.028	2	96.9684	0.349	18	93.4584	17.868	31	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	89.1265	0.000	1	89.1265	0.000	1	89.2537	0.019	4	89.2537	0.019	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){2|C<4>}	89.2962	0.131	3	89.2962	0.017	3	89.2537	0.019	4	89.2537	0.019	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	89.3566	0.000	1	89.3566	0.000	1	89.5391	0.269	5	89.5391	0.269	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	90.4297	0.000	1	90.4297	0.000	1	89.5391	0.269	5	89.5391	0.269	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	89.0710	0.000	1	89.0710	0.000	1	89.5391	0.269	5	89.5391	0.269	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<4>}	89.4192	0.039	2	89.4192	0.002	2	89.5391	0.269	5	89.5391	0.269	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	90.6809	0.000	1	90.6809	0.000	1	90.4280	0.128	2	90.4280	0.128	2	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6]HH)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6]HH){1|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){2|C<4>}	90.1751	0.000	1	90.1751	0.000	1	90.4280	0.128	2	90.4280	0.128	2	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5,5a]Br)(C[5a]C[5,5a]Si)	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5a]Br)(C[5a]C[5,5a]Si){1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){1|Br<1>,2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(Br){2|Si<4>,2|C<3>}	92.8371	0.397	3	92.8371	0.158	3	92.8371	0.158	3	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-4:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]HH)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]C){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]HH){1|Br<1>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|O<2>,2|C<4>}	91.2893	0.502	2	91.2893	0.252	2	91.2893	0.252	2	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-4:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHO)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|O<2>,2|C<4>}	92.9432	0.000	1	92.9432	0.000	1	92.9432	0.000	1	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-4:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]CH)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]CH){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|O<2>,2|C<4>}	92.6766	0.134	2	92.6766	0.018	2	92.5708	0.059	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-4:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHN)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHN){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|O<2>,2|C<4>}	92.4649	0.337	2	92.4649	0.113	2	92.5708	0.059	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]Si)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]Br)(C[5a]C[5a,6]Si){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC){1|Br<1>,1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|Si<4>,1|C<4>,1|O<2>}	92.5878	0.349	2	92.5878	0.122	2	92.5878	0.122	2	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]3)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]3){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|Si<4>,1|C<4>,1|O<2>}	93.4265	0.000	1	93.4265	0.000	1	93.4265	0.000	1	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC3)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC3){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|Si<4>,1|C<4>,1|O<2>}	93.3456	0.288	2	93.3456	0.083	2	93.2013	0.095	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:Si-4:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]Si)(C[5a]C[5a,6]I){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SiC[5a]CC){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|Si<4>,1|C<4>,1|O<2>}	93.0571	0.346	2	93.0571	0.120	2	93.2013	0.095	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-4:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CH3){1|H<1>,1|O<1>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){2|C<3>,2|C<4>}	93.6958	0.066	2	93.6958	0.004	2	93.6958	0.004	2	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3){2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|Si<4>,3|C<3>}	95.4819	0.171	2	95.4819	0.029	2	95.4819	0.029	2	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:As-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]As)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]As)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|As<4>,1|H<1>}	91.9410	0.084	2	91.9410	0.007	2	91.9410	0.007	2	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	91.0800	0.323	3	91.0800	0.104	3	91.1360	0.182	5	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	91.7183	0.000	1	91.7183	0.000	1	91.1360	0.182	5	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCS){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	90.7220	0.000	1	90.7220	0.000	1	91.1360	0.182	5	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	91.3570	0.000	1	91.1107	0.121	2	91.1660	0.162	12	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	90.8644	0.000	1	91.1107	0.121	2	91.1660	0.162	12	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	91.5200	0.181	4	91.5200	0.033	4	91.1660	0.162	12	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COOU)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COOU){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	90.9485	0.393	6	90.9485	0.154	6	91.1660	0.162	12	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	91.6600	0.039	2	91.6600	0.002	2	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	92.3020	0.000	1	92.3020	0.000	1	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CHHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CHHO){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	91.8008	0.225	2	91.8008	0.051	2	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.8958	0.055	3	91.8958	0.003	3	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.5699	1.354	6	91.5699	1.834	6	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.7296	0.119	2	92.7296	0.014	2	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.4943	0.000	1	91.4943	0.000	1	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.4194	0.632	9	92.4194	0.399	9	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.4461	0.000	1	92.4461	0.000	1	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2O){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.4667	0.663	2	92.4667	0.439	2	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.3131	0.288	3	92.3131	0.083	3	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0595	0.258	2	92.0595	0.066	2	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]HH){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.7527	0.000	1	91.7527	0.000	1	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	93.8313	0.000	1	93.8313	0.000	1	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CC[3x6]2O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CC[3x6]2O){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	93.7663	0.000	1	93.7663	0.000	1	92.1851	0.660	37	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]O)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]C)(C[5a]N[5a]O){1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O){1|C<4>,1|S<2>}	91.5097	0.000	1	91.5097	0.000	1	91.5097	0.000	1	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2O){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<4>}	91.1659	0.252	3	91.1659	0.063	3	91.1659	0.063	3	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|Br<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(PBCC){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	93.1750	0.000	1	93.1750	0.000	1	91.6980	0.872	6	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2Cl)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2Cl){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	90.9286	0.075	3	90.9286	0.006	3	91.6980	0.872	6	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]Ru2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]Ru2){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	92.1136	0.208	2	92.1136	0.043	2	91.6980	0.872	6	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	90.0794	0.193	3	90.0794	0.037	3	90.0645	0.026	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]S){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	90.0199	0.000	1	90.0199	0.000	1	90.0645	0.026	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	C[5a](C[5a]B[5,5]C[5a])(S[5a]C[5a])(SiC[6a]2O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){1|B<4>,1|H<1>}	C[5a](C[5a]B[5,5]C[5a])(S[5a]C[5a])(SiC[6a]2O){1|N<4>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<4>,1|B<4>}	93.1276	0.000	1	93.1276	0.000	1	93.2574	0.067	9	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){2|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,3|C<3>}	93.2737	0.272	8	93.2737	0.074	8	93.2574	0.067	9	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]I)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]I){2|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){1|I<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(I){1|Si<4>,3|C<3>}	93.2203	0.370	4	93.2203	0.137	4	93.2203	0.137	4	92.1744	1.214	104	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:B-4:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2F){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|H<1>}	93.7799	0.230	4	93.7799	0.053	4	93.7799	0.053	4	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){2|C<4>}	92.4440	0.000	1	92.4440	0.000	1	92.7739	0.245	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	92.9648	0.554	4	92.9648	0.307	4	92.7739	0.245	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	92.8750	0.000	1	92.8750	0.000	1	92.7739	0.245	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	92.2390	0.000	1	92.2390	0.000	1	92.7739	0.245	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	92.1873	0.326	2	92.1873	0.106	2	92.0428	0.077	5	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	92.1898	0.000	1	92.0795	0.024	2	92.0428	0.077	5	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	91.9692	0.000	1	92.0795	0.024	2	92.0428	0.077	5	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	91.6805	0.000	1	91.6805	0.000	1	92.0428	0.077	5	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]O)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<4>,1|H<1>}	91.1793	0.000	1	91.1793	0.000	1	91.1793	0.000	1	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SAu)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH){2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SAu){2|C<4>}	91.4194	0.208	2	91.4194	0.043	2	91.5677	0.040	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SNi)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH){2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SNi){2|C<4>}	91.4852	0.040	2	91.4852	0.002	2	91.5677	0.040	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SAu)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]S){1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SAu){2|C<4>}	91.7216	0.185	3	91.7216	0.034	3	91.5677	0.040	7	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	N[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]HH)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	S[5a](C[5a]C[5a]C)(C[5a]N[5a]N){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]HH){1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<4>,1|O<1>}	91.5570	0.338	2	91.5570	0.114	2	91.5570	0.114	2	92.3084	0.763	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:B-3:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|B<3>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<3>,1|C<4>}	93.5609	0.000	1	93.5609	0.000	1	93.5609	0.000	1	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|C<4>}	92.8095	0.000	1	92.8095	0.000	1	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	92.0583	0.000	1	92.0583	0.000	1	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	91.8989	0.000	1	91.8989	0.000	1	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	92.3042	0.139	3	92.3042	0.019	3	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	92.0198	0.414	3	92.0198	0.171	3	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	92.6564	0.374	5	92.6564	0.140	5	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	92.0465	0.000	1	91.9647	0.013	2	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	91.8830	0.000	1	91.9647	0.013	2	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	92.3512	0.499	14	92.3512	0.249	14	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	92.1128	0.083	4	92.1128	0.007	4	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	91.6474	0.000	1	91.6474	0.000	1	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	92.7191	0.000	1	92.7191	0.000	1	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	93.0490	0.521	6	93.0490	0.271	6	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	92.3026	0.395	2	92.3026	0.156	2	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	92.0596	0.218	10	92.0596	0.047	10	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	92.1309	0.022	2	92.1309	0.000	2	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	92.5992	0.254	2	92.5992	0.064	2	92.3386	0.222	58	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]H){2|C<4>}	92.8486	0.000	1	92.8486	0.000	1	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	92.0845	0.000	1	92.0845	0.000	1	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){2|C<4>}	91.3698	0.183	2	91.3698	0.034	2	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<4>}	91.9326	0.000	1	91.9326	0.000	1	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCCH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCCH){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|C<4>}	92.1353	0.077	2	92.1353	0.006	2	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<4>,1|H<1>}	90.5413	0.000	1	90.5413	0.000	1	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NCH){1|C<4>,1|H<1>}	91.6067	0.282	10	91.6067	0.080	10	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]N){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<4>,1|H<1>}	92.3338	0.052	2	92.3338	0.003	2	91.7576	0.265	20	92.2070	0.315	79	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[4,5a]-3:S[5a]-2:Si-4:	C[4,5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[4,5a]Si)2	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3)	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[4,5a]Si)2{2|C<3>}	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	96.5231	0.000	1	96.5231	0.000	1	96.5231	0.000	1	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:C-4:	C[5,5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5,5a]C)2	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CC[5a]CC)	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CC[5a]CC)	S[5a](C[5a]C[5,5a]C)2{2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CC[5a]CC){2|H<1>,3|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CC[5a]CC){2|H<1>,3|C<4>}	93.8425	0.000	1	93.8425	0.000	1	93.8425	0.000	1	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5,5a]Si)2	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]Si)2{1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(SiC3){2|Si<4>,2|C<3>}	95.4967	0.413	3	95.4967	0.170	3	95.5327	0.119	4	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5,5a]-3:S[5a]-2:Si-4:	C[5,5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5,5a]Si)2	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]Si)2{1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(SiC3){2|Si<4>,1|C<2>,1|C<3>}	95.6407	0.000	1	95.6407	0.000	1	95.5327	0.119	4	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,5a]-3:S[5a]-2:Si-4:	C[5a,5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a,5a]Si)2	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(SiC3)	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,5a]Si)2{1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,1|C<3>,2|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	96.1768	