643	643	894	0:SP2_SP2_SPD6	C[6a]	C[6a]	P[3x5]	6:3:3:	3:3:1:	3:3:3:3:2:2:	P[3x5]-6:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	N[5,6]-3:N[5,6]-3:N[5,5,6]-3:C[6a]-3:O[5]-2:O[5]-2:	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2	C[6a](C[6a]P[3x5]C[6a])(C[6a]C[6a]H)(H)	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2	C[6a](P[3x5]N[5,5,6]N[5,6]2O[5]2)(C[6a]C[6a]H)2{2|H<1>,9|C<3>}	C[6a](C[6a]P[3x5]C[6a])(C[6a]C[6a]H)(H){1|C<3>,2|H<1>,2|O<2>,3|N<3>}	P[3x5](N[5,6]C[5,6]C[6])2(N[5,5,6]C[5,6]2)(C[6a]C[6a]2)(O[5]C[5,6a])2{10|C<3>,4|H<1>}	120.7550	1.308	2	120.7550	1.711	2	120.7550	1.711	2	120.7550	1.711	2	120.7550	1.711	2	120.7550	1.711	2
643	643	897	0:SP2_SP2_SP3	C[6a]	C[6a]	O[4]	3:3:3:	3:3:1:	3:4:4:	C[5,6a]-3:C[6a]-3:O[4]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:In[4]-4:In[4]-4:	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(O[4]In[4]2)	C[6a](C[6a]C[5,6a]O[4])(C[6a]C[6a]H)(H)	O[4](C[6a]C[5,6a]C[6a])(In[4]O[4]CC)2	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(O[4]In[4]2){1|C<3>,1|H<1>,1|O<3>,6|C<4>}	C[6a](C[6a]C[5,6a]O[4])(C[6a]C[6a]H)(H){2|In<4>,1|C<3>,1|H<1>,1|O<2>}	O[4](C[6a]C[5,6a]C[6a])(In[4]O[4]CC)2{1|H<1>,1|O<2>,3|C<3>}	124.3110	0.000	1	124.3110	0.000	1	124.3110	0.000	1	124.3110	0.000	1	120.2723	1.450	15	120.2723	1.450	15
643	643	897	0:SP2_SP2_SP3	C[6a]	C[6a]	O[4]	3:3:3:	3:3:1:	5:4:3:	O[4]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	In[4,4]-5:In[4]-4:C[6a]-3:	C[6a](O[4]In[4,4]In[4])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]H)(H)	O[4](In[4,4]O[4]3C)(In[4]O[4]CC)(C[6a]C[6a]2)	C[6a](O[4]In[4,4]In[4])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>,3|O<3>}	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]H)(H){1|In<4>,1|In<5>,1|C<3>,1|C<4>,1|H<1>}	O[4](In[4,4]O[4]3C)(In[4]O[4]CC)(C[6a]C[6a]2){1|In<4>,1|C<4>,1|H<1>,5|C<3>}	119.9820	0.459	4	119.9820	0.211	4	119.9820	0.211	4	119.9820	0.211	4	120.2723	1.450	15	120.2723	1.450	15
643	643	897	0:SP2_SP2_SP3	C[6a]	C[6a]	O[4]	3:3:3:	3:3:3:	4:4:3:	C[6a]-3:C[6a]-3:O[4]-3:	C[6a]-3:C[6a]-3:C[6a]-3:	Ga[4]-4:Ga[4]-4:C[6a]-3:	C[6a](C[6a]C[6a]2)2(O[4]Ga[4]2)	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]2)(C[6a]C[6a]H)	O[4](Ga[4]O[4]CC)2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(O[4]Ga[4]2){1|O<3>,2|H<1>,4|C<4>,5|C<3>}	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]2)(C[6a]C[6a]H){2|Ga<4>,3|H<1>,4|C<3>}	O[4](Ga[4]O[4]CC)2(C[6a]C[6a]2){5|C<3>}	120.1305	0.282	4	120.1305	0.080	4	120.1305	0.080	4	120.1305	0.080	4	120.2723	1.450	15	120.2723	1.450	15
643	643	897	0:SP2_SP2_SP3	C[6a]	C[6a]	O[4]	3:3:3:	3:3:4:	4:4:3:	C[6a]-3:C[6a]-3:O[4]-3:	C[6a]-3:C[6a]-3:C-4:	In[4]-4:In[4]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)2(O[4]In[4]2)	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]H)(CH3)	O[4](In[4]O[4]CC)2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(O[4]In[4]2){1|C<3>,1|O<3>,2|H<1>,4|C<4>}	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]H)(CH3){2|In<4>,1|C<3>,1|C<4>,1|H<1>}	O[4](In[4]O[4]CC)2(C[6a]C[6a]2){2|C<4>,3|C<3>}	119.4885	0.981	2	119.4885	0.962	2	119.4885	0.962	2	119.4885	0.962	2	120.2723	1.450	15	120.2723	1.450	15
643	643	897	0:SP2_SP2_SP3	C[6a]	C[6a]	O[4]	3:3:3:	3:3:4:	5:4:3:	O[4]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	In[4,4]-5:In[4]-4:C[6a]-3:	C[6a](O[4]In[4,4]In[4])(C[6a]C[6a]C)(C[6a]C[6a]H)	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]H)(CC[6a]HH)	O[4](In[4,4]O[4]3C)(In[4]O[4]CC)(C[6a]C[6a]2)	C[6a](O[4]In[4,4]In[4])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>,3|C<4>,3|O<3>}	C[6a](C[6a]C[6a]O[4])(C[6a]C[6a]H)(CC[6a]HH){1|In<4>,1|In<5>,1|C<3>,2|H<1>}	O[4](In[4,4]O[4]3C)(In[4]O[4]CC)(C[6a]C[6a]2){1|In<4>,1|C<4>,1|H<1>,5|C<3>}	120.0865	0.352	4	120.0865	0.124	4	120.0865	0.124	4	120.0865	0.124	4	120.2723	1.450	15	120.2723	1.450	15
643	643	897	6:SP2_SP2_SP3	C[6,6,6a]	C[6,6a]	O[4,6,6]	3:3:3:	3:3:4:	5:5:3:	C[6,6a]-3:C[6,6a]-3:O[4,6,6]-3:	C[6,6,6a]-3:C[6a]-3:C[6]-4:	In[4,6]-5:In[4,6]-5:C[6,6,6a]-3:	C[6,6,6a](C[6,6a]C[6a]C[6])2(O[4,6,6]In[4,6]2)	C[6,6a](C[6,6,6a]O[4,6,6]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]HH)	O[4,6,6](In[4,6]N[6]O[4]Cl2)2(C[6,6,6a]C[6,6a]2)	C[6,6,6a](C[6,6a]C[6a]C[6])2(O[4,6,6]In[4,6]2){4|Cl<1>,1|C<3>,1|O<2>,2|N<4>,6|H<1>}	C[6,6a](C[6,6,6a]O[4,6,6]C[6,6a])(C[6a]C[6a]H)(C[6]N[6]HH){2|In<5>,1|C<3>,4|C<4>}	O[4,6,6](In[4,6]N[6]O[4]Cl2)2(C[6,6,6a]C[6,6a]2){2|C<3>,6|C<4>}	120.8770	0.417	2	120.8770	0.174	2	120.8770	0.174	2	120.8770	0.174	2	120.8770	0.174	2	120.8770	0.174	2
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(C)	C[6a](C[6a]N[6a]C)2(H)	C(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(C){1|Cl<2>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)2(H){1|C<3>}	C(C[6a]C[6a]N[6a])	121.2900	0.000	1	121.2900	0.000	1	121.2900	0.000	1	121.2900	0.000	1	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(C)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(C){1|H<1>,2|C<3>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[6a]C[6a]2)	122.5900	0.000	1	122.5900	0.000	1	122.5900	0.000	1	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)2(C)	C[6a](C[6a]C[6a]C)2(Br)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)2(C){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)2(Br){1|Br<1>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)	122.0705	0.042	2	122.0705	0.002	2	122.0705	0.002	2	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(C)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(C){1|H<1>,2|C<3>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]C)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)	120.3340	0.000	1	120.3340	0.000	1	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)	101.2800	0.000	1	101.2800	0.000	1	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(C){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)	121.4080	0.000	1	121.4080	0.000	1	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C){1|C<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C(C[6a]C[6a]2)	123.7855	0.732	4	123.7855	0.536	4	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)	121.0170	1.048	8	121.0974	5.964	18	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|S<4>}	C(C[6a]C[6a]2)	121.3185	1.552	2	121.0974	5.964	18	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)	121.3600	9.182	2	121.0974	5.964	18	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)	121.0433	1.154	6	121.0974	5.964	18	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(C)	C[6a](C[6a]C[6a]C)2(H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(C){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)2(H){1|Ni<4>,1|C<3>,1|H<1>}	C(C[6a]C[6a]2)	118.4190	0.000	1	118.4190	0.000	1	120.6283	21.070	26	120.7954	19.070	29	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C)	C[6a](C[6a]C[6a]C)2(NC)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(C){1|C<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)2(NC){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)	120.0815	1.216	4	120.0815	1.478	4	120.0815	1.478	4	120.0815	1.478	4	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:C-1:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[5]C[5]2)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(C){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C[5]C[5]2){1|O<1>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)	121.5290	0.000	1	121.5290	0.000	1	121.5290	0.000	1	121.5290	0.000	1	121.1930	22.561	36	121.1930	22.561	36
643	643	899	0:SP2_SP-NON_SP2	C[6a]	C[6a]	C	3:3:1:	4:3:3:	3:	C[6a]-3:C[6a]-3:C-1:	C-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C)	C[6a](CC[6a]2N[5])(C[6a]C[6a]C)(C[6a]C[6a]H)	C(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(C){1|C<3>,2|H<1>}	C[6a](CC[6a]2N[5])(C[6a]C[6a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)	136.7360	0.000	1	136.7360	0.000	1	136.7360	0.000	1	136.7360	0.000	1	121.1930	22.561	36	121.1930	22.561	36
643	643	900	0:SP2_SP-NON_SP2	C[6a]	C[6a]	Cl	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:Cl-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(ClC[6a])	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(H)	Cl(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(ClC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(H){1|Cl<1>,1|N<2>}	Cl(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	124.8500	0.000	1	124.8500	0.000	1	124.8500	0.000	1	124.8500	0.000	1	118.4848	15.442	5	118.4848	15.442	5
643	643	900	0:SP2_SP-NON_SP2	C[6a]	C[6a]	Cl	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:Cl-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(ClC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H)	Cl(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(ClC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Cl(C[6a]C[6a]2)2	117.2045	3.241	2	117.2045	10.502	2	117.2045	10.502	2	117.2045	10.502	2	118.4848	15.442	5	118.4848	15.442	5
643	643	900	0:SP2_SP-NON_SP2	C[6a]	C[6a]	Cl	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:Cl-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(ClC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CH3)	Cl(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(ClC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CH3){1|C<3>,2|C<4>}	Cl(C[6a]C[6a]2)2	116.5825	0.486	2	116.5825	0.236	2	116.5825	0.236	2	116.5825	0.236	2	118.4848	15.442	5	118.4848	15.442	5
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a,6a]	N	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:N-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N)	N(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]N){1|N<3>,2|C<3>,2|H<1>}	N(C[6a]C[6a,6a]C[6a])	120.9130	0.000	1	120.9130	0.000	1	120.9130	0.000	1	120.9130	0.000	1	120.9130	0.000	1	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H)	N(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(N){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(H){1|C<3>,1|H<1>}	N(C[6a]C[6a]N[6a])	124.2150	0.226	2	124.2150	0.051	2	124.2150	0.051	2	124.2150	0.051	2	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:2:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(H){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)	120.9733	0.546	3	120.9733	0.298	3	120.9733	0.298	3	120.9733	0.298	3	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]C)(H)	N(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(N){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]C)(H){2|C<3>}	N(C[6a]C[6a,6a]C[6a])	121.6610	0.000	1	121.6610	0.000	1	121.6610	0.000	1	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(N)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(N){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]N)(H){1|C<4>,1|H<1>,2|C<3>}	N(C[6a]C[6a]2)	122.3260	0.000	1	122.3260	0.000	1	122.3260	0.000	1	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(N)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(N){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]N)(H){1|H<1>,3|C<3>}	N(C[6a]C[6a]2)	121.0460	0.000	1	121.0460	0.000	1	121.0460	0.000	1	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(N){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|C<4>,1|H<1>}	N(C[6a]C[6a]2)	120.4230	0.000	1	120.4230	0.000	1	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(N){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)	121.6870	0.000	1	121.6870	0.000	1	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)	120.2820	0.000	1	120.2820	0.000	1	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)	120.2110	0.000	1	120.2110	0.000	1	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|N<3>}	N(C[6a]C[6a]2)	120.1310	0.000	1	120.1310	0.000	1	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|S<2>}	N(C[6a]C[6a]2)	115.8200	0.000	1	115.8200	0.000	1	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(N){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|N<2>,2|H<1>}	N(C[6a]C[6a]2)	123.1840	0.880	3	123.1840	0.775	3	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|B<3>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)	121.1700	0.000	1	120.9598	0.071	5	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(H){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)	120.9073	0.275	4	120.9598	0.071	5	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|B<3>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)	120.6130	0.000	1	120.8071	0.480	11	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|Br<1>,1|C<3>,1|H<1>}	N(C[6a]C[6a]2)	121.7030	0.221	2	120.8071	0.480	11	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)	120.5328	0.569	6	120.8071	0.480	11	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(H){1|H<1>,2|C<3>}	N(C[6a]C[6a]2)	120.8310	1.020	2	120.8071	0.480	11	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(N)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(N){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	N(C[6a]C[6a]2)	120.2445	0.234	2	120.2445	0.055	2	120.8249	1.972	27	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)2(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(I)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]I)2(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(I){1|I<1>,2|C<3>}	N(C[6a]C[6a]2)	121.9060	0.000	1	121.9060	0.000	1	121.9060	0.000	1	120.9423	1.833	31	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:2:	3:	C[5,6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(N)	C[6a](C[6a]C[5,6a]N)(C[6a]C[6a]2)(CN)	N(C[6a]C[5,6a]C[6a])	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(N){1|O<1>,4|C<3>}	C[6a](C[6a]C[5,6a]N)(C[6a]C[6a]2)(CN){1|H<1>,4|C<3>}	N(C[6a]C[5,6a]C[6a])	122.9930	0.000	1	122.9930	0.000	1	122.9930	0.000	1	124.5020	4.554	2	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SFe)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SFe){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)	126.0110	0.000	1	126.0110	0.000	1	126.0110	0.000	1	124.5020	4.554	2	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(COO){1|C<3>,2|H<1>}	N(C[6a]C[6a]2)	122.1140	0.000	1	122.1140	0.000	1	122.1140	0.000	1	120.9193	1.118	3	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]N)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(N){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]N){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N(C[6a]C[6a]2)	120.1040	0.000	1	120.1040	0.000	1	120.1040	0.000	1	120.9193	1.118	3	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHH)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(NHH){1|C<3>,1|H<1>,1|N<3>}	N(C[6a]C[6a]2)	120.5400	0.000	1	120.5400	0.000	1	120.5400	0.000	1	120.9193	1.118	3	121.2217	2.877	43	121.2147	2.813	44