0.531	2	96.1768	0.282	2	96.1768	0.282	2	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-4:	C[5a,6]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6]C)2	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a,6]C)2{1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3){1|C<3>,1|S<4>,3|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3){1|C<3>,3|C<4>}	93.7658	0.000	1	93.7658	0.000	1	93.8406	0.011	2	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6]-3:S[5a]-2:C-4:	C[5a,6]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6]C)2	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(CH3)	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a,6]C)2{2|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	93.9154	0.000	1	93.9154	0.000	1	93.8406	0.011	2	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-4:	C[5a,6a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6a]C)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a,6a]C)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH){1|C<4>,3|C<3>}	94.8104	0.221	2	94.8104	0.049	2	93.6600	0.250	15	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-4:	C[5a,6a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6a]C)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a,6a]C)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CH3){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CH3){1|C<4>,3|C<3>}	93.5768	0.198	6	93.5768	0.039	6	93.6600	0.250	15	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:C-4:	C[5a,6a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6a]C)2	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a,6a]C)2{2|S<2>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	93.4027	0.132	7	93.4027	0.017	7	93.6600	0.250	15	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a,6a]Si)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a,6a]Si)2{2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(SiC3){1|Si<4>,3|C<3>}	97.3524	0.000	1	97.3524	0.000	1	97.0674	0.162	2	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:S[5a]-2:Si-4:	C[5a,6a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a,6a]Si)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC)	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a,6a]Si)2{2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC){1|Si<4>,1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(SiSiCC){1|Si<4>,1|C<3>,1|N<2>}	96.7824	0.000	1	96.7824	0.000	1	97.0674	0.162	2	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5,6]C[5a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|P<4>}	C[5a](C[5a]C[5,6]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|P<4>,2|C<4>}	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.1603	0.000	1	93.1603	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.0782	0.449	10	93.1022	0.126	30	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.1023	0.300	12	93.1022	0.126	30	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.1208	0.416	4	93.1022	0.126	30	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.1434	0.328	4	93.1022	0.126	30	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3)	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CC3)	S[5a](C[5a]C[5a]C)2{1|Cl<1>,1|B<3>}	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(CC3){1|B<3>,1|C<4>}	94.1499	0.000	1	94.1499	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CC[6a]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C)2{1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|C<4>}	93.7486	0.000	1	93.7486	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC3)	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3)	S[5a](C[5a]C[5a]C)2{1|B<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC3){1|B<3>,1|C<4>}	C[5a](C[5a]C[5a]B)(S[5a]C[5a])(CC3){2|C<4>}	93.6638	0.000	1	93.6638	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<4>}	93.0671	0.174	2	93.2175	0.114	12	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.5239	0.218	5	93.2175	0.114	12	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<4>}	92.9713	0.230	5	93.2175	0.114	12	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.3905	0.124	6	93.3905	0.015	6	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHHS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	S[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){2|C<4>}	92.1410	0.000	1	92.1410	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.2735	1.218	34	93.2847	0.689	80	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.2807	0.103	3	93.2847	0.689	80	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.6745	0.000	1	93.2847	0.689	80	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.3168	0.371	33	93.2847	0.689	80	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.0605	0.256	7	93.2847	0.689	80	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.5405	0.098	2	93.2847	0.689	80	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	92.0993	0.137	5	92.0993	0.019	5	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|C<4>}	92.7265	0.000	1	92.7265	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.1456	0.329	2	93.3233	0.040	8	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){2|C<4>}	93.3402	0.101	4	93.3233	0.040	8	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){2|C<4>}	93.4673	0.193	2	93.3233	0.040	8	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.3988	0.000	1	93.0490	0.097	7	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	93.4334	0.000	1	93.0490	0.097	7	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	92.9022	0.225	5	93.0490	0.097	7	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<4>,1|H<1>}	93.0189	0.072	2	93.0189	0.005	2	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	92.9759	0.000	1	92.9759	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	92.5409	0.000	1	92.5409	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	92.3874	0.072	3	92.3874	0.005	3	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	93.1365	0.460	24	93.1365	0.211	24	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	92.7342	0.179	2	92.7342	0.032	2	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	91.9020	0.250	4	91.9020	0.063	4	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	92.5001	0.000	1	92.5001	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){1|C<4>,1|H<1>}	92.3483	0.000	1	92.3483	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|I<1>}	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3){1|C<4>,1|I<1>}	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3){1|C<4>,1|I<1>}	94.1841	0.000	1	94.1841	0.000	1	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)2{2|P<4>}	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3){1|C<4>,1|P<4>}	93.6170	0.331	11	93.6170	0.110	11	93.1644	0.443	205	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|C<4>}	94.0329	0.000	1	94.0329	0.000	1	94.0329	0.000	1	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Ge-4:	C[5a]-3:S[5a]-2:Ge-4:	S[5a](C[5a]C[5a]Ge)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeC[5a]CC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeC[5a]CC)	S[5a](C[5a]C[5a]Ge)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeC[5a]CC){1|Ge<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeC[5a]CC){1|Ge<4>,1|H<1>}	94.2400	0.196	2	94.2400	0.038	2	94.2400	0.038	2	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPtCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPtCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|H<1>,1|P<4>}	92.6262	0.000	1	92.6262	0.000	1	92.6262	0.000	1	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)2	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)2{1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){1|Br<1>,1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|Si<4>,1|C<3>}	95.6221	0.052	2	95.6221	0.003	2	94.9133	0.307	12	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3)	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)2{1|Br<1>,1|S<2>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(SiC3){1|Si<4>,1|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SiC3){1|Br<1>,1|Si<4>}	95.2779	0.041	2	95.2779	0.002	2	94.9133	0.307	12	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)2{1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|C<4>}	94.6029	0.684	4	94.6029	0.468	4	94.9133	0.307	12	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO)	S[5a](C[5a]C[5a]Si)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO){1|Si<4>,1|H<1>}	94.4281	0.000	1	94.4281	0.000	1	94.9133	0.307	12	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:2:4:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)2{2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	94.7734	0.086	3	94.7734	0.007	3	94.9133	0.307	12	93.4047	0.855	248	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]O)	C[5a](C[5]C[5]S[5])(C[5a]S[5a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	96.4224	0.191	2	96.4224	0.036	2	96.4224	0.036	2	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]H){3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<3>}	89.6420	0.100	2	89.6420	0.010	2	89.6420	0.010	2	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]2)(C[5a]S[5a]O)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]2)(C[5a]S[5a]O){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	97.9056	0.000	1	97.9056	0.000	1	97.9056	0.000	1	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|C<3>,2|F<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	89.4619	0.000	1	89.4619	0.000	1	89.4619	0.000	1	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[5a](C[5a]C[6a]S[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|H<1>,4|C<3>}	C[5a](S[5a]C[5a])2(O){2|C<3>}	97.5136	0.532	2	97.5136	0.283	2	97.4232	0.109	4	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){3|C<3>}	C[5a](C[5a]S[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](S[5a]C[5a])2(O){2|C<3>}	97.2596	0.000	1	97.2596	0.000	1	97.4232	0.109	4	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|H<1>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	97.4061	0.000	1	97.4061	0.000	1	97.4232	0.109	4	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|C<3>,1|H<1>}	89.9401	0.302	3	89.9401	0.091	3	89.9401	0.091	3	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|O<1>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	95.9292	0.000	1	96.1217	0.074	2	96.1217	0.074	2	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a]-2:S[5a]-2:O-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(O)	S[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]O){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	C[5a](S[5a]C[5a])2(O){1|C<3>,1|H<1>}	96.3143	0.000	1	96.1217	0.074	2	96.1217	0.074	2	94.0835	13.673	15	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NN){2|C<3>}	88.8524	0.000	1	88.8524	0.000	1	88.8524	0.000	1	88.1515	0.299	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	88.1173	0.048	2	88.1173	0.002	2	88.1173	0.002	2	88.1515	0.299	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-2:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>,2|N<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC){1|C<4>,1|N<3>}	87.5190	0.000	1	87.5190	0.000	1	87.5190	0.000	1	88.1515	0.299	4	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5a]-2:	S[5a]-2:S[5a]-2:C[5]-3:	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a])	C[5a](S[5a]C[5a])2(C[5]S[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){2|Se<2>,1|O<1>,2|S<2>}	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a]){3|C<3>}	C[5a](S[5a]C[5a])2(C[5]S[5]2){1|O<1>,3|C<3>}	96.5917	0.243	2	96.5917	0.059	2	96.5917	0.059	2	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]2){2|C<3>}	88.9749	0.000	1	88.9749	0.000	1	89.7144	0.792	4	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCC){2|C<3>}	88.9267	0.000	1	88.9267	0.000	1	89.7144	0.792	4	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]N){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	90.4779	0.204	2	90.4779	0.042	2	89.7144	0.792	4	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N[6]-3:	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]N[5a]N[6])(C[5a]C[5a]2){1|S<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	88.9907	0.192	2	88.9907	0.037	2	88.9907	0.037	2	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){2|C<3>}	89.6508	0.303	2	89.6508	0.092	2	89.6508	0.092	2	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]H){1|C<3>,1|N<3>}	87.2853	0.000	1	87.2853	0.000	1	87.5081	0.099	2	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<3>,1|N<3>}	87.7309	0.000	1	87.7309	0.000	1	87.5081	0.099	2	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:P-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N)	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]P)(C[5a]N[5a]N){1|H<1>}	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a]){1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|H<1>,1|P<3>}	89.6941	0.137	2	89.6941	0.019	2	89.6941	0.019	2	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<3>,1|C<4>}	88.6208	0.023	2	88.6208	0.001	2	88.5203	0.034	6	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NC[6a]C){1|C<3>,1|C<4>}	88.4700	0.215	4	88.4700	0.046	4	88.5203	0.034	6	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	87.7270	0.000	1	87.7270	0.000	1	87.2526	0.301	4	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NCH){1|C<4>,1|N<3>}	86.8078	0.330	2	86.8078	0.109	2	87.2526	0.301	4	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N){1|C<3>,1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C[5])(S[5a]C[5a]){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(NHH){1|C<4>,1|N<3>}	87.6678	0.000	1	87.6678	0.000	1	87.2526	0.301	4	89.3275	6.015	24	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]C)	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]C){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	89.6930	0.000	1	89.6930	0.000	1	89.6930	0.000	1	90.1857	0.453	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:Si-4:	S[5a](C[5a]N[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Br)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(SiC3)	S[5a](C[5a]N[5a]Si)(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]Br)(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|C<3>,1|N<2>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	91.3207	0.000	1	91.3207	0.000	1	91.3207	0.000	1	90.1857	0.453	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	90.2336	0.000	1	90.2336	0.000	1	90.0252	0.211	4	90.1857	0.453	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	90.2614	0.122	2	89.9557	0.288	3	90.0252	0.211	4	90.1857	0.453	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	2:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|Cl<1>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	89.3444	0.000	1	89.9557	0.288	3	90.0252	0.211	4	90.1857	0.453	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	B-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){2|H<1>}	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|H<1>}	92.9144	0.000	1	92.9144	0.000	1	92.9144	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]S[5a])(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]H){1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]S[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|N<3>,1|O<1>,2|C<3>}	93.6054	0.000	1	93.6054	0.000	1	93.6054	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)	C[5a](C[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H){4|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5a]C[5a]){3|H<1>,5|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|O<1>,3|C<3>}	93.5191	0.177	2	93.5158	0.012	4	93.5158	0.012	4	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H)	C[5a](C[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]H){4|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[6a]C[6a]2)(S[5a]C[5a]){3|H<1>,5|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){4|C<3>}	