643	643	901	0:SP2_SP1_SP2	C[6a]	C[6a]	N	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:N-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)2(N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3)	N(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CH3){1|C<3>,1|C<4>,1|H<1>}	N(C[6a]C[6a]2)	120.1050	3.687	2	120.1050	13.593	2	120.1050	13.593	2	120.1050	13.593	2	121.2217	2.877	43	121.2147	2.813	44
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Mn)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Mn<8>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Mn){2|H<1>,4|C<3>}	120.2737	0.990	4	120.2737	0.980	4	120.2700	1.674	24	120.2700	1.674	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]N)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]N){2|H<1>,4|C<3>}	120.3990	0.329	4	120.3990	0.108	4	120.2700	1.674	24	120.2700	1.674	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Pd)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Pd<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|F<1>,1|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Pd){2|H<1>,4|C<3>}	120.1088	1.400	4	120.0948	2.451	12	120.2700	1.674	24	120.2700	1.674	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Pd)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Pd<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,3|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Pd){2|H<1>,4|C<3>}	120.2908	1.817	4	120.0948	2.451	12	120.2700	1.674	24	120.2700	1.674	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Pd)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Pd<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Pd){2|H<1>,4|C<3>}	119.8850	1.901	4	120.0948	2.451	12	120.2700	1.674	24	120.2700	1.674	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Rh)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Rh<6>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){2|H<1>,3|C<3>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Rh){2|H<1>,4|C<3>}	120.6625	1.552	4	120.6625	2.410	4	120.2700	1.674	24	120.2700	1.674	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:4:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:P[3]-4:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]P[3])(C[6a]C[6a]2)(P[3]C[3]PW)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|P<4>,1|W<6>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]P[3])(C[6a]C[6a]2)(P[3]C[3]PW){2|H<1>,4|C<3>}	120.2073	1.193	4	120.2073	1.423	4	120.2073	1.423	4	120.6809	2.218	16	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[6a]-3:C[3]-4:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]CH){2|H<1>,4|C<3>}	120.8388	1.590	12	120.8388	2.527	12	120.8388	2.527	12	120.6809	2.218	16	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]Cl)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Cl<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]Cl)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	119.6670	0.000	1	119.6670	0.000	1	119.7884	0.378	12	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Cl<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	119.4530	0.000	1	119.7629	0.497	9	119.7884	0.378	12	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	119.9945	0.600	2	119.7629	0.497	9	119.7884	0.378	12	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	119.7373	0.826	6	119.7629	0.497	9	119.7884	0.378	12	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|S<4>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3](C[6a]C[6a]2)(C[3]N[3]SS)(N[3]C[3]){2|C<3>,2|H<1>}	119.9640	0.307	2	119.9640	0.094	2	119.7884	0.378	12	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[6a]-3:C[3]-3:C[6a]-3:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[6a]C[6a,6a]H)(C[3]C[3]N[3])(C[6a]C[6a]H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[3])(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[6a](C[6a]C[6a,6a]H)(C[3]C[3]N[3])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[3])(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	119.8370	0.000	1	119.8370	0.000	1	119.8370	0.000	1	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:2:	C[6a]-3:C[3]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-2:	C[6a](C[6a]C[6a,6a]H)(C[3]C[3]N[3])(C[6a]C[6a]H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C[3])(H)	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3])	C[6a](C[6a]C[6a,6a]H)(C[3]C[3]N[3])(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]C[3])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]){2|C<3>,2|H<1>}	120.1610	0.000	1	120.1610	0.000	1	120.1610	0.000	1	119.8185	0.330	14	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:Ge[3]-4:C[6a]-3:	C[6a](C[3]Ge[3]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]Ge[3])(Ge[3]C[3]Si2)(C[6a]C[6a]2)	C[6a](C[3]Ge[3]C[3])(C[6a]C[6a]H)2{2|Si<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Ge<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]Ge[3])(Ge[3]C[3]Si2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	120.7060	0.269	4	120.7060	0.072	4	120.7060	0.072	4	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:P[3]-4:C[6a]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]P[3])(P[3]C[3]MoC)(C[6a]C[6a]2)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|Mo<9>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]P[3])(P[3]C[3]MoC)(C[6a]C[6a]2){2|H<1>,4|C<3>}	120.6672	1.375	4	120.6672	1.891	4	120.6672	1.891	4	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:Si[3]-4:C[6a]-3:	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]Si[3])(Si[3]C[3]SS)(C[6a]C[6a]2)	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2{2|C<3>,2|H<1>,2|S<2>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]Si[3])(Si[3]C[3]SS)(C[6a]C[6a]2){2|H<1>,4|C<3>}	120.9520	2.567	2	120.9520	6.588	2	121.0755	3.438	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:Si[3]-4:C[6a]-3:	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]Si[3])(Si[3]C[3]SiN)(C[6a]C[6a]2)	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2{1|Si<4>,1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]Si[3])(Si[3]C[3]SiN)(C[6a]C[6a]2){2|H<1>,4|C<3>}	121.1958	1.734	4	121.1064	3.474	8	121.0755	3.438	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:Si[3]-4:C[6a]-3:	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]Si[3])(Si[3]C[3]SiN)(C[6a]C[6a]2)	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2{1|Si<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]Si[3])(Si[3]C[3]SiN)(C[6a]C[6a]2){2|H<1>,4|C<3>}	121.0170	2.253	4	121.1064	3.474	8	121.0755	3.438	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:N[3]-3:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]Pd)	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Pd<4>,1|C<3>,4|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]Pd){2|C<3>,2|H<1>}	119.8222	2.244	4	119.8222	5.036	4	119.8222	5.036	4	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P[3]-4:C[3]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(P[3]C[3]CC)(C[3]P[3]B)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|B<4>,1|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](C[6a]C[6a]2)(P[3]C[3]CC)(C[3]P[3]B){2|C<3>,2|H<1>}	120.1910	1.669	2	120.1910	2.785	2	120.1910	2.785	2	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-3:C[3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){2|Cl<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3])(C[3]C[3]Cl2)(C[6a]C[6a]2){2|H<1>,4|C<3>}	120.1967	0.983	4	120.1967	0.967	4	120.1967	0.967	4	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]3)(C[3]C[3]H){2|C<3>,3|H<1>,5|C<4>}	120.4385	0.472	2	120.4385	0.222	2	120.4843	1.271	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]C){2|C<3>,2|H<1>}	120.7785	2.112	2	120.7785	4.461	2	120.4843	1.271	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	119.7945	0.697	2	119.9537	0.345	4	120.4843	1.271	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]H){2|C<3>,2|H<1>}	120.1130	0.669	2	119.9537	0.345	4	120.4843	1.271	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Fe<8>,1|C<2>,1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]Fe){2|C<3>,2|H<1>}	121.2970	1.761	2	121.2970	3.100	2	120.4843	1.271	10	120.5671	2.024	38	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,5]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3,5]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5])	C[6a](C[3]C[3,5]N[3])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,5]C[5]2N[3])(C[6a]C[6a]2)(N[3]C[3,5]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	120.0143	0.586	4	120.0143	0.343	4	120.0143	0.343	4	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|C<4>,2|H<1>,5|C<3>}	120.4613	1.637	6	120.4534	1.949	8	120.4502	3.007	10	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6])	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[3,6]C[6,6a]C[6]N[3])(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,3|C<4>,4|C<3>}	120.4295	0.487	2	120.4534	1.949	8	120.4502	3.007	10	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6])	C[6a](C[3]C[3,6]N[3])(C[6a]C[6a]H)2{1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[3](C[3,6]N[3]N[6]2)(C[6a]C[6a]2)(N[3]C[3,6]){2|H<1>,6|C<3>}	120.4375	3.664	2	120.4375	13.421	2	120.4502	3.007	10	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[6a]-3:O[3]-2:	C[6a](C[3]C[3,6]O[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6])	C[6a](C[3]C[3,6]O[3])(C[6a]C[6a]H)2{2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[3](C[3,6]C[6,6a]C[6]O[3])(C[6a]C[6a]2)(O[3]C[3,6]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	120.5685	1.991	2	120.5685	3.962	2	120.5685	3.962	2	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|C<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[3](C[3]C[6a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	120.5205	0.829	2	120.5205	0.688	2	120.2816	0.454	8	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	120.4690	0.320	2	120.4690	0.102	2	120.2816	0.454	8	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|Si<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[3](C[3]C[6a]N[3]Si)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	120.6145	0.805	2	120.6145	0.649	2	120.2816	0.454	8	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:2:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:N[3]-2:	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3])	C[6a](C[3]C[3]N[3])(C[6a]C[6a]H)2{1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[3](C[3]N[5a]N[3]C)(C[6a]C[6a]2)(N[3]C[3]){2|H<1>,4|C<3>}	119.5225	0.429	2	119.5225	0.184	2	120.2816	0.454	8	120.3312	1.561	24	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,5]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2)	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	120.4430	0.601	4	120.4430	0.361	4	120.3636	0.520	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,5]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2)	C[6a](C[3]C[3,5]C[3])(C[6a]C[6a]H)2{1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,5]C[3]N[5]2)(C[3]C[3,5]C)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	120.2843	0.914	4	120.2843	0.835	4	120.3636	0.520	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2)	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2{1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[3]C[6]N[6])(C[3]C[3,6]C)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	120.7565	3.026	2	120.7565	9.155	2	120.6825	5.426	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2)	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2{1|C<3>,2|N<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[3](C[3,6]C[3]N[6]2)(C[3]C[3,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	121.1445	5.061	2	121.1445	25.611	2	120.6825	5.426	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3,6]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2)	C[6a](C[3]C[3,6]C[3])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3,6]C[6,6a]2C[3])(C[3]C[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	120.4145	0.911	4	120.4145	0.830	4	120.6825	5.426	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Ge[3,5]-4:C[3]-3:C[6a]-3:	C[6a](C[3]Ge[3,5]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Ge[3,5]Si[5]2C[3])(C[3]Ge[3,5]C[6a])(C[6a]C[6a]2)	C[6a](C[3]Ge[3,5]C[3])(C[6a]C[6a]H)2{2|Si<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Ge<4>,2|C<3>,2|H<1>}	C[3](Ge[3,5]Si[5]2C[3])(C[3]Ge[3,5]C[6a])(C[6a]C[6a]2){6|Si<4>,2|H<1>,4|C<3>}	120.8855	0.984	4	120.8855	0.969	4	120.8855	0.969	4	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3]C[5a]C[3]W)(C[3]C[6a]P[3])(C[6a]C[6a]2)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|W<6>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](P[3]C[5a]C[3]W)(C[3]C[6a]P[3])(C[6a]C[6a]2){1|S<2>,2|H<1>,5|C<3>}	120.4412	0.925	8	120.4412	0.856	8	120.5455	1.618	24	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3]C[6a]2C[3])(C[3]C[6a]P[3])(C[6a]C[6a]2)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|H<1>,1|O<2>,1|P<4>,2|C<3>}	C[3](P[3]C[6a]2C[3])(C[3]C[6a]P[3])(C[6a]C[6a]2){2|H<1>,8|C<3>}	120.6005	1.554	4	120.6005	2.414	4	120.5455	1.618	24	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3]-4:C[3]-3:C[6a]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3]C[6a]C[3]W)(C[3]C[6a]P[3])(C[6a]C[6a]2)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|W<6>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](P[3]C[6a]C[3]W)(C[3]C[6a]P[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	120.5968	1.472	12	120.5968	2.167	12	120.5455	1.618	24	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3]-4:C[6a]-3:C[3]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3]C[3]FeN)(C[6a]C[6a]2)(C[3]P[3]H)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|Fe<5>,1|C<3>,1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](P[3]C[3]FeN)(C[6a]C[6a]2)(C[3]P[3]H){2|C<3>,2|H<1>}	120.3270	1.175	2	120.3270	1.381	2	120.6033	2.017	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3]-4:C[6a]-3:C[3]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]P[3]B)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|B<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|P<4>,2|C<3>}	C[3](P[3]C[6a]2C[3])(C[6a]C[6a]2)(C[3]P[3]B){2|H<1>,6|C<3>}	120.5648	0.506	4	120.5648	0.256	4	120.6033	2.017	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3]-4:C[6a]-3:C[3]-3:	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3]C[6a]C[3]W)(C[6a]C[6a]2)(C[3]P[3]N)	C[6a](C[3]C[3]P[3])(C[6a]C[6a]H)2{1|N<3>,1|W<6>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<4>,2|C<3>,2|H<1>}	C[3](P[3]C[6a]C[3]W)(C[6a]C[6a]2)(C[3]P[3]N){2|H<1>,4|C<3>}	120.9565	3.400	2	120.9565	11.563	2	120.6033	2.017	8	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Si[3]-4:C[3]-3:C[6a]-3:	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Si[3]C[3]C[5]C)(C[3]C[6a]Si[3])(C[6a]C[6a]2)	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2{2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<4>,2|C<3>,2|H<1>}	C[3](Si[3]C[3]C[5]C)(C[3]C[6a]Si[3])(C[6a]C[6a]2){2|H<1>,2|N<3>,4|C<3>}	121.0200	1.669	4	121.0200	2.785	4	121.0200	2.785	4	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Si[3]-4:C[6a]-3:C[3]-3:	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Si[3]C[3]SiN)(C[6a]C[6a]2)(C[3]Si[3]H)	C[6a](C[3]Si[3]C[3])(C[6a]C[6a]H)2{1|Si<4>,1|C<3>,1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<4>,2|C<3>,2|H<1>}	C[3](Si[3]C[3]SiN)(C[6a]C[6a]2)(C[3]Si[3]H){2|C<3>,2|H<1>}	120.5075	0.564	2	120.5075	0.318	2	120.5075	0.318	2	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3])(C[6a]C[6a]2){2|H<1>,6|C<3>}	120.4742	0.266	4	120.4742	0.071	4	120.5882	0.183	6	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[3]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Si<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]H)(C[3]Si[5]C[3])(C[6a]C[6a]2){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	120.8160	0.738	2	120.8160	0.545	2	120.5882	0.183	6	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	122.2900	0.000	1	122.2900	0.000	1	120.5558	0.855	9	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){2|H<1>,4|C<3>}	120.3785	0.781	6	120.3785	0.610	6	120.5558	0.855	9	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)2(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si)	C[6a](C[6a]C[6a]H)2(C[3]C[3]2){1|Si<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]Si){2|H<1>,4|C<3>}	120.2205	0.606	2	120.2205	0.367	2	120.5558	0.855	9	120.5953	1.582	73	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	5:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	P[3,5]-5:C[3]-3:C[6a]-3:	C[6a](C[3]P[3,5]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2)	C[6a](C[3]P[3,5]C[3])(C[6a]C[6a]H)2{2|H<1>,2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|P<5>,2|C<3>,2|H<1>}	C[3](P[3,5]C[6a]C[3]O[5]2)(C[3]P[3,5]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	120.3945	1.743	4	120.3945	3.038	4	120.3945	3.038	4	121.0425	2.118	12	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	5:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Si[3,4]-5:C[3]-3:C[6a]-3:	C[6a](C[3]Si[3,4]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a])(C[6a]C[6a]2)	C[6a](C[3]Si[3,4]C[3])(C[6a]C[6a]H)2{1|C<4>,2|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<5>,2|C<3>,2|H<1>}	C[3](Si[3,4]C[3]N[4]2C)(C[3]Si[3,4]C[6a])(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	120.8582	0.970	4	120.8582	0.941	4	120.8582	0.941	4	121.0425	2.118	12	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	5:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Si[3,5]-5:C[3]-3:C[6a]-3:	C[6a](C[3]Si[3,5]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Si[3,5]C[5x3,6x5,20x6]C[3]C[5]N[5])(C[3]Si[3,5]C[6a])(C[6a]C[6a]2)	C[6a](C[3]Si[3,5]C[3])(C[6a]C[6a]H)2{1|C<6>,1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Si<5>,2|C<3>,2|H<1>}	C[3](Si[3,5]C[5x3,6x5,20x6]C[3]C[5]N[5])(C[3]Si[3,5]C[6a])(C[6a]C[6a]2){1|C<4>,1|C<6>,2|H<1>,2|N<3>,4|B<6>,5|C<3>}	121.8748	1.502	4	121.8748	2.257	4	121.8748	2.257	4	121.0425	2.118	12	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	6:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Nb[3,4x5]-6:C[3]-3:C[6a]-3:	C[6a](C[3]Nb[3,4x5]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Nb[3,4x5]N[5,5]2P[5,5]2C[3])(C[3]Nb[3,4x5]H)(C[6a]C[6a]2)	C[6a](C[3]Nb[3,4x5]C[3])(C[6a]C[6a]H)2{1|C<3>,2|N<3>,2|P<4>,3|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Nb<6>,2|C<3>,2|H<1>}	C[3](Nb[3,4x5]N[5,5]2P[5,5]2C[3])(C[3]Nb[3,4x5]H)(C[6a]C[6a]2){4|Si<4>,2|H<1>,4|C<3>,4|C<4>}	121.1300	2.927	2	121.1300	8.570	2	121.1300	8.570	2	121.0454	1.422	8	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	6:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Nb[3,6]-6:C[3]-3:C[6a]-3:	C[6a](C[3]Nb[3,6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C)(C[6a]C[6a]2)	C[6a](C[3]Nb[3,6]C[3])(C[6a]C[6a]H)2{1|C<2>,1|C<3>,1|C<4>,1|N<2>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Nb<6>,2|C<3>,2|H<1>}	C[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	121.0240	0.225	2	121.0240	0.051	2	121.0172	0.273	6	121.0454	1.422	8	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	6:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Nb[3,6]-6:C[3]-3:C[6a]-3:	C[6a](C[3]Nb[3,6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C[6a])(C[6a]C[6a]2)	C[6a](C[3]Nb[3,6]C[3])(C[6a]C[6a]H)2{1|C<2>,1|N<2>,2|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Nb<6>,2|C<3>,2|H<1>}	C[3](Nb[3,6]C[3]N[6]2CN)(C[3]Nb[3,6]C[6a])(C[6a]C[6a]2){2|H<1>,8|C<3>}	121.0138	0.662	4	121.0138	0.438	4	121.0172	0.273	6	121.0454	1.422	8	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	7:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Nb[3,3x6]-7:C[3]-3:C[6a]-3:	C[6a](C[3]Nb[3,3x6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Nb[3,3x6]N[5,6,6]2O[6,6]C[3]Cl2)(C[3]Nb[3,3x6]C)(C[6a]C[6a]2)	C[6a](C[3]Nb[3,3x6]C[3])(C[6a]C[6a]H)2{2|Cl<1>,1|C<3>,1|C<4>,1|O<2>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Nb<7>,2|C<3>,2|H<1>}	C[3](Nb[3,3x6]N[5,6,6]2O[6,6]C[3]Cl2)(C[3]Nb[3,3x6]C)(C[6a]C[6a]2){2|H<1>,2|N<3>,5|C<3>}	121.0200	0.812	2	121.0200	0.659	2	120.8500	0.381	4	120.4869	4.904	8	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	7:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Nb[3,3x6]-7:C[3]-3:C[6a]-3:	C[6a](C[3]Nb[3,3x6]C[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Nb[3,3x6]N[5,6,6]3C[3]Cl2)(C[3]Nb[3,3x6]C)(C[6a]C[6a]2)	C[6a](C[3]Nb[3,3x6]C[3])(C[6a]C[6a]H)2{2|Cl<1>,1|C<3>,1|C<4>,2|H<1>,3|N<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Nb<7>,2|C<3>,2|H<1>}	C[3](Nb[3,3x6]N[5,6,6]3C[3]Cl2)(C[3]Nb[3,3x6]C)(C[6a]C[6a]2){2|H<1>,3|N<3>,5|C<3>}	120.6800	0.607	2	120.6800	0.368	2	120.8500	0.381	4	120.4869	4.904	8	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:1:	7:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	Nb[3,6]-7:N[3]-3:C[6a]-3:	C[6a](C[3]Nb[3,6]N[3])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H)	C[3](Nb[3,6]N[3]N[6]2F3)(N[3]Nb[3,6]C)(C[6a]C[6a]2)	C[6a](C[3]Nb[3,6]N[3])(C[6a]C[6a]H)2{1|C<3>,1|C<4>,2|H<1>,2|N<3>,3|F<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(H){1|Nb<7>,1|C<3>,1|N<3>,2|H<1>}	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>}	120.1238	3.273	4	120.1238	10.710	4	120.1238	10.710	4	120.4869	4.904	8	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:2:	4:3:3:	C[6a]-3:C[6a]-3:C[3]-3:	C[6a]-3:C[6a]-3:O-2:	C[3]-4:C[6a]-3:C[3]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[3]C[3]2)	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(OC)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(C[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(OC){1|C<4>,2|C<3>,2|H<1>}	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]C){1|H<1>,1|O<2>,4|C<3>}	118.1860	0.000	1	118.1860	0.000	1	118.1860	0.000	1	118.1860	0.000	1	120.5011	1.797	220	120.5011	1.797	220
643	643	902	0:SP2_SP2_SP2	C[6a]	C[6a]	C[3]	3:3:3:	3:3:4:	4:3:3:	C[3]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	Si[3]-4:C[6a]-3:N[3]-3:	C[6a](C[3]Si[3]N[3])(C[6a]C[6a]C)2	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(CH3)	C[3](Si[3]C[6a]N[3]Mo)(C[6a]C[6a]2)(N[3]Si[3]C)	C[6a](C[3]Si[3]N[3])(C[6a]C[6a]C)2{1|Mo<9>,1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]C[3])(C[6a]C[6a]H)(CH3){1|Si<4>,1|C<3>,1|N<3>,2|C<4>}	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>}	119.7470	1.717	2	119.7470	2.948	2	119.7470	2.948	2	119.7470	2.948	2	120.5011	1.797	220	120.5011	1.797	220
643	643	903	0:SP2_SP2_SP2	C[6,6a]	C[6a]	Se[6]	3:3:3:	3:3:1:	3:4:4:	C[6,6a]-3:C[6a]-3:Se[6]-3:	C[6,6a]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6]-4:C-4:	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(Se[6]C[6]C)	C[6a](C[6,6a]C[6,6a]Se[6])(C[6a]C[6a]H)(H)	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(Se[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[6a](C[6,6a]C[6,6a]Se[6])(C[6a]C[6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	116.1300	2.547	2	116.1300	6.487	2	116.1300	6.487	2	116.1300	6.487	2	116.1300	6.487	2	116.1300	6.487	2
643	643	903	6:SP2_SP2_SP2	C[6,6a]	C[6,6a]	Se[6]	3:3:3:	3:3:3:	3:4:4:	C[6,6a]-3:C[6a]-3:Se[6]-3:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6,6a]-3:C[6]-4:C-4:	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(Se[6]C[6]C)	C[6,6a](C[6,6a]C[6a]Se[6])(C[6a]C[6a]H)(C[6]C[6]O)	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]H)(Se[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	C[6,6a](C[6,6a]C[6a]Se[6])(C[6a]C[6a]H)(C[6]C[6]O){1|C<3>,3|C<4>,3|H<1>}	Se[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3){1|C<4>,2|H<1>,3|C<3>}	121.9460	2.012	2	121.9460	4.050	2	121.9460	4.050	2	121.9460	4.050	2	121.9460	4.050	2	121.9460	4.050	2
643	643	904	0:SP2_SP-NON_SP2	C[6,6a]	C[6a]	P[6]	3:3:2:	3:3:1:	3:3:	C[6,6a]-3:C[6a]-3:P[6]-2:	C[6,6a]-3:C[6a]-3:H-1:	C[6,6a]-3:C[6,6a]-3:	C[6,6a](C[6,6a]C[6a]P[6])(C[6a]C[6a]H)(P[6]C[6,6a])	C[6a](C[6,6a]C[6,6a]P[6])(C[6a]C[6a]H)(H)	P[6](C[6,6a]C[6,6a]C[6a])2	C[6,6a](C[6,6a]C[6a]P[6])(C[6a]C[6a]H)(P[6]C[6,6a]){2|H<1>,4|C<3>}	C[6a](C[6,6a]C[6,6a]P[6])(C[6a]C[6a]H)(H){1|H<1>,1|P<3>,2|C<3>}	P[6](C[6,6a]C[6,6a]C[6a])2{1|P<3>,2|H<1>,4|C<3>}	131.6400	0.093	2	131.6400	0.009	2	131.6400	0.009	2	131.6400	0.009	2	131.6400	0.009	2	131.6400	0.009	2
643	643	904	6:SP2_SP-NON_SP2	C[6,6a]	C[6,6a]	P[6]	3:3:2:	3:3:3:	3:3:	C[6,6a]-3:C[6a]-3:P[6]-2:	C[6,6a]-3:P[6]-3:C[6a]-3:	C[6,6a]-3:C[6,6a]-3:	C[6,6a](C[6,6a]C[6a]P[6])(C[6a]C[6a]H)(P[6]C[6,6a])	C[6,6a](C[6,6a]C[6a]P[6])(P[6]C[6,6a]C[6])(C[6a]C[6a]H)	P[6](C[6,6a]C[6,6a]C[6a])2	C[6,6a](C[6,6a]C[6a]P[6])(C[6a]C[6a]H)(P[6]C[6,6a]){2|H<1>,4|C<3>}	C[6,6a](C[6,6a]C[6a]P[6])(P[6]C[6,6a]C[6])(C[6a]C[6a]H){1|C<2>,2|H<1>,4|C<3>}	P[6](C[6,6a]C[6,6a]C[6a])2{1|P<3>,2|H<1>,4|C<3>}	106.7545	2.771	2	106.7545	7.679	2	106.7545	7.679	2	106.7545	7.679	2	106.7545	7.679	2	106.7545	7.679	2