93.5125	0.075	2	93.5158	0.012	4	93.5158	0.012	4	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|Se<2>,1|C<3>,2|H<1>}	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.4475	0.217	4	91.4475	0.047	4	89.5607	17.835	5	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	82.0135	0.000	1	82.0135	0.000	1	89.5607	17.835	5	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|Se<2>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.6241	0.000	1	90.6241	0.000	1	90.6241	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3941	0.413	4	92.3941	0.171	4	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Se<2>,1|C<3>,2|H<1>}	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|Se<2>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.8459	0.000	1	93.8459	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.7752	0.000	1	92.7752	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1846	0.328	7	92.1846	0.108	7	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9109	0.000	1	91.9109	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<3>,2|H<1>}	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|P<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6837	0.366	8	92.6428	0.270	13	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<4>,2|H<1>}	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Os<4>,1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6658	0.838	4	92.6428	0.270	13	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|P<4>,2|H<1>}	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2238	0.000	1	92.6428	0.270	13	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5887	0.000	1	92.5887	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]C)(S[5a]C[5a]){1|S<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.6365	0.000	1	91.6365	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2957	0.000	1	92.0828	0.091	2	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8699	0.000	1	92.0828	0.091	2	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,1|O<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.1432	0.000	1	91.1432	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.1947	0.000	1	92.0861	0.477	5	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5220	0.121	2	92.0861	0.477	5	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9748	0.000	1	92.0861	0.477	5	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2173	0.000	1	92.0861	0.477	5	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0926	0.000	1	92.0926	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.0184	0.640	2	91.0184	0.410	2	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.0916	2.018	3	92.5805	2.064	6	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5407	0.000	1	92.5805	2.064	6	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8337	0.527	2	92.5805	2.064	6	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]O[5])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,1|P<4>}	C[5a](C[5]N[5]O[5])(C[5a]C[5a]P)(S[5a]C[5a]){1|Pd<4>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<4>}	91.4071	0.000	1	91.4071	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<2>,1|P<4>,2|H<1>}	C[5a](C[5]N[5]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|W<6>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.2918	0.000	1	91.2918	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5]N[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Al<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0521	0.000	1	92.0521	0.000	1	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Se<2>,1|N<2>,2|H<1>}	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.2030	0.096	2	91.2030	0.009	2	92.2449	0.633	51	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)	C[5a](C[5]C[5,6a]C[5])(C[5a]N[5a]O)(S[5a]C[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]N[5a]O)(S[5a]C[5a]){1|C<4>,1|O<1>,1|S<1>,3|C<3>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	92.5983	0.000	1	92.5983	0.000	1	92.5983	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6,6]-3:C[5a]-3:S[5a]-2:	C[5a,6,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6,6]C[5a])(C[5a]C[5a,6,6]Br)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a,6,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6,6]C[5a])(C[5a]C[5a,6,6]Br){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a,6,6]S[5a])(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>,4|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(S[5a]C[5a])(Br){1|C<3>,1|H<1>,3|C<4>}	91.5712	0.012	2	91.5712	0.000	2	91.5712	0.000	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5,6]P[5])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5])(C[5a]C[5a,6]H){1|C<3>,1|P<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5,6]P[5])(S[5a]C[5a]){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.9632	0.111	2	92.9632	0.012	2	92.9632	0.012	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]Br)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]Br){1|C<3>,1|S<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	91.6085	0.000	1	91.6085	0.000	1	91.6085	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,1|S<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.7126	0.157	2	92.7126	0.025	2	92.1859	0.415	9	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,1|S<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.7881	0.000	1	92.6901	0.009	3	92.1859	0.415	9	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,1|S<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|C<2>,1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.6799	0.000	1	92.6901	0.009	3	92.1859	0.415	9	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,1|S<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.6024	0.000	1	92.6901	0.009	3	92.1859	0.415	9	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|C<3>,3|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	91.5644	0.541	2	91.5644	0.292	2	92.1859	0.415	9	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]N[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]H){1|N<2>,3|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]N[5a]S[5a])(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	91.5242	0.149	2	91.5242	0.022	2	92.1859	0.415	9	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]Br)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]Br){2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(Br){1|C<3>,1|C<4>,1|O<2>}	91.8776	0.058	2	91.8776	0.003	2	91.8776	0.003	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[5a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.9782	0.307	5	92.9782	0.094	5	92.9194	0.093	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a,6a]C[6a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	93.2130	0.020	2	93.2130	0.000	2	92.9194	0.093	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.8577	0.347	2	92.9120	0.069	3	92.9194	0.093	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	93.0205	0.000	1	92.9120	0.069	3	92.9194	0.093	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<3>,1|N<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	92.7045	0.324	4	92.7045	0.105	4	92.9194	0.093	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:P-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]I)(C[5a]C[5a,6]P)	C[5a](C[5a,6]C[5a,6]O[6])(PC[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]I)(C[5a]C[5a,6]P){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(PC[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|O<2>,1|P<3>}	92.6639	0.250	2	92.6639	0.063	2	92.6639	0.063	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:B-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(BC[5a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B)(C[5a]C[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(BC[5a]C[5])(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	92.2226	0.165	2	92.2226	0.027	2	92.2226	0.027	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.1883	0.000	1	91.1883	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	90.9585	0.000	1	90.9585	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	89.9403	0.000	1	89.9403	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	91.0126	0.000	1	91.0126	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.9170	0.000	1	90.8064	0.476	5	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.3909	0.613	2	90.8064	0.476	5	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.1666	0.120	2	90.8064	0.476	5	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	91.2536	0.000	1	91.2536	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){2|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	91.0144	0.000	1	91.0144	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	90.7732	0.402	6	90.9800	0.222	10	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	90.9863	0.247	2	90.9800	0.222	10	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	91.3533	0.000	1	90.9800	0.222	10	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	91.8351	0.000	1	90.9800	0.222	10	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.8341	0.000	1	90.8341	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.2268	0.324	9	91.2268	0.105	9	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|O<2>}	91.4672	0.000	1	91.4672	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|B<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.1226	0.091	4	91.1226	0.008	4	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]2){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.1363	0.000	1	90.1363	0.000	1	91.0046	0.214	37	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|Cl<1>,1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){2|C<3>}	90.9844	0.242	15	90.9844	0.058	15	90.9844	0.058	15	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|F<1>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6312	0.000	1	92.6312	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1197	0.383	5	92.0857	0.124	6	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9156	0.000	1	92.0857	0.124	6	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5156	0.321	6	91.5156	0.103	6	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.3299	0.302	2	93.3299	0.091	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.2076	0.000	1	93.2076	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	92.1569	0.000	1	92.1569	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	92.9627	0.000	1	92.9627	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|S<2>}	C[5a](C[5a]C[5a,6]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	92.1290	0.000	1	92.1290	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.6693	0.000	1	91.1669	0.505	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	90.6646	0.000	1	91.1669	0.505	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1620	0.375	3	92.1620	0.140	3	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3173	0.000	1	92.3173	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	92.3244	0.101	4	92.3244	0.010	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O[5a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	91.7816	0.224	4	91.7816	0.050	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	91.6044	0.312	13	91.6044	0.097	13	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8115	0.450	6	91.7331	0.164	10	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.6874	0.550	2	91.7331	0.164	10	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.6995	0.000	1	91.7331	0.164	10	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.3873	0.000	1	91.7331	0.164	10	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8481	0.000	1	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5219	0.000	1	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4672	0.733	6	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.7668	0.000	1	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.2498	0.256	2	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.7734	0.000	1	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.7746	0.000	1	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4292	0.247	4	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8097	0.000	1	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0417	0.372	2	92.2799	0.375	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.1811	0.000	1	91.1811	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9408	0.000	1	91.5101	0.199	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.6803	0.000	1	91.5101	0.199	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	90.8929	0.000	1	91.5101	0.199	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5262	0.000	1	91.5101	0.199	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){4|C<3>}	91.7014	0.143	4	91.7014	0.020	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	92.0679	0.000	1	92.0679	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	92.4790	0.456	2	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	92.1015	0.257	6	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.8751	0.161	4	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.9131	0.176	4	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.9966	0.000	1	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	92.9013	0.000	1	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	93.1185	0.081	2	92.1927	0.205	20	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	93.1094	0.000	1	92.9927	0.018	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	92.9358	0.000	1	92.9927	0.018	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	92.9629	0.188	2	92.9927	0.018	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Cl)(S[5a]C[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){2|Cl<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Cl)(S[5a]C[5a]){2|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	92.9445	0.000	1	92.9445	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Ge)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Ge<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Ge)(S[5a]C[5a]){1|Ge<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ge<4>,1|C<3>}	91.7747	0.132	2	91.7747	0.018	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9335	0.000	1	91.9335	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	90.9775	0.000	1	92.2165	0.385	68	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2731	0.571	6	92.2165	0.385	68	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2364	0.617	60	92.2165	0.385	68	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9217	0.000	1	92.2165	0.385	68	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	93.1640	0.000	1	93.1640	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Ir)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Ir<6>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Ir)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	91.0491	0.000	1	91.0491	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(S[5a]C[5a]){1|B<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	92.1572	0.000	1	92.1572	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|H<1>,2|C<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	92.4882	0.000	1	92.4882	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	91.7328	0.536	2	91.7328	0.288	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<3>}	91.7346	0.345	2	91.7346	0.119	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Pd)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Pd)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	91.2681	0.000	1	91.2681	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Ru)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|Ru<6>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Ru)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<6>,1|C<3>}	90.8353	0.000	1	90.8353	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	92.0488	0.284	4	92.0488	0.080	4	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.0405	