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4,4]	4:3:3:	3:3:4:	4:3:3:3:	Ge[4,4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	Ge[4,4]-4:C[4]-3:C[4]-3:C[6a]-3:	C[6a](Ge[4,4]Ge[4,4]C[4]2)(C[6a]C[6a]C)2	C[6a](C[6a]Ge[4,4]C[6a])(C[6a]C[6a]H)(CSi2H)	Ge[4,4](Ge[4,4]C[6a]C[4]2)(C[4]C[6a]C[4])2(C[6a]C[6a]2)	C[6a](Ge[4,4]Ge[4,4]C[4]2)(C[6a]C[6a]C)2{2|H<1>,6|C<3>}	C[6a](C[6a]Ge[4,4]C[6a])(C[6a]C[6a]H)(CSi2H){1|Ge<4>,2|C<4>,3|C<3>}	Ge[4,4](Ge[4,4]C[6a]C[4]2)(C[4]C[6a]C[4])2(C[6a]C[6a]2){10|C<3>,2|C<4>}	120.5985	4.166	2	120.5985	17.352	2	120.5985	17.352	2	120.5985	17.352	2	120.7668	5.615	6	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4,4]	4:3:3:	3:3:4:	4:3:4:4:	Ge[4,4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	Ge[4,4]-4:C[6a]-3:C[4]-4:C[4]-4:	C[6a](Ge[4,4]Ge[4,4]C[4]2)(C[6a]C[6a]C)2	C[6a](C[6a]Ge[4,4]C[6a])(C[6a]C[6a]H)(CSi2H)	Ge[4,4](Ge[4,4]C[6a]C[4]2)(C[6a]C[6a]2)(C[4]C[4]HH)2	C[6a](Ge[4,4]Ge[4,4]C[4]2)(C[6a]C[6a]C)2{2|C<3>,2|C<4>,6|H<1>}	C[6a](C[6a]Ge[4,4]C[6a])(C[6a]C[6a]H)(CSi2H){1|Ge<4>,1|C<3>,4|C<4>}	Ge[4,4](Ge[4,4]C[6a]C[4]2)(C[6a]C[6a]2)(C[4]C[4]HH)2{2|C<4>,4|C<3>,4|H<1>}	120.8510	1.883	4	120.8510	3.546	4	120.8510	3.546	4	120.8510	3.546	4	120.7668	5.615	6	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4,5]	4:3:3:	3:3:3:	3:3:3:2:	Ge[4,5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[5,6a]-3:Ge[4,5]-3:C[6a]-3:P[4]-2:	C[6a](Ge[4,5]C[5,6a]Ge[4,5]P[4])(C[6a]C[6a]2)2	C[6a](C[6a]Ge[4,5]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H)	Ge[4,5](C[5,6a]C[5,6a]C[6a])(Ge[4,5]C[4]P[5])(C[6a]C[6a]2)(P[4]C[4])	C[6a](Ge[4,5]C[5,6a]Ge[4,5]P[4])(C[6a]C[6a]2)2{1|P<4>,2|H<1>,8|C<3>}	C[6a](C[6a]Ge[4,5]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|Ge<3>,1|H<1>,1|P<2>,2|C<4>,5|C<3>}	Ge[4,5](C[5,6a]C[5,6a]C[6a])(Ge[4,5]C[4]P[5])(C[6a]C[6a]2)(P[4]C[4]){1|C<4>,1|H<1>,8|C<3>}	120.4265	1.248	4	120.4265	1.559	4	120.4265	1.559	4	120.4265	1.559	4	120.5654	7.926	8	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4,5]	4:3:3:	3:3:3:	4:4:3:3:	Ge[4,5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C[6a]-3:	Ge[4,5]-4:C[4,4,5]-4:C[6a]-3:C[5]-3:	C[6a](Ge[4,5]C[4,4,5]Ge[4,5]C[5])(C[6a]C[6a]2)2	C[6a](C[6a]Ge[4,5]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H)	Ge[4,5](Ge[4,5]C[4,4,5]C[6a]C[5])(C[4,4,5]C[4,4,5]C[4,5]H)(C[6a]C[6a]2)(C[5]C[5]H)	C[6a](Ge[4,5]C[4,4,5]Ge[4,5]C[5])(C[6a]C[6a]2)2{2|C<4>,4|H<1>,8|C<3>}	C[6a](C[6a]Ge[4,5]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]H){1|Ge<4>,1|H<1>,3|C<4>,5|C<3>}	Ge[4,5](Ge[4,5]C[4,4,5]C[6a]C[5])(C[4,4,5]C[4,4,5]C[4,5]H)(C[6a]C[6a]2)(C[5]C[5]H){1|C<4>,4|H<1>,7|C<3>}	120.7043	4.109	4	120.7043	16.884	4	120.7043	16.884	4	120.7043	16.884	4	120.5654	7.926	8	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4]	4:3:3:	3:3:1:	3:4:3:3:	Ge[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[4,6a]-3:Si[4]-4:C[6a]-3:C[6a]-3:	C[6a](Ge[4]C[4,6a]C[6a]Si[4])(C[6a]C[6a]Si)(C[6a]C[6a]H)	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(H)	Ge[4](C[4,6a]C[4,6a]C[6a])(Si[4]C[4,6a]CC)(C[6a]C[6a]2)2	C[6a](Ge[4]C[4,6a]C[6a]Si[4])(C[6a]C[6a]Si)(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(H){2|Si<4>,1|H<1>,3|C<3>}	Ge[4](C[4,6a]C[4,6a]C[6a])(Si[4]C[4,6a]CC)(C[6a]C[6a]2)2{2|Si<4>,3|H<1>,6|C<3>}	115.8865	1.037	2	115.8865	1.076	2	115.8865	1.076	2	115.8865	1.076	2	120.7564	13.114	22	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4]	4:3:3:	3:3:3:	3:2:2:2:	Ge[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S[4]-2:S[4]-2:S-2:	C[6a](Ge[4]S[4]2S)(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]2)(C[6a]C[6a]H)	Ge[4](C[6a]C[6a]2)(S[4]Ge[4])2(SNi)	C[6a](Ge[4]S[4]2S)(C[6a]C[6a]2)2{1|Ge<4>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,2|C<4>,3|S<2>,4|C<3>}	Ge[4](C[6a]C[6a]2)(S[4]Ge[4])2(SNi){1|S<2>,5|C<3>}	120.3595	0.330	4	120.3595	0.109	4	120.3595	0.109	4	120.3595	0.109	4	120.7564	13.114	22	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4]	4:3:3:	3:3:4:	3:3:2:4:	Ge[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[4]-3:O[4]-2:C-4:	C[6a](Ge[4]C[4]O[4]C)(C[6a]C[6a]C)2	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CCCH)	Ge[4](C[6a]C[6a]2)(C[4]C[4]P)(O[4]C[4])(CC3)	C[6a](Ge[4]C[4]O[4]C)(C[6a]C[6a]C)2{1|C<3>,1|C<4>,1|P<2>,2|H<1>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CCCH){1|O<2>,2|C<3>,3|C<4>}	Ge[4](C[6a]C[6a]2)(C[4]C[4]P)(O[4]C[4])(CC3){1|H<1>,2|C<4>,3|C<3>}	120.0970	0.629	2	120.0970	0.396	2	120.0970	0.396	2	120.0970	0.396	2	120.7564	13.114	22	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4]	4:3:3:	3:3:4:	3:4:3:3:	Ge[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:Si-4:	C[4,6a]-3:Si[4]-4:C[6a]-3:C[6a]-3:	C[6a](Ge[4]C[4,6a]C[6a]Si[4])(C[6a]C[6a]Si)(C[6a]C[6a]H)	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(SiCCF)	Ge[4](C[4,6a]C[4,6a]C[6a])(Si[4]C[4,6a]CC)(C[6a]C[6a]2)2	C[6a](Ge[4]C[4,6a]C[6a]Si[4])(C[6a]C[6a]Si)(C[6a]C[6a]H){2|C<4>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(SiCCF){1|Si<4>,2|H<1>,3|C<3>}	Ge[4](C[4,6a]C[4,6a]C[6a])(Si[4]C[4,6a]CC)(C[6a]C[6a]2)2{2|Si<4>,3|H<1>,6|C<3>}	125.6445	2.255	2	125.6445	5.085	2	125.6445	5.085	2	125.6445	5.085	2	120.7564	13.114	22	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4]	4:3:3:	3:3:4:	4:3:3:2:	Ge[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[4,5]-4:C[6a]-3:C[6a]-3:O[4]-2:	C[6a](Ge[4]C[4,5]C[6a]O[4])(C[6a]C[6a]C)2	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CH3)	Ge[4](C[4,5]C[5,6a]2C[4,5])(C[6a]C[6a]2)2(O[4]C[4,5])	C[6a](Ge[4]C[4,5]C[6a]O[4])(C[6a]C[6a]C)2{1|C<4>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CH3){1|O<2>,2|C<3>,3|C<4>}	Ge[4](C[4,5]C[5,6a]2C[4,5])(C[6a]C[6a]2)2(O[4]C[4,5]){1|O<2>,4|C<4>,9|C<3>}	120.3357	4.414	4	120.3357	19.487	4	120.3357	19.487	4	120.3357	19.487	4	120.7564	13.114	22	120.7157	10.263	36
643	643	907	0:SP2_SP2_SP3	C[6a]	C[6a]	Ge[4]	4:3:3:	3:3:4:	4:4:3:3:	Ge[4]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[4]-4:C[4]-4:C[6a]-3:C[6a]-3:	C[6a](Ge[4]C[6a]C[4]2)(C[6a]C[6a]C)2	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CH3)	Ge[4](C[4]Ge[4]CH)2(C[6a]C[6a]2)2	C[6a](Ge[4]C[6a]C[4]2)(C[6a]C[6a]C)2{1|Ge<4>,2|C<4>,3|C<3>,4|H<1>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CH3){2|C<3>,4|C<4>}	Ge[4](C[4]Ge[4]CH)2(C[6a]C[6a]2)2{4|C<4>,6|C<3>}	121.3254	3.965	8	121.3254	15.720	8	121.3254	15.720	8	121.3254	15.720	8	120.7564	13.114	22	120.7157	10.263	36
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br)	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)2	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)2{2|C<3>,2|C<4>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	117.1860	0.000	1	117.1860	0.000	1	117.1860	0.000	1	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	119.5420	0.000	1	119.5420	0.000	1	119.7010	0.051	2	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)2	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)2{2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	119.8600	0.000	1	119.8600	0.000	1	119.7010	0.051	2	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]Se)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){1|Br<1>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]Se){2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	127.2290	0.000	1	127.2290	0.000	1	122.6988	7.711	12	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]Se)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){1|Cl<1>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]Se){2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	126.8595	0.252	2	126.8595	0.064	2	122.6988	7.711	12	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]F)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){1|F<1>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]F){2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	123.4670	0.000	1	123.4670	0.000	1	122.6988	7.711	12	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]H){2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	121.3085	0.835	6	121.3085	0.698	6	122.6988	7.711	12	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]H)	Se(C[6a]C[6a,6a]C[6a])2(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]H){2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])2(O)	120.0595	0.050	2	120.0595	0.003	2	122.6988	7.711	12	121.9315	8.886	15	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[6a]-3:Se-3:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C)	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]Se)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C){1|Br<1>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]Se){2|C<3>,2|C<4>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	121.9850	0.000	1	121.9850	0.000	1	121.5620	0.852	4	121.5620	0.852	4	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[6a]-3:Se-3:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C)	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,2|C<4>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	121.6660	1.399	2	121.6660	1.956	2	121.5620	0.852	4	121.5620	0.852	4	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:C[6a]-3:Se-3:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C)	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)2	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)2{2|C<3>,2|C<4>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	120.9310	0.000	1	120.9310	0.000	1	121.5620	0.852	4	121.5620	0.852	4	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:4:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)2	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)2{2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	126.8910	0.000	1	125.3013	1.922	3	125.3013	1.922	3	125.3013	1.922	3	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	Se	3:3:3:	3:3:3:	3:4:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)2	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO){1|Se<3>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)2{2|C<3>,4|H<1>}	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	124.5065	0.231	2	125.3013	1.922	3	125.3013	1.922	3	125.3013	1.922	3	122.3239	7.716	22	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:2:3:	3:3:1:	3:3:1:	C[6a]-3:N[6a]-2:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SeC[6a]Cl)	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SeC[6a]Cl){1|Se<4>,1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)	120.1880	0.000	1	120.1880	0.000	1	120.1880	0.000	1	120.1880	0.000	1	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:1:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Br-1:Br-1:	C[6a](C[6a]C[6a]H)2(SeBr2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(Br)2	C[6a](C[6a]C[6a]H)2(SeBr2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>}	Se(C[6a]C[6a]2)(Br)2	119.5913	1.239	4	119.1739	0.844	10	119.1739	0.844	10	118.9539	0.546	24	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:1:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Br-1:Br-1:	C[6a](C[6a]C[6a]H)2(SeBr2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(Br)2	C[6a](C[6a]C[6a]H)2(SeBr2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(Br)2	119.1985	0.769	2	119.1739	0.844	10	119.1739	0.844	10	118.9539	0.546	24	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:1:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Br-1:Br-1:	C[6a](C[6a]C[6a]H)2(SeBr2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(Br)2	C[6a](C[6a]C[6a]H)2(SeBr2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>}	Se(C[6a]C[6a]2)(Br)2	118.7442	0.566	4	119.1739	0.844	10	119.1739	0.844	10	118.9539	0.546	24	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:1:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:Cl-1:	C[6a](C[6a]C[6a]H)2(SeCl2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]H)2(SeCl2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|F<1>,1|H<1>}	Se(C[6a]C[6a]2)(Cl)2	118.4543	0.323	4	118.7967	0.319	14	118.7967	0.319	14	118.9539	0.546	24	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:1:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:Cl-1:	C[6a](C[6a]C[6a]H)2(SeCl2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]H)2(SeCl2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(Cl)2	118.9442	0.261	4	118.7967	0.319	14	118.7967	0.319	14	118.9539	0.546	24	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:1:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Cl-1:Cl-1:	C[6a](C[6a]C[6a]H)2(SeCl2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]H)2(SeCl2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>}	Se(C[6a]C[6a]2)(Cl)2	118.9267	0.771	6	118.7967	0.319	14	118.7967	0.319	14	118.9539	0.546	24	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:	C[6a](C[6a]C[6a]H)2(SeOO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]C)(H)	Se(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(SeOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	Se(C[6a]C[6a]2)(OC)(O)	118.0910	0.000	1	118.0910	0.000	1	119.2047	1.294	4	119.2047	1.294	