0.502	3	92.0405	0.252	3	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]O)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]O)(S[5a]C[5a]){1|B<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	92.1558	0.000	1	92.1558	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.4056	0.000	1	91.4056	0.000	1	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.7625	3.359	2	93.7625	11.283	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|O<2>,1|S<4>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<4>}	92.1401	0.058	2	92.1401	0.003	2	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	90.8113	0.022	2	90.9137	0.032	3	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.1185	0.000	1	90.9137	0.032	3	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]H){1|N<2>,1|S<2>,2|H<1>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.4816	0.187	3	91.4816	0.035	3	92.0784	0.450	211	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:O-1:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]O)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]S)(S[5a]C[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|S<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]S)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){1|C<3>,1|S<1>}	90.9867	0.289	4	90.9867	0.084	4	90.9867	0.084	4	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|C<3>,1|C<4>,1|O<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<1>}	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	91.6737	0.267	13	91.6737	0.071	13	91.6358	0.086	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:S[5a]-2:S-1:	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S)	S[5a](C[5a]C[5a]2)(C[5a]N[5a]S){1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]O)(S[5a]C[5a]){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(S){1|O<1>,3|C<3>}	91.1422	0.000	1	91.1422	0.000	1	91.6358	0.086	14	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Au)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Au<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Au)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Au<4>,1|C<3>}	90.9925	0.000	1	90.9925	0.000	1	90.4113	0.121	35	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Ir)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ir<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Ir)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	90.2915	0.350	12	90.2915	0.122	12	90.4113	0.121	35	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	90.7058	0.216	5	90.7058	0.047	5	90.4113	0.121	35	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	90.3627	0.322	15	90.3627	0.104	15	90.4113	0.121	35	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Re)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Re<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Re)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Re<6>,1|C<3>}	90.7225	0.000	1	90.7225	0.000	1	90.4113	0.121	35	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]Ru)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Ru<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Ru)(C[6]C[6]N[6])(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<5>,1|C<3>}	90.2127	0.000	1	90.2127	0.000	1	90.4113	0.121	35	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	91.7046	0.000	1	91.7046	0.000	1	91.2958	0.436	3	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	91.0914	0.788	2	91.0914	0.621	2	91.2958	0.436	3	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	92.5764	0.477	2	92.6814	0.106	5	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	92.7513	0.281	3	92.6814	0.106	5	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	91.9171	0.116	2	91.9171	0.013	2	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.7356	0.000	1	92.7356	0.000	1	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1342	0.206	2	92.1342	0.042	2	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|F<1>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2970	0.000	1	92.6958	0.189	19	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6030	0.000	1	92.6958	0.189	19	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6050	0.000	1	92.6958	0.189	19	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,2|F<1>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4191	0.000	1	92.6958	0.189	19	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.8892	0.464	8	92.6958	0.189	19	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5975	0.461	7	92.6958	0.189	19	92.6023	0.195	29	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	91.5419	1.563	5	91.5419	2.443	5	91.6704	1.707	7	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|N<3>}	91.9914	0.423	2	91.9914	0.179	2	91.6704	1.707	7	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	90.5115	0.000	1	90.5115	0.000	1	90.5115	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	92.2199	0.000	1	92.2199	0.000	1	92.2199	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|N<3>,1|P<3>}	92.1827	0.316	2	92.1827	0.100	2	92.1827	0.100	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Br)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Br){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	91.1832	0.382	3	91.1832	0.146	3	91.1832	0.146	3	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Cl)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Cl){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|N<2>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.1001	0.274	2	90.1001	0.075	2	90.1001	0.075	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[5,6]C[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[5,6]C[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	93.5919	0.000	1	93.5919	0.000	1	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	90.3286	0.185	3	90.3286	0.034	3	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1354	0.063	2	92.1354	0.004	2	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9758	0.220	2	91.8904	0.081	7	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9997	0.110	2	91.8904	0.081	7	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5368	0.198	2	91.8904	0.081	7	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2083	0.000	1	91.8904	0.081	7	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|S<2>,2|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1815	0.000	1	92.1815	0.000	1	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4579	0.000	1	92.0660	0.307	2	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.6740	0.000	1	92.0660	0.307	2	91.7747	0.742	16	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	91.4751	0.000	1	91.4751	0.000	1	91.4751	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.3859	0.068	2	90.3859	0.005	2	90.6124	0.069	10	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.5009	0.246	4	90.5009	0.061	4	90.6124	0.069	10	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	90.8372	0.159	4	90.8372	0.025	4	90.6124	0.069	10	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.8252	0.179	6	90.7533	0.063	7	90.7533	0.063	7	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	90.3221	0.000	1	90.7533	0.063	7	90.7533	0.063	7	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9386	0.000	1	91.9386	0.000	1	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9720	0.000	1	91.9720	0.000	1	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.1825	0.020	2	92.1825	0.000	2	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9069	0.183	4	91.9069	0.033	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6042	0.000	2	92.6042	0.000	2	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5691	0.239	4	92.5691	0.057	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8141	0.241	6	91.8141	0.058	6	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5733	0.000	1	92.4485	0.032	3	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2444	0.000	1	92.4485	0.032	3	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.5279	0.000	1	92.4485	0.032	3	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.5328	0.486	3	92.3333	2.571	5	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	95.1163	0.000	1	92.3333	2.571	5	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9520	0.000	1	92.3333	2.571	5	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3814	0.000	1	92.3814	0.000	1	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.9666	0.000	1	92.9666	0.000	1	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3576	0.000	1	92.4705	0.018	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3909	0.000	1	92.4705	0.018	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4754	0.000	1	92.4705	0.018	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.6581	0.000	1	92.4705	0.018	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]Pt)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pt<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]Pt)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	90.9483	0.261	4	90.9483	0.068	4	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3691	0.433	2	92.3691	0.188	2	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2764	0.129	8	92.2764	0.017	8	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	91.9121	0.192	8	91.9121	0.037	8	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.8979	0.789	7	92.8979	0.622	7	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.4787	0.709	2	92.4070	0.267	3	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.2634	0.000	1	92.4070	0.267	3	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.4971	0.000	1	91.9428	0.092	30	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.8633	0.310	4	91.9428	0.092	30	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	92.3881	0.000	1	91.9428	0.092	30	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9692	0.277	12	91.9428	0.092	30	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9260	0.312	8	91.9428	0.092	30	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	91.9770	0.376	4	91.9428	0.092	30	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Pd)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Pd)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	91.0656	0.000	1	91.0656	0.000	1	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]C)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	92.2330	0.000	1	92.2330	0.000	1	92.1188	0.364	98	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	91.3531	0.000	1	91.3531	0.000	1	91.5687	0.093	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]I){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|I<1>}	91.7844	0.000	1	91.7844	0.000	1	91.5687	0.093	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H)	C[5a](N[5]C[5,6a]C[5])(C[5a]C[5a]Ru)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5])(C[5a]C[5a]H){1|Ru<9>,1|H<1>,2|C<3>}	C[5a](N[5]C[5,6a]C[5])(C[5a]C[5a]Ru)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	89.2301	0.254	2	89.2301	0.065	2	89.2301	0.065	2	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Br){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	90.2860	0.000	1	90.2860	0.000	1	90.2860	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	92.4081	1.445	2	92.4081	2.088	2	91.5196	1.750	4	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	90.5808	0.000	1	90.5808	0.000	1	91.5196	1.750	4	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|N<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	90.6816	0.000	1	90.6816	0.000	1	91.5196	1.750	4	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]I)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]I){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|H<1>,1|N<3>}	90.5039	0.447	3	90.5039	0.200	3	90.5039	0.200	3	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	Si-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]H){2|H<1>}	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<3>,1|H<1>}	93.2061	0.000	1	93.2061	0.000	1	93.2061	0.000	1	91.8386	0.934	607	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]S)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6]S){1|C<3>,1|S<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|S<2>,2|C<3>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(SC){1|C<3>,1|C<4>,1|O<2>}	93.1431	0.000	1	93.1431	0.000	1	93.1431	0.000	1	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:S[5a]-2:	C[5]-3:S[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5])	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a])	C[5a](C[5]Se[5]2)(S[5a]C[5a])2	S[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[5]){4|Se<2>,1|O<1>}	C[5a](C[5a]S[5a]O)(C[5]Se[5]2)(S[5a]C[5a]){3|C<3>}	C[5a](C[5]Se[5]2)(S[5a]C[5a])2{1|O<1>,3|C<3>}	96.6128	0.281	4	96.6128	0.079	4	96.6128	0.079	4	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](C[5]C[5]S[5])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]2){1|C<2>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(S[5a]C[5a]){1|N<2>,3|C<3>}	C[5a](C[5]C[5]S[5])(N[5a]C[5a])(S[5a]C[5a]){2|C<2>,2|C<3>}	88.9728	0.449	2	88.9728	0.201	2	88.9728	0.201	2	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|B<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){1|C<2>,1|H<1>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|C<3>}	91.3021	0.185	2	91.3021	0.034	2	91.8952	0.244	17	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	91.7793	0.177	4	91.7793	0.031	4	91.8952	0.244	17	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	92.1808	0.294	7	92.1808	0.087	7	91.8952	0.244	17	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	91.0974	0.000	1	91.0974	0.000	1	91.8952	0.244	17	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|B<4>,1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|P<4>}	92.4948	0.045	2	92.4948	0.002	2	91.8952	0.244	17	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	91.1450	0.000	1	91.1450	0.000	1	91.8952	0.244	17	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	91.9229	0.374	26	91.9229	0.140	26	91.8924	0.160	27	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SNi)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]S){1|C<3>,1|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SNi){1|C<3>,1|H<1>}	91.0988	0.000	1	91.0988	0.000	1	91.8924	0.160	27	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])2(S[5a]C[5a]){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	89.9255	0.098	3	89.9255	0.010	3	89.8172	0.077	5	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	89.6549	0.446	2	89.6549	0.199	2	89.8172	0.077	5	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CC){1|C<4>,1|H<1>,2|C<3>}	92.5521	0.315	3	92.5521	0.099	3	92.5521	0.099	3	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO){1|C<3>,1|H<1>}	90.8230	0.000	1	90.8230	0.000	1	90.8230	0.000	1	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(OC){1|C<4>,1|H<1>,2|C<3>}	91.2377	0.086	4	91.2377	0.007	4	91.2377	0.007	4	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){2|C<3>}	92.8365	0.000	1	92.8365	0.000	1	91.9516	1.670	4	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	92.9111	0.000	1	92.9111	0.000	1	91.9516	1.670	4	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SNi)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(SNi){1|C<3>,1|H<1>}	91.0294	1.267	2	91.0294	1.605	2	91.9516	1.670	4	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(S[5a]C[5a]){2|O<2>,5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	89.9642	0.087	3	89.9642	0.008	3	90.2099	0.117	13	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){5|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,4|C<3>}	90.4878	0.069	2	90.4878	0.005	2	90.2099	0.117	13	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a])(S[5a]C[5a]){3|C<3>,3|H<1>}	90.2325	0.386	8	90.2325	0.149	8	90.2099	0.117	13	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|F<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	90.7999	0.000	1	90.7999	0.000	1	90.7999	0.000	1	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<3>,1|H<1>}	91.3016	0.000	1	90.9403	0.106	3	90.9403	0.106	3	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:O-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]O){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<3>,1|H<1>}	90.7596	0.128	2	90.9403	0.106	3	90.9403	0.106	3	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:N[5a]-2:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a]){1|N<2>,1|O<2>,3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a])(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	90.0885	0.020	2	90.0885	0.000	2	90.0885	0.000	2	91.5828	2.186	87	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]P)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]P){2|H<1>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<3>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|B<3>,1|H<1>}	93.8392	0.000	1	93.8392	0.000	1	93.8392	0.000	1	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.8300	0.000	1	92.8300	0.000	1	93.2194	0.132	18	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	93.1552	0.239	15	93.1552	0.057	15	93.2194	0.132	18	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	93.8951	0.565	2	93.8951	0.319	2	93.2194	0.132	18	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5,5a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5]C[5,5a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.2498	0.000	1	92.2498	0.000	1	91.8978	0.050	6	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.6084	0.000	1	91.6084	0.000	1	91.8978	0.050	6	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<2>,1|S<2>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.9695	0.000	2	91.8821	0.013	4	91.8978	0.050	6	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<4>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.7947	0.096	2	91.8821	0.013	4	91.8978	0.050	6	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.9671	0.425	2	92.9671	0.180	2	92.9875	0.155	4	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	93.0080	0.531	2	93.0080	0.282	2	92.9875	0.155	4	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:B-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<3>,1|H<1>}	93.3172	0.111	2	93.3172	0.012	2	93.3172	0.012	2	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:B[5]-3:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|S<2>,2|O<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2){1|C<3>,3|C<4>}	92.8149	0.132	2	92.8149	0.018	2	92.8149	0.018	2	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5,5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.4159	0.000	1	92.4159	0.000	1	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	91.4555	0.291	2	91.4555	0.085	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	91.4340	0.216	4	91.4340	0.047	4	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.3183	0.070	2	91.9402	0.154	9	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.8322	0.379	7	91.9402	0.154	9	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	92.1028	0.104	2	92.1028	0.011	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW){1|C<3>,1|H<1>}	92.7664	0.000	1	92.7664	0.000	1	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	91.5322	0.298	2	91.5322	0.089	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.9915	0.224	2	91.9915	0.050	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.0294	0.115	2	91.6688	0.112	7	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.3458	0.193	2	91.6688	0.112	7	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	91.6438	0.277	3	91.6688	0.112	7	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	92.0110	0.485	5	92.0110	0.235	5	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	91.9858	0.511	2	91.9858	0.261	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<3>,1|H<1>}	91.5893	0.000	1	91.5893	0.000	1	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	91.6673	0.230	4	91.6673	0.053	4	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	91.7091	0.000	1	91.7091	0.000	1	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW){1|C<3>,1|H<1>}	92.2860	0.000	1	92.2860	0.000	1	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO){1|C<3>,1|H<1>}	92.4720	0.000	1	92.4720	0.000	1	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	91.3533	0.000	1	91.4471	0.018	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	91.5409	0.000	1	91.4471	0.018	2	91.8271	0.169	47	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[5]-3:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	91.7050	0.000	1	91.7050	0.000	1	91.7050	0.000	1	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C[6]-3:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	92.1751	0.451	2	92.1751	0.204	2	92.1751	0.204	2	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){1|C<3>,1|H<1>}	91.8957	0.000	1	91.8957	0.000	1	90.8179	0.570	8	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	91.6530	0.000	1	91.6530	0.000	1	90.8179	0.570	8	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	90.2552	0.200	2	90.4991	0.304	6	90.8179	0.570	8	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]N){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	90.6210	0.659	4	90.4991	0.304	6	90.8179	0.570	8	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){2|C<3>}	91.7534	0.079	2	91.7534	0.006	2	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	92.6203	0.597	5	92.6203	0.356	5	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	92.4397	0.460	9	92.4397	0.211	9	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	92.3272	0.252	4	92.3272	0.064	4	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){1|C<3>,1|H<1>}	91.9753	0.000	1	91.9753	0.000	1	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	92.0148	0.558	5	92.0148	0.312	5	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	92.0765	0.000	1	92.0765	0.000	1	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	91.9633	0.188	10	91.9633	0.035	10	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	91.9345	0.175	2	91.9345	0.031	2	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHO){1|C<3>,1|N<3>}	92.2608	0.000	1	92.2608	0.000	1	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	93.4898	0.031	2	93.4898	0.001	2	92.2558	0.266	42	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	92.1385	0.000	1	92.1838	0.002	3	91.9267	0.071	12	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NHH){2|C<3>}	92.2064	0.040	2	92.1838	0.002	3	91.9267	0.071	12	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	92.0438	0.144	2	92.0438	0.021	2	91.9267	0.071	12	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	91.7893	0.279	6	91.7893	0.078	6	91.9267	0.071	12	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	91.7459	0.000	1	91.7459	0.000	1	91.9267	0.071	12	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N[5]-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5]){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2){1|C<3>,2|C<4>,5|H<1>}	91.8875	0.000	1	91.8875	0.000	1	91.8875	0.000	1	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N[6]-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[6])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[6]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	92.4788	0.000	1	92.4788	0.000	1	92.4788	0.000	1	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	91.9563	0.000	1	91.9563	0.000	1	91.4117	0.593	2	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	90.8671	0.000	1	90.8671	0.000	1	91.4117	0.593	2	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:N-3:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	91.8616	0.266	4	91.8616	0.071	4	91.8616	0.071	4	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:B-3:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]B)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]B){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|H<1>,1|N<3>}	92.1177	0.000	1	92.1177	0.000	1	92.1177	0.000	1	92.1459	0.521	154	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]P)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2S)	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]P){2|H<1>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<4>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2S){1|B<3>,1|H<1>}	93.0439	0.000	1	93.0439	0.000	1	93.0439	0.000	1	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C){1|C<4>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CCHH){1|O<2>,2|C<3>,2|H<1>}	94.7178	0.223	2	94.7178	0.050	2	94.7178	0.050	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<3>,1|H<1>}	93.2659	0.000	1	93.2659	0.000	1	92.6579	0.739	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.0500	0.000	1	92.0500	0.000	1	92.6579	0.739	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(CCCH)	S[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(CCCH){1|C<4>,3|C<3>}	95.4040	0.000	1	95.4040	0.000	1	95.4040	0.000	1	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5,5a]-3:S[5a]-2:	C[5,5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]Si)	C[5a](C[5a]C[5,5a]S[5a])(C[5,5a]C[5,5a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]Si){1|Si<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5,5a]S[5a])(C[5,5a]C[5,5a]2)(S[5a]C[5a]){2|Si<4>,5|C<3>}	C[5a](C[5,5a]C[5,5a]Si[5])(S[5a]C[5a])(SiC3){2|C<4>,3|C<3>}	93.4447	0.062	2	93.4447	0.004	2	93.4447	0.004	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	93.5601	0.000	1	93.5601	0.000	1	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|B<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){1|C<4>,1|H<1>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<3>,1|C<3>}	92.9697	0.000	1	92.4746	0.490	2	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|B<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){1|C<4>,1|H<1>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<4>,1|C<3>}	91.9796	0.000	1	92.4746	0.490	2	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	92.6615	0.000	1	92.6615	0.000	1	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.8238	1.794	5	92.8828	2.164	7	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	93.0305	0.206	2	92.8828	2.164	7	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.4745	0.000	1	92.6795	0.084	2	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.8845	0.000	1	92.6795	0.084	2	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	92.2081	0.000	1	92.2081	0.000	1	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C){1|C<3>,1|H<1>}	92.5923	0.000	1	92.5923	0.000	1	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC){1|C<3>,1|H<1>}	92.3781	0.000	1	92.3781	0.000	1	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|P<4>}	93.3534	0.000	1	93.3739	0.001	2	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|H<1>,1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|P<4>}	93.3945	0.000	1	93.3739	0.001	2	92.8131	0.922	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Ge-4:	S[5a](C[5a]C[5a]Ge)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeGeCC)	S[5a](C[5a]C[5a]Ge)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Ge<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeGeCC){1|C<3>,1|H<1>}	93.4380	0.076	2	93.4380	0.006	2	93.4380	0.006	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW){1|C<3>,1|H<1>}	93.0819	0.243	3	93.0819	0.059	3	92.2993	0.234	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2W)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2W){1|C<3>,1|H<1>}	92.0863	0.338	9	92.0863	0.114	9	92.2993	0.234	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2O)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2O){1|C<3>,1|H<1>}	92.5910	0.211	2	92.5910	0.044	2	92.2993	0.234	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2Se)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2Se){1|C<3>,1|H<1>}	92.2038	0.304	2	92.2038	0.093	2	92.2993	0.234	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PO3)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PO3){1|C<3>,1|H<1>}	91.7589	0.000	1	91.7589	0.000	1	92.2993	0.234	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PSeOO)	S[5a](C[5a]C[5a]2)(C[5a]C[5a]P){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PSeOO){1|C<3>,1|H<1>}	92.0151	0.000	1	92.0151	0.000	1	92.2993	0.234	18	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|B<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	93.8691	0.117	2	93.8691	0.014	2	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	93.7928	0.000	1	93.7928	0.000	1	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|Si<4>,6|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(SiC3){4|C<3>}	93.5260	0.261	6	93.5260	0.068	6	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|Si<4>,1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){2|C<3>}	93.4313	0.170	12	93.4730	0.039	14	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|Si<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){2|C<3>}	93.7232	0.211	2	93.4730	0.039	14	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Bi)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Bi<3>,1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Bi)(S[5a]C[5a]){1|Si<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3){1|Bi<3>,1|C<3>}	92.5440	0.290	2	92.5440	0.084	2	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Bi)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Bi<3>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Bi)(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Bi<3>,1|C<3>}	93.6686	0.000	1	93.6686	0.000	1	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	94.0216	0.045	2	94.0216	0.002	2	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3){1|C<3>,1|H<1>}	93.9538	0.197	2	93.9538	0.039	2	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|C<3>,1|H<1>}	93.6242	0.000	1	93.6242	0.000	1	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Sn)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|Sn<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Sn)(S[5a]C[5a]){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Sn<4>,1|C<3>}	92.8160	0.157	2	92.8160	0.025	2	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]Si)(C[5a]C[5a]2){1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	92.7125	0.233	2	92.7125	0.054	2	93.4485	0.187	35	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Pt<4>,1|C<3>}	90.3906	0.470	2	90.3906	0.221	2	90.9439	0.353	5	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CC)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CC){1|Pt<4>,1|C<3>}	91.5522	0.000	1	91.5522	0.000	1	90.9439	0.353	5	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|Pt<4>,1|C<3>}	91.1931	0.294	2	91.1931	0.086	2	90.9439	0.353	5	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Si)	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC[6a]2C)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]Si){1|Pt<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC[6a]2C){1|Pt<4>,1|C<3>}	91.8854	0.000	1	91.8854	0.000	1	91.8854	0.000	1	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<4>,1|S<2>,2|C<3>}	92.8977	0.047	2	92.8977	0.002	2	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){2|C<3>,2|C<4>}	92.8883	0.000	1	92.8883	0.000	1	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<4>,3|C<3>}	93.1516	0.106	2	93.1516	0.011	2	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	93.0394	0.062	2	93.0394	0.004	2	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	93.1961	0.082	3	93.1961	0.007	3	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	92.9337	0.213	4	93.1067	0.116	34	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	93.1580	0.359	26	93.1067	0.116	34	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|H<1>,1|S<4>,2|C<3>}	93.0814	0.284	2	93.1067	0.116	34	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	92.8110	0.174	2	93.1067	0.116	34	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	92.8112	0.133	7	92.8112	0.018	7	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.7868	0.000	1	