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:	C[6a](C[6a]C[6a]H)2(SeOO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]C)(H)	Se(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(SeOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	Se(C[6a]C[6a]2)(OH)(O)	118.4690	0.000	1	118.4690	0.000	1	119.2047	1.294	4	119.2047	1.294	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:	C[6a](C[6a]C[6a]H)2(SeOO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(OC)(O)	C[6a](C[6a]C[6a]H)2(SeOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>}	Se(C[6a]C[6a]2)(OC)(O)	120.5710	0.000	1	120.5710	0.000	1	119.2047	1.294	4	119.2047	1.294	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:2:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-1:	C[6a](C[6a]C[6a]H)2(SeOO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(OH)(O)	C[6a](C[6a]C[6a]H)2(SeOO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>}	Se(C[6a]C[6a]2)(OH)(O)	119.6880	0.000	1	119.6880	0.000	1	119.2047	1.294	4	119.2047	1.294	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:2:2:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:O-2:	C[6a](C[6a]C[6a]H)2(SeOO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(OH)2	C[6a](C[6a]C[6a]H)2(SeOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(OH)2	118.7820	0.062	2	118.7820	0.004	2	118.7820	0.004	2	118.7820	0.004	2	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	119.5030	0.000	1	119.5030	0.000	1	119.0440	0.227	3	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	119.0780	0.000	1	118.8145	0.139	2	119.0440	0.227	3	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]Br){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	118.5510	0.000	1	118.8145	0.139	2	119.0440	0.227	3	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	111.6000	0.000	1	114.5203	5.339	10	115.0174	5.724	12	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	111.1830	0.601	2	114.5203	5.339	10	115.0174	5.724	12	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){1|F<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	115.3450	0.000	1	114.5203	5.339	10	115.0174	5.724	12	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	115.9820	0.823	6	114.5203	5.339	10	115.0174	5.724	12	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])2(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])2(O)	117.5030	0.301	2	117.5030	0.091	2	115.0174	5.724	12	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]H)2(SeC[5a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SeC[5a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(O)	118.7755	1.155	2	118.7755	1.333	2	118.7755	1.333	2	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]Br)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	C[6a](C[6a]C[6a]H)2(SeC[6a]Br){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(Br)	118.8915	2.748	6	118.8915	7.551	6	118.8915	7.551	6	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]Cl)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)2(Cl)	C[6a](C[6a]C[6a]H)2(SeC[6a]Cl){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)2(Cl)	119.0615	2.313	4	119.0615	5.351	4	118.8672	5.963	6	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]Cl)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)	C[6a](C[6a]C[6a]H)2(SeC[6a]Cl){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)	118.4785	3.648	2	118.4785	13.308	2	118.8672	5.963	6	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	Se(C[6a]C[6a]2)2(O)	119.0420	1.237	2	119.0420	1.531	2	119.4641	2.672	22	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	119.7278	1.672	4	119.5063	2.852	20	119.4641	2.672	22	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	119.1675	0.467	4	119.5063	2.852	20	119.4641	2.672	22	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	119.8317	1.959	6	119.5063	2.852	20	119.4641	2.672	22	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	119.2385	1.811	2	119.5063	2.852	20	119.4641	2.672	22	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	119.2698	2.646	4	119.5063	2.852	20	119.4641	2.672	22	118.2285	7.069	51	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:2:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)2(SeC[6a]N)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)2(NS)	C[6a](C[6a]C[6a]H)2(SeC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)2(NS)	119.0925	1.545	2	119.0925	2.387	2	118.9706	2.115	18	118.9706	2.115	18	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:2:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)2(SeC[6a]N)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)2(NSe)	C[6a](C[6a]C[6a]H)2(SeC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)2(NSe)	118.9554	1.495	16	118.9554	2.236	16	118.9706	2.115	18	118.9706	2.115	18	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:3:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SeC[6a]2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)3	C[6a](C[6a]C[6a]H)2(SeC[6a]2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)3	119.0242	3.265	6	119.0242	10.662	6	119.0242	10.662	6	119.0242	10.662	6	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:4:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	116.9570	0.000	1	117.8265	0.755	4	117.8265	0.755	4	118.7278	2.772	12	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:4:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	118.5570	0.304	2	117.8265	0.755	4	117.8265	0.755	4	118.7278	2.772	12	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:4:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SeC[6a]C){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	117.2350	0.000	1	117.8265	0.755	4	117.8265	0.755	4	118.7278	2.772	12	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:3:4:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SeC[6a]C)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SeC[6a]C){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	119.1784	1.826	8	119.1784	3.336	8	119.1784	3.336	8	118.7278	2.772	12	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:4:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	111.3170	0.000	1	112.7603	1.565	3	112.7603	1.565	3	113.5165	3.330	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:4:1:	C[6a,6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO)	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SeCO){1|Se<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]Se)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	Se(C[6a]C[6a,6a]C[6a])(CH3)(O)	113.4820	0.065	2	112.7603	1.565	3	112.7603	1.565	3	113.5165	3.330	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:4:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeCO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeCO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	115.7850	0.000	1	115.7850	0.000	1	115.7850	0.000	1	113.5165	3.330	4	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:1:	3:4:3:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:C-3:	C[6a](C[6a]C[6a]H)2(SeCC)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(CF3)(CCC)	C[6a](C[6a]C[6a]H)2(SeCC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	Se(C[6a]C[6a]2)(CF3)(CCC)	118.7120	3.806	2	118.7120	14.483	2	118.7120	14.483	2	118.7120	14.483	2	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:4:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CHHN)	Se(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CHHN){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)2(O)	119.2850	0.851	2	119.2850	0.725	2	119.2347	10.382	6	119.2347	10.382	6	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:4:	3:3:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-1:	C[6a](C[6a]C[6a]C)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CH3)	Se(C[6a]C[6a]2)2(O)	C[6a](C[6a]C[6a]C)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CH3){1|C<3>,2|C<4>}	Se(C[6a]C[6a]2)2(O)	119.2095	4.130	4	119.2095	17.059	4	119.2347	10.382	6	119.2347	10.382	6	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:4:	3:3:2:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:N-2:	C[6a](C[6a]C[6a]C)2(SeC[6a]N)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CC3)	Se(C[6a]C[6a]2)2(NS)	C[6a](C[6a]C[6a]C)2(SeC[6a]N){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CC3){1|C<3>,2|C<4>}	Se(C[6a]C[6a]2)2(NS)	117.6195	9.975	2	117.6195	99.504	2	117.6195	99.504	2	118.2582	35.549	6	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:4:	3:3:2:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:O-2:	C[6a](C[6a]C[6a]C)2(SeC[6a]O)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CH3)	Se(C[6a]C[6a]2)2(OH)	C[6a](C[6a]C[6a]C)2(SeC[6a]O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CH3){1|C<3>,2|C<4>}	Se(C[6a]C[6a]2)2(OH)	118.5775	5.067	4	118.5775	25.673	4	118.5775	25.673	4	118.2582	35.549	6	118.5307	6.507	137	119.0555	8.353	159
643	643	908	0:SP2_SP2_SP2	C[6a]	C[6a]	Se	3:3:3:	3:3:4:	3:4:1:	C[6a]-3:C[6a]-3:Se-3:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeCO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CHHO)	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SeCO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CHHO){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(CC[6a]HH)(O)	122.7860	0.000	1	122.7860	0.000	1	122.7860	0.000	1	122.7860	0.000	1	118.5307	6.507	137	119.0555	8.353	159
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:2:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:C[6]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6])	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(O[6]C[6])	S(C[6a]C[6,6a]C[6a])(C[6]C[6]2)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6]){1|C<3>,1|S<2>,2|C<4>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(O[6]C[6]){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6]C[6]2)	120.9500	0.000	1	120.9500	0.000	1	120.9500	0.000	1	120.6223	0.152	13	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:2:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(O[6]C[6,6a])	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(O[6]C[6,6a]){2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])2	120.5205	0.305	4	120.5950	0.155	12	120.5950	0.155	12	120.6223	0.152	13	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:2:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(O[6]C[6,6a])	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(O[6]C[6,6a]){2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])2	120.6322	0.446	8	120.5950	0.155	12	120.5950	0.155	12	120.6223	0.152	13	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:2:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:S[6]-2:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]O)(SC)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(S[6]C[6])	S(C[6a]C[6,6a]C[6a])(CH3)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]O)(SC){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(S[6]C[6]){1|O<2>,1|S<2>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(CH3)	118.7745	0.149	2	118.7745	0.022	2	118.7745	0.022	2	118.7745	0.022	2	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]C)(SC[6a])	C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]S)(C[6]N[6]O)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]C)(SC[6a]){1|N<3>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]S)(C[6]N[6]O){1|C<2>,1|C<4>,4|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	122.3070	0.000	1	122.3070	0.000	1	122.3070	0.000	1	121.1555	0.630	4	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a])	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	120.8570	0.000	1	120.8570	0.000	1	120.8570	0.000	1	121.1555	0.630	4	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a])	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	120.7290	0.334	2	120.7290	0.111	2	120.7290	0.111	2	121.1555	0.630	4	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S)	S(C[6a]C[6,6a]C[6a])(CF3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6,6a]O)(C[6a]C[6a]S){1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(CF3)	118.3640	0.000	1	118.3640	0.000	1	118.3640	0.000	1	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(SC)	C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H)	S(C[6a]C[6,6a]C[6a])(CCHH)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(SC){1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(C[6]C[6]H){1|Re<6>,1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(CCHH)	114.9130	0.470	2	114.9130	0.220	2	118.2634	5.779	7	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	120.6700	0.000	1	120.6700	0.000	1	118.2634	5.779	7	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O)	S(C[6a]C[6,6a]C[6a])(CF3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	S(C[6a]C[6,6a]C[6a])(CF3)	119.2930	0.345	2	119.0360	0.258	3	118.2634	5.779	7	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O)	S(C[6a]C[6,6a]C[6a])(CF3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]S)(C[6]C[6]O){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(CF3)	118.5220	0.000	1	119.0360	0.258	3	118.2634	5.779	7	