92.7868	0.000	1	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.5719	0.000	1	92.8508	0.162	3	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.9903	0.455	2	92.8508	0.162	3	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.6410	0.000	1	92.6410	0.000	1	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|S<2>,3|C<3>}	93.1773	0.608	2	93.1773	0.370	2	93.0396	0.100	58	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]P)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PO3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|P<4>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PO3){1|C<3>,1|H<1>}	91.8628	0.000	1	91.8628	0.000	1	91.8628	0.000	1	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Si<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(SiC3){1|C<4>,1|H<1>,2|C<3>}	94.1861	0.443	2	94.1861	0.196	2	94.1861	0.196	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[6]C[6,6a]C[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6]C[6,6a]C[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.6642	0.000	1	92.6642	0.000	1	92.6642	0.000	1	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.5016	0.125	2	92.6967	0.065	4	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.7755	0.000	1	92.6967	0.065	4	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	93.0082	0.000	1	92.6967	0.065	4	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.4207	0.000	1	92.4207	0.000	1	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	93.1491	0.000	1	93.1491	0.000	1	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	93.1779	0.029	2	93.1779	0.001	2	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	92.8272	0.293	4	92.8272	0.086	4	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	92.3786	0.081	2	92.3786	0.006	2	92.7699	0.108	14	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Si){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<2>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	93.6379	0.625	2	93.6379	0.390	2	93.6379	0.390	2	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|H<1>,1|N<3>}	91.9730	0.200	4	91.9730	0.040	4	91.9730	0.040	4	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]P)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCHO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCHO){1|H<1>,1|N<3>}	91.0200	0.000	1	91.0200	0.000	1	91.3459	0.100	3	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-4:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]P)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPdCO)	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]P){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPdCO){1|H<1>,1|N<3>}	91.5088	0.201	2	91.5088	0.040	2	91.3459	0.100	3	92.9271	0.615	172	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	B[5a]-3:C[5a]-3:S[5a]-2:	B[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]B[5a]C[5a])2	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]B[5a]C[5a])2{2|H<1>,4|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,2|C<3>,2|C<4>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,2|C<3>,2|C<4>}	94.6067	0.000	1	94.6071	0.007	3	94.6071	0.007	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	B[5a]-3:C[5a]-3:S[5a]-2:	B[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]B[5a]C[5a])2	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]B[5a]C[5a])2{2|H<1>,4|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,2|C<3>,2|C<4>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,4|C<3>}	94.6072	0.118	2	94.6071	0.007	3	94.6071	0.007	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]C[6a])	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]C[6a]){2|C<3>,2|H<1>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|B<3>,2|C<3>,3|H<1>}	93.5634	0.071	3	93.5634	0.005	3	93.5634	0.005	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:S[5a]-2:	C-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	93.4400	1.126	4	93.4400	1.268	4	93.4400	1.268	4	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-3:S[5a]-2:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	92.7861	0.114	2	92.7861	0.013	2	92.7861	0.013	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.8697	0.000	1	92.8697	0.000	1	92.8697	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:S[5a]-2:	C[5,5a]-3:C[5]-3:S[5a]-2:	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[5])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]S[5a])(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5]C[5,5]Si[5])(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[5]){1|Si<2>,1|S<2>,2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]S[5a])(S[5a]C[5a]){2|H<1>,3|C<3>,3|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5]C[5,5]Si[5])(S[5a]C[5a]){2|H<1>,3|C<3>,3|C<4>}	92.9265	0.000	1	92.9265	0.000	1	92.9265	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[5a]-3:S[5a]-2:	C[5,5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5,5a]C[5a])2	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[5a])2{2|S<2>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	94.7133	0.290	4	94.7133	0.084	4	94.7133	0.084	4	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5,5a]C[6a])2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2{6|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|H<1>,5|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,6|C<3>}	94.0438	0.000	1	94.0438	0.000	1	94.0272	0.303	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5,5a]C[6a])2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2{2|C<4>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){2|C<4>,3|C<3>,4|H<1>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){2|C<4>,3|C<3>,4|H<1>}	93.4691	0.000	1	94.0189	0.605	2	94.0272	0.303	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:S[5a]-2:	C[5,5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5,5a]C[6a])2	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5,5a]C[6a])2{6|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	94.5688	0.000	1	94.0189	0.605	2	94.0272	0.303	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:S[5a]-2:	C[5]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[5])2	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])2{2|Se<2>,2|C<3>,2|S<2>}	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	93.3386	0.000	1	93.3386	0.000	1	93.3386	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6]C[5a])2	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[5a])2{2|C<3>,2|O<2>,2|S<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,1|S<2>,3|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,1|S<2>,3|C<3>}	92.7183	0.000	1	92.7183	0.000	1	92.6039	0.026	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6]C[5a])2	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[5a])2{2|C<3>,4|S<2>}	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,1|S<2>,3|C<3>}	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]C[5a,6]S[5a])(S[5a]C[5a]){1|C<4>,1|O<2>,1|S<2>,3|C<3>}	92.4895	0.000	1	92.4895	0.000	1	92.6039	0.026	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[6a]-3:S[5a]-2:	C[5a,6]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6]C[6a])2	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[6a])2{2|C<3>,2|N<2>,2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a,6]C[5a,6]O[6])(C[6a]C[6a]N[6a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	92.4733	0.150	6	92.4733	0.022	6	92.4733	0.022	6	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[5a])2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[5a])2{1|N<2>,1|N<3>,2|C<3>,2|S<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	94.1844	0.000	1	93.7198	0.432	2	93.7198	0.432	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:S[5a]-2:	C[5a,6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[5a])2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[5a])2{2|C<3>,2|N<3>,2|S<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]S[5a])(S[5a]C[5a]){1|N<3>,2|H<1>,4|C<3>}	93.2551	0.000	1	93.7198	0.432	2	93.7198	0.432	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	C[5a,6a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[6a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[6a])2{6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){3|H<1>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){3|H<1>,5|C<3>}	94.5353	0.000	1	94.5353	0.000	1	94.5353	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:C-3:S[5a]-2:	S[5a](C[5a]C[5a]C)2	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	92.1484	0.869	14	92.1484	0.756	14	92.1484	0.756	14	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	B-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,2|C<3>,2|H<1>}	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	93.3918	0.000	1	93.3918	0.000	1	93.3918	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	B[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]B[5a]C[5a])(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,2|C<3>,2|H<1>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	93.3479	0.291	3	93.3479	0.084	3	93.3479	0.084	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	91.9322	0.842	8	91.9322	0.709	8	91.9322	0.709	8	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	92.4823	0.540	12	92.4823	0.292	12	92.4823	0.292	12	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|N<3>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.9941	0.000	1	91.9941	0.000	1	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a,6a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.6059	0.000	1	91.6059	0.000	1	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|S<2>,2|C<3>,2|H<1>}	92.6893	0.105	2	92.6893	0.011	2	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.0456	0.183	5	92.0456	0.033	5	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	92.1751	0.000	1	92.1121	0.048	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.0806	0.300	2	92.1121	0.048	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|C<3>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.2599	0.000	1	92.2599	0.000	1	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|C<3>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.1624	0.649	2	92.1624	0.422	2	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	92.6129	0.000	1	92.6129	0.000	1	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|O<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.7814	0.000	1	91.7814	0.000	1	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|C<4>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	92.3485	0.133	3	92.3485	0.018	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|C<4>,1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	92.0931	0.372	8	92.1362	0.116	10	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|C<4>,1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,3|C<3>}	92.3084	0.011	2	92.1362	0.116	10	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|B<3>,1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.6759	0.000	1	92.4287	0.122	2	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|B<4>,1|H<1>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.1814	0.000	1	92.4287	0.122	2	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	92.5169	0.380	4	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	92.8886	0.125	3	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.5453	0.502	2	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<3>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<3>,3|C<3>}	92.3016	0.000	1	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	92.2176	0.000	1	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.3006	0.325	2	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.0914	0.315	41	92.1980	0.139	54	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|H<1>,1|P<4>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|Ir<6>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<4>,3|C<3>}	92.6495	0.000	1	92.5394	0.010	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|H<1>,1|P<4>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|Pd<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<4>,3|C<3>}	92.4594	0.000	1	92.5394	0.010	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{1|H<1>,1|P<4>,2|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|Ru<6>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<4>,3|C<3>}	92.5093	0.000	1	92.5394	0.010	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,4|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	92.4982	0.548	4	92.4982	0.300	4	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|H<1>,2|N<2>,2|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	90.9280	0.000	1	90.9280	0.000	1	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|C<3>,2|N<2>,2|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,1|S<2>,4|C<3>}	91.7981	0.245	3	91.7981	0.060	3	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)2	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)2{2|H<1>,2|N<2>,2|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	90.9941	0.122	2	90.9941	0.015	2	92.1657	0.178	99	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)2(S[5a]C[5a])	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Pt<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]2)2(S[5a]C[5a]){1|Pt<4>,1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]Pt)(C[6]C[6]N[6])(S[5a]C[5a]){1|H<1>,4|C<3>}	90.8180	0.220	3	90.8180	0.048	3	90.7615	0.045	4	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Pd<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pd<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]Pd)(C[6]C[6]N[6])(S[5a]C[5a]){2|H<1>,3|C<3>}	90.5918	0.000	1	90.5918	0.000	1	90.7615	0.045	4	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.9471	0.522	2	92.9471	0.272	2	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	92.1716	0.129	2	92.1716	0.017	2	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|B<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(S[5a]C[5a]){1|H<1>,1|P<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|B<4>,2|H<1>,3|C<3>}	92.0220	0.121	2	92.0220	0.015	2	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	92.5226	0.000	1	92.3576	0.043	26	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	92.4073	0.155	2	92.3576	0.043	26	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.3461	0.215	23	92.3576	0.043	26	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){1|B<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	93.2069	0.250	2	93.2069	0.063	2	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	91.6776	0.000	1	91.6776	0.000	1	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	91.7394	0.379	2	91.7394	0.144	2	92.3554	0.146	37	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	90.6105	0.000	1	90.6105	0.000	1	90.6105	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[6]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Pt<4>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pt<4>,1|H<1>,3|C<3>}	C[5a](C[6]C[5,6]N[6])(C[5a]C[5a]Pt)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	90.5285	0.000	1	90.5285	0.000	1	90.5285	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	92.3514	0.000	1	92.3514	0.000	1	91.7765	0.217	5	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.6328	0.389	4	91.6328	0.151	4	91.7765	0.217	5	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5]N[5]S[5])(C[5a]C[5a]Ir)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|Ir<6>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Ir<6>,2|H<1>,3|C<3>}	C[5a](C[5]N[5]S[5])(C[5a]C[5a]Ir)(S[5a]C[5a]){1|H<1>,3|C<3>}	90.4562	0.245	2	90.4562	0.060	2	90.4562	0.060	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(S[5a]C[5a]){1|H<1>,6|C<3>}	92.0460	0.139	4	92.0460	0.019	4	92.2886	0.114	16	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.3640	0.417	7	92.3695	0.121	12	92.2886	0.114	16	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.3406	0.297	4	92.3695	0.121	12	92.2886	0.114	16	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.5234	0.000	1	92.3695	0.121	12	92.2886	0.114	16	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|C<4>,4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	92.6050	0.071	2	92.6050	0.005	2	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	92.6133	0.000	1	92.6133	0.000	1	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]C[5])(C[6a]C[6a]2)(S[5a]C[5a]){1|Fe<10>,2|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	92.6742	0.100	2	92.6742	0.010	2	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,6|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,6|C<3>}	92.8833	0.000	1	92.9871	0.014	4	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{6|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,6|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,6|C<3>}	93.0216	0.118	3	92.9871	0.014	4	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	93.0090	0.084	2	92.9110	0.136	28	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	92.4515	0.133	2	92.9110	0.136	28	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	93.1318	0.169	4	92.9110	0.136	28	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.5984	0.203	2	92.9110	0.136	28	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.9368	0.396	18	92.9110	0.136	28	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	94.3045	0.090	2	94.3045	0.008	2	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	93.0730	0.132	2	93.0730	0.017	2	92.9605	0.200	41	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	91.2987	0.246	6	91.2987	0.060	6	91.2987	0.060	6	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	90.8946	0.112	2	90.8946	0.012	2	90.8946	0.012	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:N[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2{2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	89.8947	0.258	3	89.8947	0.066	3	89.8947	0.066	3	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<3>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	92.2351	0.000	1	92.2351	0.000	1	92.2351	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6]-3:C[5a]-3:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<3>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.8351	0.000	1	91.8351	0.000	1	91.8351	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	93.3849	0.000	1	93.3849	0.000	1	93.3849	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	92.6164	0.000	1	92.6164	0.000	1	92.6454	0.002	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|H<1>,4|C<3>}	92.6743	0.000	1	92.6743	0.000	1	92.6454	0.002	2	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.3203	0.456	2	92.3203	0.208	2	92.0400	0.440	11	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	92.0900	0.507	2	92.3653	0.130	5	92.0400	0.440	11	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.5488	0.076	3	92.3653	0.130	5	92.0400	0.440	11	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	90.8242	0.017	2	90.8242	0.000	2	92.0400	0.440	11	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.1387	0.000	1	92.1626	0.001	2	92.0400	0.440	11	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	92.1864	0.000	1	92.1626	0.001	2	92.0400	0.440	11	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	93.8008	0.007	2	93.8008	0.000	2	92.4933	1.054	6	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[6a]-3:C[5a]-3:S[5a]-2:	C[6a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])2	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])2{2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	91.8396	0.219	4	91.8396	0.048	4	92.4933	1.054	6	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	N[5a]-3:C[5a]-3:S[5a]-2:	N[5a]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[5a])2{2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	90.1292	0.000	1	90.1292	0.000	1	90.1292	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	N[6]-3:C[5a]-3:S[5a]-2:	N[6]-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]N[6])2	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]N[6])2{2|H<1>,4|C<3>}	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	90.9700	0.000	1	90.9700	0.000	1	90.9700	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	Si-3:C[5a]-3:S[5a]-2:	Si-3:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]Si)2	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]Si)2{2|H<1>}	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<3>,1|H<1>}	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<3>,1|H<1>}	94.4157	0.000	1	94.4157	0.000	1	94.4157	0.000	1	92.3743	0.724	313	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	3:4:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6]-4:S[5a]-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|Br<1>,1|C<3>,1|S<2>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Br)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(S[5a]C[5a]){1|Br<1>,1|C<3>,2|C<4>}	92.8766	0.000	1	92.8766	0.000	1	92.8766	0.000	1	92.8766	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	B-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](BC[6a]2N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]2)(C[5a]C[5a]B){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|H<1>}	C[5a](BC[6a]2N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	93.3999	0.000	1	93.3999	0.000	1	93.3999	0.000	1	92.9668	0.559	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	B[5,5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]C)(S[5a]C[5a])	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]2){1|C<3>,1|C<4>,1|H<1>,1|N<4>,1|S<2>,2|O<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]C)(S[5a]C[5a]){1|H<1>,3|C<3>,3|C<4>}	93.2603	0.419	2	93.2603	0.176	2	93.2603	0.176	2	92.9668	0.559	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	B[5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](B[5]C[5]2N[6])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]2){1|N<3>,1|S<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|H<1>}	C[5a](B[5]C[5]2N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,7|C<3>}	94.0193	0.000	1	94.0193	0.000	1	94.0193	0.000	1	92.9668	0.559	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[6]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[6]C[6,6a]2H)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2){1|S<2>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[6]C[6,6a]2H)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	91.9530	0.457	2	91.9530	0.209	2	91.9530	0.209	2	92.9668	0.559	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:S[5a]-2:	C-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	92.9444	0.062	2	92.9444	0.004	2	92.9444	0.004	2	92.9668	0.559	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5a]N[5a]C)(C[5]C[5]2H)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]C)(C[5]C[5]2H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	89.1298	0.000	1	89.1298	0.000	1	89.1298	0.000	1	89.1298	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C-4:S[5a]-2:	C[5a,6]-3:S[5a]-2:I-1:	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I)	C[5a](C[5a,6]C[5a,6]O[6])(CC[5a]C[6a]H)(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	S[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]I){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(CC[5a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|I<1>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|O<2>,2|C<4>}	92.1793	0.121	2	92.1793	0.015	2	92.1793	0.015	2	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5]-4:S[5a]-2:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	93.5953	0.013	2	93.6485	0.009	3	93.6485	0.009	3	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5]-4:S[5a]-2:	C[5a,6a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|N<3>,2|N<2>}	93.7549	0.000	1	93.6485	0.009	3	93.6485	0.009	3	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C-4:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){1|Pd<4>,1|H<1>}	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6]H)(S[5a]C[5a]){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Pd<4>,1|C<4>}	90.2969	0.000	1	90.2969	0.000	1	90.2969	0.000	1	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[3]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[3])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[3]C[3]2O)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[3])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[3]C[3]2O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.9371	0.000	1	92.9371	0.000	1	92.9371	0.000	1	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	90.8867	0.000	1	90.8867	0.000	1	91.0247	0.016	3	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5a](C[5a]C[5a]H)(C[5]O[5]2C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|C<4>,2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5]O[5]2C)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	91.0937	0.059	2	91.0937	0.004	2	91.0247	0.016	3	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|C<2>,1|S<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.0703	0.000	1	92.6885	0.093	4	92.4035	0.305	6	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.6818	0.000	1	92.6885	0.093	4	92.4035	0.305	6	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.6796	0.000	1	92.6885	0.093	4	92.4035	0.305	6	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|N<3>,3|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.3223	0.000	1	92.6885	0.093	4	92.4035	0.305	6	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.2004	0.000	1	92.2004	0.000	1	92.4035	0.305	6	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[5]O[5]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5]O[5]2H)(S[5a]C[5a]){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.4663	0.000	1	91.4663	0.000	1	92.4035	0.305	6	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9387	0.000	1	92.3733	0.123	6	92.2717	0.128	8	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.5789	0.190	4	92.3733	0.123	6	92.2717	0.128	8	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a]){1|C<4>,2|C<3>,5|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9856	0.000	1	92.3733	0.123	6	92.2717	0.128	8	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(S[5a]C[5a]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.8420	0.000	1	91.8420	0.000	1	92.2717	0.128	8	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(C[6]N[6]2H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[6]N[6]2H)(S[5a]C[5a]){2|H<1>,4|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0922	0.000	1	92.0922	0.000	1	92.2717	0.128	8	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5a]-3:P[3]-4:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]P[3])(C[5a]C[5a]H)	C[5a](C[5a]C[5a]H)(P[3]C[3]2W)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]P[3])(C[5a]C[5a]H){1|W<6>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(P[3]C[3]2W)(S[5a]C[5a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	91.9003	0.248	2	91.9003	0.062	2	91.9003	0.062	2	92.2311	0.704	26	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:4:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5]-4:S[5a]-2:	C[5a,6]-3:C[5]-4:S[5a]-2:	S[5a](C[5a]C[5a,6]C[5])2	C[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]2Fe)(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]2Fe)(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[5])2{2|Fe<10>,2|N<3>,4|C<4>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]2Fe)(S[5a]C[5a]){1|N<3>,2|H<1>,5|C<4>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]2Fe)(S[5a]C[5a]){1|N<3>,2|H<1>,5|C<4>}	93.3261	0.000	1	93.3261	0.000	1	93.1491	0.052	4	93.5825	0.978	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:4:2:	C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5]-4:S[5a]-2:	C[5a,6]-3:C[5]-4:S[5a]-2:	S[5a](C[5a]C[5a,6]C[5])2	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5]2Fe)(S[5a]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5]2Fe)(S[5a]C[5a])	S[5a](C[5a]C[5a,6]C[5])2{2|Fe<10>,2|O<2>,4|C<4>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5]2Fe)(S[5a]C[5a]){1|O<2>,2|H<1>,4|C<4>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5]C[5]2Fe)(S[5a]C[5a]){1|O<2>,2|H<1>,4|C<4>}	93.0900	0.239	3	93.0900	0.057	3	93.1491	0.052	4	93.5825	0.978	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	3:4:2:	3:4:2:	C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5]-4:S[5a]-2:	C[5a,6a]-3:C[5]-4:S[5a]-2:	S[5a](C[5a]C[5a,6a]C[5])2	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]2Fe)(S[5a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]2Fe)(S[5a]C[5a])	S[5a](C[5a]C[5a,6a]C[5])2{2|Fe<10>,2|N<2>,4|C<4>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]2Fe)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]2Fe)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>,3|C<4>}	95.3164	0.000	1	95.3164	0.000	1	95.3164	0.000	1	93.5825	0.978	5	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[3x6]-4:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,3|C<4>,6|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	87.1679	0.040	2	87.1679	0.002	2	87.1951	0.007	4	86.9474	0.159	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[3x6]-4:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N)	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H)	S[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]N){3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,3|C<4>,6|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NC[6a]H){1|C<4>}	87.2223	0.134	2	87.2223	0.018	2	87.1951	0.007	4	86.9474	0.159	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	2:2:3:	C[5a]-3:C[5a]-3:	C[6]-4:N[5a]-2:S[5a]-2:	N[5a]-2:S[5a]-2:N-3:	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)	C[5a](C[6]C[6,6]C[6]C)(N[5a]N[5a])(S[5a]C[5a])	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH)	S[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N){3|C<4>}	C[5a](C[6]C[6,6]C[6]C)(N[5a]N[5a])(S[5a]C[5a]){1|N<3>,3|C<4>,3|H<1>}	C[5a](N[5a]N[5a])(S[5a]C[5a])(NCH){1|C<4>}	86.4520	0.188	2	86.4520	0.035	2	86.4520	0.035	2	86.9474	0.159	6	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,6]N[5a])(C[5a]C[5a]H)	C[5a](C[5,6]C[3,5,6]C[5,6,6]H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,6]N[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>}	C[5a](C[5,6]C[3,5,6]C[5,6,6]H)(N[5a]C[5a])(S[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	89.8027	0.000	1	89.8027	0.000	1	89.8027	0.000	1	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5]C[5]N[5]H)(N[5a]C[5a])(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	89.5521	0.158	3	89.5521	0.025	3	89.6250	0.045	5	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]2H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){2|H<1>,2|N<3>}	C[5a](C[5]N[5]2H)(N[5a]C[5a])(S[5a]C[5a]){2|C<4>,2|H<1>,2|O<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	89.9452	0.000	1	89.9452	0.000	1	89.6250	0.045	5	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a])(S[5a]C[5a]){2|H<1>,3|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	89.5235	0.000	1	89.5235	0.000	1	89.6250	0.045	5	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]2H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[6]C[6]2H)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	89.9832	0.009	2	89.9832	0.000	2	89.4148	0.111	10	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	89.2037	0.365	2	89.2037	0.134	2	89.4148	0.111	10	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[6]C[6]N[6]H)(N[5a]C[5a])(S[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	89.2887	0.121	4	89.2887	0.015	4	89.4148	0.111	10	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:2:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:N[5a]-2:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6]O)(N[5a]C[5a])(S[5a]C[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[6]C[6]O[6]O)(N[5a]C[5a])(S[5a]C[5a]){3|C<4>,3|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	