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]N[6]O)	S(C[6a]C[6,6a]C[6a])(CH3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|O<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]C[6a]S)(C[6]N[6]O){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6,6a]C[6a])(CH3)	120.2400	0.000	1	120.2400	0.000	1	118.2634	5.779	7	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC)	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(N[6]C[6]H)	S(C[6a]C[6,6a]C[6a])(CH3)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]S[6])(C[6a]C[6a]S)(N[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,2|S<2>}	S(C[6a]C[6,6a]C[6a])(CH3)	119.3170	0.559	2	119.3170	0.312	2	119.3170	0.312	2	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6,6a]	S	3:3:2:	3:3:3:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:N[6,6]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC)	C[6,6a](C[6,6a]C[6a]C[6])(N[6,6]C[6,6]C[6])(C[6a]C[6a]S)	S(C[6a]C[6,6a]C[6a])(CCHH)	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC){1|C<3>,4|C<4>}	C[6,6a](C[6,6a]C[6a]C[6])(N[6,6]C[6,6]C[6])(C[6a]C[6a]S){1|N<3>,2|C<3>,8|H<1>}	S(C[6a]C[6,6a]C[6a])(CCHH)	116.5730	0.253	2	116.5730	0.064	2	116.5730	0.064	2	118.1657	3.898	12	119.6209	3.197	31	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:2:2:	3:3:3:	3:4:	C[6a,6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(SC)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]N[6a]S)	S(C[6a]C[6a,6a]N[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a])(SC){5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]N[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a,6a]N[6a])(CH3)	121.1620	0.077	3	121.1620	0.006	3	121.1620	0.006	3	118.0753	4.040	12	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:2:2:	3:3:3:	3:4:	C[6a,6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S)	S(C[6a]C[6a,6a]N[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]N[6a])(CCHH)	117.5230	0.270	2	117.5230	0.073	2	117.0464	0.790	9	118.0753	4.040	12	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:2:2:	3:3:3:	3:4:	C[6a,6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S)	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]N[6a])(CC[6a]CH)	116.2320	0.428	4	116.2320	0.183	4	117.0464	0.790	9	118.0753	4.040	12	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:2:2:	3:3:3:	3:4:	C[6a,6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]S)	S(C[6a]C[6a,6a]N[6a])(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]S){1|H<1>,3|C<3>}	S(C[6a]C[6a,6a]N[6a])(CC[6a]HH)	117.3060	0.000	1	117.3060	0.000	1	117.0464	0.790	9	118.0753	4.040	12	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:2:2:	3:3:3:	3:4:	C[6a,6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]S)	S(C[6a]C[6a,6a]N[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]S){2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]N[6a])(CH3)	117.6050	0.000	1	118.0690	0.431	2	117.0464	0.790	9	118.0753	4.040	12	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:2:2:	3:3:3:	3:4:	C[6a,6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]S)	S(C[6a]C[6a,6a]N[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(SC){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]S){2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]N[6a])(CH3)	118.5330	0.000	1	118.0690	0.431	2	117.0464	0.790	9	118.0753	4.040	12	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O[6a]-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(O[6a]C[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SC[6a]){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(O[6a]C[6a]){1|O<1>,2|O<2>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.3730	0.000	1	120.3730	0.000	1	120.3730	0.000	1	120.3730	0.000	1	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:2:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]N[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(N[6a]C[6a])	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]N[6a])2(SC){5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(N[6a]C[6a]){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	S(C[6a]C[6a,6a]2)(CC[6a]HH)	120.7555	8.214	4	120.7555	67.471	4	120.7555	67.471	4	120.1077	45.520	6	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:2:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	118.8120	4.489	2	118.8120	20.149	2	118.8120	20.149	2	120.1077	45.520	6	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(CN)	121.1870	0.000	1	121.1870	0.000	1	121.1870	0.000	1	121.1695	0.201	11	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|Cl<1>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	121.4035	0.266	4	121.4035	0.071	4	121.1677	0.223	10	121.1695	0.201	11	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	121.0215	0.685	4	121.0215	0.469	4	121.1677	0.223	10	121.1695	0.201	11	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	120.9885	0.132	2	120.9885	0.017	2	121.1677	0.223	10	121.1695	0.201	11	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]2)(CCO)	119.0325	0.142	6	119.0325	0.020	6	119.0325	0.020	6	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S){1|H<1>,1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	120.0715	0.026	2	120.0715	0.001	2	119.6895	1.151	8	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	119.2540	0.417	2	119.2540	0.174	2	119.6895	1.151	8	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)2	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]2)2	119.4460	2.613	2	119.4460	6.830	2	119.6895	1.151	8	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a])	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC[6a]){1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]H){2|H<1>,3|C<3>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	119.9865	0.293	2	119.9865	0.086	2	119.6895	1.151	8	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a,6a](C[3x6a]C[5a,6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[5a,6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	120.5520	0.000	1	120.5520	0.000	1	120.5520	0.000	1	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[5a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]Cl)(SC[5a])	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]Cl)(SC[5a]){1|Cl<1>,1|S<2>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Cl)(C[6a]C[6a]S){2|Cl<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	123.7370	0.000	1	123.7370	0.000	1	123.7370	0.000	1	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC[6a])	C[6a,6a](C[5,6a,6a]C[5,6a,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	119.6298	2.137	5	119.6298	4.568	5	121.5103	5.935	13	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Br<1>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]S){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	125.5660	0.000	1	125.5660	0.000	1	121.5103	5.935	13	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]I)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|I<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]I)(C[6a]C[6a]S){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	124.3650	0.000	1	124.3650	0.000	1	121.5103	5.935	13	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<3>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]S)2{2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	123.2660	0.393	2	123.2660	0.155	2	121.5103	5.935	13	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.8410	1.649	2	121.2555	1.365	4	121.5103	5.935	13	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<3>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.6700	0.062	2	121.2555	1.365	4	121.5103	5.935	13	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]2)(C[6a]C[6a]S){2|H<1>,6|C<3>}	S(C[6a]C[6a,6a]C[6a])2	122.2070	3.622	2	122.2070	13.117	2	122.2070	13.117	2	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a,6a]2)(C[6a,6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(SC){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]2)(C[6a,6a]C[6a]2)(C[6a]C[6a]S){3|H<1>,5|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCO)	122.2190	0.000	1	122.2190	0.000	1	122.2190	0.000	1	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:B[5]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SB[5])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(B[5]C[5]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SB[5]){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(B[5]C[5]2)	121.1900	0.000	1	121.1900	0.000	1	121.1900	0.000	1	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCO)	120.8920	0.000	1	120.8920	0.000	1	120.8920	0.000	1	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	119.0910	0.000	1	119.0910	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(SC[6a])	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(SC[6a]){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	122.2150	0.000	1	122.2150	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|Br<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.4480	0.000	1	121.4480	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a]){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|Cl<1>,1|N<2>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.2890	0.000	1	120.7995	0.521	2	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a]){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.3100	0.000	1	120.7995	0.521	2	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]As)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|As<3>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]As)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	124.0660	0.000	1	124.0660	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]B)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|B<3>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]B)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.4730	0.000	1	120.4730	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	125.7610	0.000	1	125.7610	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	119.1260	0.000	1	119.1260	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]P)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|P<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]P)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	123.7970	0.994	2	123.5177	0.728	3	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]P)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|P<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]P)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	122.9590	0.000	1	123.5177	0.728	3	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|Br<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	122.2920	0.000	1	123.4663	0.383	6	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	123.7437	0.274	4	123.4663	0.383	6	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	123.5310	0.000	1	123.4663	0.383	6	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<2>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	122.5473	0.868	4	122.0026	2.049	5	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<3>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Se)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	119.8240	0.000	1	122.0026	2.049	5	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.7950	0.000	1	121.7950	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])2	117.1985	2.340	2	119.0241	5.243	8	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])2	119.6327	2.114	6	119.0241	5.243	8	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SC[6a]){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a]S){1|N<3>,2|H<1>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	119.7690	0.000	1	119.7690	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])2	121.1300	1.085	10	121.1300	1.178	10	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){2|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|C<3>,4|S<2>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	116.3195	0.929	4	116.3195	0.862	4	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|S<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.5190	0.000	1	121.5190	0.000	1	120.9791	6.068	48	120.8701	5.294	82	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)	S(C[6a]C[6a,6a]2)(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S){1|H<1>,1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]2)(CCHH)	119.5170	0.888	2	119.5170	0.789	2	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S)	S(C[6a]C[6a,6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]S){1|H<1>,1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]2)(CH3)	119.2376	0.207	5	119.2376	0.043	5	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(CC3)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]2)(CC3)	119.8370	0.054	2	119.8370	0.003	2	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H){1|S<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a,6a]2)(CH3)	120.1075	0.129	2	119.9087	0.127	3	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]S)(C[6a]C[6a]H){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]2)(CH3)	119.5110	0.000	1	119.9087	0.127	3	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]H)	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	S(C[6a]C[6a,6a]2)(CC[6a]HH)	118.6780	0.000	1	118.6780	0.000	1	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a,6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a,6a]S)	S(C[6a]C[6a,6a]2)(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(SC){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a,6a]S){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]2)(CC[6a]HH)	121.4910	0.000	1	121.4910	0.000	1	119.6279	0.515	14	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC)	C[6a,6a](C[3x6a]C[6,6a,6a]C[6a,6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[3x6a]C[6,6a,6a]C[6a,6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	116.3844	0.299	8	116.3844	0.090	8	116.4135	0.108	13	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	116.4602	0.405	5	116.4602	0.164	5	116.4135	0.108	13	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a,6a](C[5,6a,6a]C[5,6a,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CC3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a,6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CC3)	116.5952	6.887	5	116.5952	47.429	5	117.5418	43.320	6	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|Br<1>,1|H<1>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]S){2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	122.2750	0.000	1	122.2750	0.000	1	117.5418	43.320	6	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	116.0400	0.325	3	116.0400	0.106	3	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CHHS)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CHHS)	116.6050	0.000	1	116.6050	0.000	1	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|Br<1>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]Br)(C[6a]C[6a]S){2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	122.0885	1.182	2	122.0885	1.396	2	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)	116.8610	0.000	1	117.0443	0.074	3	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|S<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)	117.1360	0.314	2	117.0443	0.074	3	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]S)2{2|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	123.5335	1.886	2	123.5335	3.556	2	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CF3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC){1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a,6a]C[6a])(CF3)	119.7505	0.279	2	119.7505	0.078	2	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|O<2>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	121.8600	0.000	1	121.8600	0.000	1	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|S<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	120.7980	0.000	1	120.7980	0.000	1	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(SC)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(SC){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)	119.8530	0.000	1	119.8530	0.000	1	119.3196	8.047	16	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	S	3:3:2:	3:3:3:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a,6a](C[6a]C[5a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,4|C<3>}	C[6a,6a](C[6a]C[5a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a]S){1|S<2>,3|C<3>,4|H<1>}	S(C[6a]C[6a,6a]C[6a])(CH3)	120.9740	0.000	1	120.9740	0.000	1	120.9740	0.000	1	118.4701	9.021	50	119.9114	8.587	162	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	2:3:1:	3:3:	N[6a]-2:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(SC[6a])	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]H)(SC[6a]){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]S)(H){2|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	114.7110	0.000	1	114.7110	0.000	1	114.7110	0.000	1	114.7110	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	2:3:2:	3:1:	N[6a]-2:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:N-2:	C[6a]-3:Cl-1:	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]N)(SCl)	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]S)(NS)	S(C[6a]C[6a]N[6a])(Cl)	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]N)(SCl){1|C<3>,1|N<2>}	C[6a](N[6a]C[5a,6a])(C[6a]N[6a]S)(NS){1|C<3>,1|N<2>}	S(C[6a]C[6a]N[6a])(Cl)	115.0250	0.000	1	115.0250	0.000	1	115.0250	0.000	1	115.0250	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	2:3:2:	3:4:	S[6a]-2:C[6a]-3:S-2:	S[6a]-2:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](S[6a]C[5a,6a])(C[6a]S[6a]S)(SC)	C[6a](S[6a]C[5a,6a])(C[6a]S[6a]S)(SC)	S(C[6a]C[6a]S[6a])(CH3)	C[6a](S[6a]C[5a,6a])(C[6a]S[6a]S)(SC){2|C<3>}	C[6a](S[6a]C[5a,6a])(C[6a]S[6a]S)(SC){2|C<3>}	S(C[6a]C[6a]S[6a])(CH3)	121.3587	1.912	3	121.3587	3.655	3	121.3587	3.655	3	121.3587	3.655	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	2:3:4:	3:4:	N[6a]-2:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]S)(CH3)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]S)(CH3){2|C<3>}	S(C[6a]C[6a]N[6a])(CCHH)	116.6245	0.011	2	116.6245	0.000	2	117.0588	0.519	4	117.0588	0.519	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	2:3:4:	3:4:	N[6a]-2:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]S)(CH3)	S(C[6a]C[6a]N[6a])(CC[5]HH)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]C)(SC){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]S)(CH3){2|C<3>}	S(C[6a]C[6a]N[6a])(CC[5]HH)	117.4930	0.897	2	117.4930	0.804	2	117.0588	0.519	4	117.0588	0.519	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(H){2|C<3>}	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	115.4495	0.252	2	115.4495	0.064	2	115.4495	0.064	2	117.6664	4.493	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:3:	S[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[5a]){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]S[6a])	118.6360	0.000	1	118.6360	0.000	1	118.6360	0.000	1	117.6664	4.493	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:3:	S[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SC[6a]){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	118.6440	0.000	1	118.6440	0.000	1	118.6440	0.000	1	117.6664	4.493	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:3:	S[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SN)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	S(C[6a]C[6a]S[6a])(NC[6a]H)	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(SN){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	S(C[6a]C[6a]S[6a])(NC[6a]H)	120.1530	0.000	1	120.1530	0.000	1	120.1530	0.000	1	117.6664	4.493	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:4:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C-4:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]Br)(SC)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]S)(Br)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]Br)(SC){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]S)(Br){4|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	117.9840	0.000	1	117.9840	0.000	1	117.9840	0.000	1	117.1150	0.666	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:4:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|N<2>}	S(C[6a]C[6a]N[6a])(CH3)	116.9960	0.000	1	116.9960	0.000	1	116.6805	0.199	2	117.1150	0.666	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	3:4:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>}	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]N[6a]S)(H){1|N<2>,3|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	116.3650	0.000	1	116.3650	0.000	1	116.6805	0.199	2	117.1150	0.666	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	5:3:	S-2:C[6a]-3:N[6a]-2:	C[6a]-3:C[6a]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[6a]-3:	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])	117.1703	0.877	3	117.1703	0.768	3	117.1703	0.768	3	117.1703	0.768	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:1:	6:3:	S-2:C[6a]-3:N[6a]-2:	C[6a]-3:C[6a]-3:H-1:	C[5x3,5x5,20x6]-6:C[6a]-3:	C[6a](SC[5x3,5x5,20x6])(C[6a]C[6a]H)(N[6a]C[6a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])	C[6a](SC[5x3,5x5,20x6])(C[6a]C[6a]H)(N[6a]C[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])	116.6910	0.000	1	116.6910	0.000	1	116.6910	0.000	1	116.6910	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:2:	3:3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(CN){2|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	115.5920	0.000	1	115.5920	0.000	1	115.5920	0.000	1	115.5920	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:1:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:H-1:	C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(SH)	C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]S)(CCH)	S(C[6a]C[6a]N[6a])(H)	C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(SH){1|H<1>,2|C<3>}	C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]S)(CCH){2|C<3>}	S(C[6a]C[6a]N[6a])(H)	123.6560	0.000	1	123.6560	0.000	1	123.6560	0.000	1	123.6560	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(CHO)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]S)(CHO){2|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	117.9100	0.000	1	117.9100	0.000	1	117.9100	0.000	1	117.8152	1.433	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](N[6a]C[5,6a])(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[5,6a])(C[6a]C[6a]2)(SC[6a]){1|O<1>,2|C<3>,2|N<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.6000	0.537	2	118.6000	0.289	2	117.7837	2.144	3	117.8152	1.433	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:3:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]S)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(SC[6a]){5|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]S){2|H<1>,6|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	116.1510	0.000	1	116.1510	0.000	1	117.7837	2.144	3	117.8152	1.433	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:4:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(SC)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[5a,6a])(C[6a]C[6a]C)(SC){1|N<3>,2|C<3>}	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]S)(COO){4|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	117.4170	0.000	1	117.4170	0.000	1	118.9920	4.961	2	119.1050	2.519	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:4:	N[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]C)(SC){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){2|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	120.5670	0.000	1	120.5670	0.000	1	118.9920	4.961	2	119.1050	2.519	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:2:	3:3:3:	3:4:	S[6a]-2:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(SC)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(COO)	S(C[6a]C[6a]S[6a])(CCHH)	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(SC){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(COO){2|C<3>}	S(C[6a]C[6a]S[6a])(CCHH)	119.3310	0.000	1	119.3310	0.000	1	119.3310	0.000	1	119.1050	2.519	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:3:	3:3:1:	5:3:	S-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	B[3x3,3x5,12x6]-5:C[6a]-3:	C[6a](SB[3x3,3x5,12x6])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(C[6a]C[6a]2)	C[6a](SB[3x3,3x5,12x6])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(B[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(C[6a]C[6a]2)	121.1335	3.631	2	121.1335	13.184	2	121.1335	13.184	2	120.6753	4.756	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:3:	3:3:1:	5:3:	S-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[6a]-3:	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)	C[6a](SC[3x3,4,3x5,14x6])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]2)	120.2170	0.494	2	120.2170	0.244	2	120.2170	0.244	2	120.6753	4.756	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:3:	3:3:1:	6:3:	S-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	B[5x3,5x5,20x6]-6:C[6a]-3:	C[6a](SB[5x3,5x5,20x6])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)	C[6a](SB[5x3,5x5,20x6])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)	120.0893	0.801	4	120.0955	0.386	8	120.0955	0.386	8	120.0955	0.386	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	2:3:3:	3:3:1:	6:3:	S-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:H-1:	B[5x3,5x5,20x6]-6:C[6a]-3:	C[6a](SB[5x3,5x5,20x6])(C[6a]C[6a]H)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)	C[6a](SB[5x3,5x5,20x6])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)	120.1018	0.508	4	120.0955	0.386	8	120.0955	0.386	8	120.0955	0.386	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:Cl-1:	C[6a]-3:C[5a]-3:	C[6a](C[6a]N[6a]Cl)(N[6a]C[6a])(SC[5a])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(Cl)	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	C[6a](C[6a]N[6a]Cl)(N[6a]C[6a])(SC[5a]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(Cl){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[5a]C[5a]2)	119.3410	0.000	1	119.3410	0.000	1	119.3410	0.000	1	120.2941	6.369	7	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	117.7790	0.000	1	117.7790	0.000	1	117.7790	0.000	1	120.2941	6.369	7	