89.3099	0.056	2	89.3099	0.003	2	89.4148	0.111	10	89.5048	0.095	16	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	B[5,5]-4:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]B[5,5]C[5a])(C[5a]N[5a]H){1|H<1>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,3|C<4>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){1|B<4>,1|H<1>}	90.5821	0.000	1	90.5821	0.000	1	90.5821	0.000	1	89.4169	0.367	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H){1|H<1>,3|C<4>}	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	89.1689	0.127	2	89.1689	0.016	2	89.1689	0.016	2	89.4169	0.367	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	89.5429	0.165	2	89.5429	0.027	2	89.2495	0.197	4	89.4169	0.367	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,1|C<4>,4|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	88.6248	0.000	1	88.9561	0.219	2	89.2495	0.197	4	89.4169	0.367	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	2:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]C)(S[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(H){2|C<4>}	89.2873	0.000	1	88.9561	0.219	2	89.2495	0.197	4	89.4169	0.367	7	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	2:2:2:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	N[5a]-2:S[5a]-2:O-2:	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]O)	C[5a](C[6]C[6,6a]C[6]O)(C[5a]N[5a]H)(S[5a]C[5a])	C[5a](N[5a]C[5a])(S[5a]C[5a])(OC)	S[5a](C[5a]C[5a]C[6])(C[5a]N[5a]O){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6]C[6,6a]C[6]O)(C[5a]N[5a]H)(S[5a]C[5a]){1|O<1>,1|O<2>,3|C<3>}	C[5a](N[5a]C[5a])(S[5a]C[5a])(OC){1|C<4>,1|H<1>}	88.4205	0.000	1	88.4205	0.000	1	88.4205	0.000	1	88.4205	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]Br)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br)	S[5a](C[5a]B[5,5]C[5a])(C[5a]C[5a]Br){1|C<4>,1|H<1>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,4|C<4>}	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(Br){1|B<4>,1|H<1>}	91.8142	0.352	2	91.8142	0.124	2	91.8142	0.124	2	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H)	C[5a](B[5]C[5a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]B[5])(C[5a]C[5a]H){1|C<3>,1|N<4>,1|O<2>,2|H<1>}	C[5a](B[5]C[5a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	93.4381	0.183	2	93.4381	0.034	2	93.4381	0.034	2	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)	C[5a](CC[5a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]Br)(C[5a]C[5a]C){2|H<1>}	C[5a](CC[5a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	91.0848	0.000	1	91.0848	0.000	1	91.0848	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0587	0.241	2	92.0587	0.058	2	92.2298	0.117	3	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H)	C[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>}	C[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.5720	0.000	1	92.5720	0.000	1	92.2298	0.117	3	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[4]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[4])(C[5a]C[5a]H)	C[5a](C[4]C[4]O[4]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[4])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[4]C[4]O[4]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.5494	0.000	1	91.5494	0.000	1	91.5494	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]Br)	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]Br){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	90.2785	0.000	1	90.2785	0.000	1	90.2785	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]H)	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0149	0.000	1	92.0149	0.000	1	92.0149	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Br-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Br){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	90.8597	0.332	5	90.8597	0.110	5	90.8597	0.110	5	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Cl-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl)	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]Cl){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	91.0392	0.163	2	91.0392	0.026	2	91.0392	0.026	2	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){2|C<4>,3|H<1>}	C[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.2555	0.000	1	92.2555	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.6186	0.000	1	92.6186	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	91.3907	0.000	1	91.3907	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<4>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0867	0.000	1	91.8745	0.090	2	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.6623	0.000	1	91.8745	0.090	2	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5,6]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<4>,2|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.8017	0.000	1	92.8017	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.0599	0.000	1	93.0599	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9251	0.000	1	91.9251	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]C)(S[5a]C[5a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	92.7172	0.000	1	92.7172	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]N[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]N[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.3035	0.000	1	92.3035	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5,6a]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5]C[5,6a]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.5424	0.000	1	92.5424	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Ru<7>,1|C<5>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]C)(S[5a]C[5a]){1|Ru<6>,1|C<5>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	91.7161	0.829	4	91.7161	0.687	4	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|Ru<8>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9422	0.000	1	91.9422	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	91.9821	0.000	1	91.9821	0.000	1	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<2>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.2103	0.000	1	92.6166	0.711	6	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.1816	0.000	1	92.6166	0.711	6	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9700	0.029	2	92.6166	0.711	6	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.3088	0.000	1	92.6166	0.711	6	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|N<4>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<4>,2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	94.0588	0.000	1	92.6166	0.711	6	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.3960	0.000	1	91.7668	0.104	3	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9750	0.000	1	91.7668	0.104	3	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.9294	0.000	1	91.7668	0.104	3	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.3840	0.000	1	92.1842	0.819	4	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.2878	0.000	1	92.1842	0.819	4	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0325	0.409	2	92.1842	0.819	4	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]C)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	92.1056	0.569	3	92.1056	0.324	3	92.1881	0.447	33	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6,6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[6,6]C[5a])(C[5a]C[5a]H)	C[5a](C[6,6]C[6,6]O[6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[6,6]C[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|O<2>}	C[5a](C[6,6]C[6,6]O[6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0334	0.000	1	92.0334	0.000	1	92.0334	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|C<3>,3|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.1005	0.000	1	93.1005	0.000	1	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.5398	0.000	1	93.5602	0.001	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,4|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.5806	0.000	1	93.5602	0.001	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6,6a]N[6,6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6,6a]N[6,6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.6613	0.600	2	93.6613	0.360	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6,6a]O[6]C)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[6]C[6,6a]O[6]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.8819	0.000	1	91.8819	0.000	1	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.1634	0.000	1	93.4145	3.131	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	94.6657	0.000	1	93.4145	3.131	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	93.9178	0.000	1	93.0059	1.663	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.0939	0.000	1	93.0059	1.663	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]N[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]N[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	91.5870	0.000	1	91.5870	0.000	1	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]N[5a,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[6]N[5a,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.9149	2.583	2	92.9149	6.671	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)	C[5a](C[6]N[5a,6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H){2|N<3>,3|H<1>}	C[5a](C[6]N[5a,6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	92.1479	0.686	2	92.1479	0.471	2	92.9319	1.343	15	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	P-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P)	C[5a](PC[6a]C[5]Rh)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]H)(C[5a]C[5a]P){2|H<1>}	C[5a](PC[6a]C[5]Rh)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	95.7232	0.000	1	95.7232	0.000	1	95.7232	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:1:	C[5a]-3:C[5a]-3:	P[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:H-1:	S[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H)	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	S[5a](C[5a]C[5a]P[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	92.2267	0.000	1	92.2267	0.000	1	92.2267	0.000	1	92.2415	1.099	69	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:2:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:S-2:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]S)	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]S){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<1>,1|S<2>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|C<4>,1|H<1>}	91.1421	0.000	1	91.1421	0.000	1	91.1421	0.000	1	91.1421	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	92.9731	0.000	1	92.9731	0.000	1	92.9731	0.000	1	92.7966	0.024	3	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:P-3:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]P)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]P){1|Fe<10>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){1|P<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|C<4>,1|H<1>}	92.7084	0.046	2	92.7084	0.002	2	92.7084	0.002	2	92.7966	0.024	3	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	B[3]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:Si-4:	S[5a](C[5a]C[5a]B[3])(C[5a]C[5a]Si)	C[5a](B[3]B[3,6,6]B[3]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	S[5a](C[5a]C[5a]B[3])(C[5a]C[5a]Si){1|B<4>,1|B<5>,1|C<3>,2|H<1>}	C[5a](B[3]B[3,6,6]B[3]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,2|C<4>,2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|B<4>,1|H<1>}	95.6649	0.000	1	95.6649	0.000	1	95.6649	0.000	1	93.1389	1.072	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	92.8094	0.000	1	92.8094	0.000	1	92.8367	0.038	5	93.1389	1.072	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	92.8435	0.224	4	92.8435	0.050	4	92.8367	0.038	5	93.1389	1.072	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:2:4:	C[5a]-3:C[5a]-3:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-4:	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)	C[5a](C[6]C[6a]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	S[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[6]C[6a]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	92.6315	0.017	2	92.6315	0.000	2	92.6315	0.000	2	93.1389	1.072	8	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	92.6971	0.000	1	92.6971	0.000	1	92.2928	0.307	3	92.2928	0.307	3	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	3:3:2:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5]){1|Fe<10>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	92.0907	0.607	2	92.0907	0.368	2	92.2928	0.307	3	92.2928	0.307	3	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	B[5]-4:C[5a]-3:S[5a]-2:	B[5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]B[5])2	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]B[5])2{2|C<3>,2|H<1>,2|N<4>,2|O<2>}	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|C<4>,3|H<1>}	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|C<4>,3|H<1>}	95.0215	0.000	1	95.0215	0.000	1	95.0215	0.000	1	93.1999	0.984	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C-4:C[5a]-3:S[5a]-2:	C-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C)2	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	93.1718	0.000	1	93.1718	0.000	1	93.2081	0.372	3	93.1999	0.984	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C-4:C[5a]-3:S[5a]-2:	C-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C)2	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C)2{2|H<1>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	93.2262	0.861	2	93.2262	0.742	2	93.2081	0.372	3	93.1999	0.984	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[5])2	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])2{2|Fe<10>,2|H<1>,4|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<4>,3|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<4>,3|H<1>}	92.2323	0.139	3	92.2323	0.019	3	92.8307	0.783	5	93.1999	0.984	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	4:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[5]-4:C[5a]-3:S[5a]-2:	C[5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[5a]C[5])2	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a])	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a])	S[5a](C[5a]C[5a]C[5])2{2|Fe<10>,2|N<3>,4|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]N)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	93.7284	0.637	2	93.7284	0.406	2	92.8307	0.783	5	93.1999	0.984	9	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	5:3:2:	3:2:3:	C[5a]-3:C[5a]-3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:S[5a]-2:C-3:	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C)	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C){2|H<1>,4|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<5>,5|B<6>,5|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<5>,1|H<1>}	91.3920	0.343	2	91.3920	0.118	2	91.3920	0.118	2	91.3920	0.118	2	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	5:3:2:	4:3:2:	C[5a]-3:C[5a]-3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5]-4:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C[5])	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])(C[5a]C[5a]C[5]){1|Fe<10>,2|C<4>,2|H<1>,4|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|C<5>,5|B<6>,5|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<5>,2|C<4>,3|H<1>}	92.0705	0.530	2	92.0705	0.281	2	92.0705	0.281	2	92.0705	0.281	2	91.5347	4.636	4325	91.1429	3.981	7304
181	727	727	5:SP2_SP2_SP2	S[5a]	C[5a]	C[5a]	3:3:	5:3:2:	5:3:2:	C[5a]-3:C[5a]-3:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])2	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	S[5a](C[5a]C[3x3,4,3x5,14x6]C[5a])2{2|H<1>,8|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<5>,5|B<6>,5|H<1>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<5>,5|B<6>,5|H<1>}	91.9361	0.000	1	91.9361	0.000	1	91.9361	0.000	1	91.9361	0.000	1	91.5347	4.636	4325	91.1429	3.981	7304