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]N[6a]2)	121.3160	1.177	3	121.3160	1.384	3	120.9878	7.144	5	120.2941	6.369	7	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]N[6a])2	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])2	120.4955	5.000	2	120.4955	25.000	2	120.9878	7.144	5	120.2941	6.369	7	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C-4:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCHH)	117.6020	0.000	1	117.6020	0.000	1	117.7685	0.055	2	117.7685	0.055	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C-4:	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]N[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	117.9350	0.000	1	117.9350	0.000	1	117.7685	0.055	2	117.7685	0.055	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:C-2:	C[5a]-3:C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(SC[5a])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(CN)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(SC[5a]){1|C<3>,1|S<2>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(CN){1|C<2>,1|C<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]N[6a])	117.6850	0.000	1	117.6850	0.000	1	117.6850	0.000	1	117.3254	0.640	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6]-3:	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6])	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6]){1|C<2>,1|C<3>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6]){1|C<2>,1|C<3>}	S(C[6a]C[6a]N[6a])(C[6]C[6]2)	117.8455	0.893	2	117.8455	0.798	2	117.8455	0.798	2	117.3254	0.640	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a])	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a]){1|C<2>,1|C<3>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(SC[6a]){1|C<2>,1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	117.0454	0.809	5	117.0454	0.655	5	117.0454	0.655	5	117.3254	0.640	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:2:3:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:C[6]-3:	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(SC[6])	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(NHH)	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	C[6a](C[6a]N[6a]N)(N[6a]C[6a])(SC[6]){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]S)(N[6a]C[6a])(NHH){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]N[6])	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|N<3>}	S(C[6a]C[6a]N[6a])(SC)	123.3190	0.000	1	123.3190	0.000	1	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC[5a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|N<3>}	S(C[6a]C[6a]N[6a])(SC[5a])	125.8380	0.000	1	125.8380	0.000	1	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC[6])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6])	120.7480	0.000	1	120.7480	0.000	1	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	124.9025	0.134	2	123.2502	14.744	13	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|N<3>}	S(C[6a]C[6a]N[6a])(SC[6a])	120.0308	4.746	5	123.2502	14.744	13	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	125.3823	0.673	6	123.2502	14.744	13	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SS){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<4>,1|N<2>}	S(C[6a]C[6a]N[6a])(SC[6a])	125.8010	0.000	1	125.8010	0.000	1	123.4094	12.248	17	123.4094	12.248	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[5,6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(SC[5a])	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a])(SC[5a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]S)(H){1|C<3>,2|C<4>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	124.2620	0.000	1	124.2620	0.000	1	124.2620	0.000	1	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]H)(C[6a]N[6a]S)(Br)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(SC[6a]){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]S)(Br){1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.3918	0.383	4	119.3918	0.146	4	119.3918	0.146	4	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])	124.6840	0.000	1	124.6840	0.000	1	124.6840	0.000	1	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:As-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SAs)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(AsCS)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SAs){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(AsCS)	119.7903	1.191	4	119.7903	1.418	4	119.7903	1.418	4	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CC[5a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[5a]2)	118.5210	0.000	1	118.5210	0.000	1	121.7283	8.410	6	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	124.1543	0.801	3	124.1543	0.642	3	121.7283	8.410	6	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CNN)	C[6a](C[6a]C[6a]H)(N[6a]N[6a])(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|N<2>,1|S<2>}	S(C[6a]C[6a]N[6a])(CNN)	119.6930	2.130	2	119.6930	4.536	2	121.7283	8.410	6	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[5]N[5]2)	116.9845	0.712	2	116.9845	0.507	2	116.9845	0.507	2	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[5a]N[5a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[5a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[5a]N[5a]2)	116.3860	0.279	2	116.3860	0.078	2	116.3860	0.078	2	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<2>,1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	115.0190	0.000	1	115.0190	0.000	1	123.5531	9.368	10	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|H<1>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]S)(H){1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	124.9180	0.000	1	124.9180	0.000	1	123.5531	9.368	10	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]S)2(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]S)2(H){1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	124.2772	0.688	6	124.4493	0.456	8	123.5531	9.368	10	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]S)2(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6a]){1|N<2>,2|S<2>}	C[6a](C[6a]N[6a]S)2(H){1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	124.9655	0.334	2	124.4493	0.456	8	123.5531	9.368	10	121.2772	10.791	30	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(CCHH)	124.9290	0.000	1	124.9290	0.000	1	124.9290	0.000	1	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CCCH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(CCCH)	116.9770	0.000	1	116.9770	0.000	1	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(H){1|C<2>,3|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	117.6210	0.000	1	118.1935	0.656	2	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(H){4|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	118.7660	0.000	1	118.1935	0.656	2	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(CCHH)	120.3340	0.000	1	118.6523	8.193	9	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCHH)	118.6315	3.505	6	118.6523	8.193	9	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCHH)	117.8740	0.291	2	118.6523	8.193	9	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CCHP)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCHP)	117.3380	0.000	1	117.3380	0.000	1	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CC[5]HH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[5]HH)	117.5670	0.957	3	117.5670	0.915	3	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[5a]HH)	124.9480	0.000	1	124.9480	0.000	1	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CC[6]HH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6]HH)	116.5360	0.000	1	116.5360	0.000	1	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	116.9375	0.524	11	116.9375	0.274	11	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CHHS)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CHHS)	117.1510	0.000	1	117.1510	0.000	1	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]S)(H){3|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	117.6980	0.000	1	117.6980	0.000	1	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]S)2(H)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|H<1>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]S)2(H){1|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	122.4590	6.019	2	119.8102	21.444	4	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]S)2(H)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC){1|N<2>,2|S<2>}	C[6a](C[6a]N[6a]S)2(H){1|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	117.1615	0.204	2	119.8102	21.444	4	118.0903	6.398	35	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SC[6]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	125.2880	0.000	1	125.2880	0.000	1	125.2880	0.000	1	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:1:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]I)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(I)	S(C[6a]C[6a]N[6a])(CCCH)	C[6a](C[6a]C[6a]I)(N[6a]C[6a])(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(I){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(CCCH)	119.3370	0.000	1	119.3370	0.000	1	119.3370	0.000	1	118.4925	8.419	38	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6,6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC[6a]){1|C<3>,2|N<3>}	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]S)(CN){1|C<4>,1|H<1>,2|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	115.5120	0.000	1	115.5120	0.000	1	115.5120	0.000	1	117.7125	2.900	6	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	116.9320	0.000	1	116.6055	0.213	2	118.1526	2.172	5	117.7125	2.900	6	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){1|C<2>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	116.2790	0.000	1	116.6055	0.213	2	118.1526	2.172	5	117.7125	2.900	6	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|C<4>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(CN){1|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.1840	0.499	3	119.1840	0.249	3	118.1526	2.172	5	117.7125	2.900	6	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6,6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a])(SC){1|C<3>,2|C<4>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]S)(CN){1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]N[6a])(CCHH)	118.5010	0.588	4	118.5010	0.345	4	118.5010	0.345	4	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){4|C<3>}	S(C[6a]C[6a]N[6a])(CCHH)	118.0740	0.000	1	118.0740	0.000	1	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){4|C<3>}	S(C[6a]C[6a]N[6a])(CC[5a]HH)	117.6850	0.000	1	117.6850	0.000	1	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	118.6140	0.000	1	118.6140	0.000	1	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(CN){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	117.9792	0.603	8	117.9792	0.364	8	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]S)(CN){2|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	118.4310	0.000	1	118.4310	0.000	1	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]S)(CN){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	117.3850	0.587	3	117.3850	0.344	3	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(CH3)	120.1680	0.000	1	118.1842	1.900	5	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN){1|C<3>,1|N<2>}	S(C[6a]C[6a]N[6a])(CH3)	117.3270	0.747	3	118.1842	1.900	5	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN){1|C<3>,1|N<3>}	S(C[6a]C[6a]N[6a])(CH3)	118.7720	0.000	1	118.1842	1.900	5	117.9857	0.674	20	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6])	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6]){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){1|C<4>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	119.4120	0.000	1	118.4160	1.984	2	118.1510	1.203	3	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6])	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6]){3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]S)(CN){1|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	117.4200	0.000	1	118.4160	1.984	2	118.1510	1.203	3	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6])	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(CN)	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(CN){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6]C[6]O[6]H)	117.6210	0.000	1	117.6210	0.000	1	118.1510	1.203	3	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:2:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(OC)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(OC){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	117.0400	0.000	1	117.0400	0.000	1	117.0400	0.000	1	118.0433	0.674	28	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(SC[6])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6])	119.8490	0.000	1	119.8490	0.000	1	120.3060	0.418	2	121.5122	2.083	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	120.7630	0.000	1	120.7630	0.000	1	120.3060	0.418	2	121.5122	2.083	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(NOO)	S(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(NOO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC)	122.7950	0.000	1	122.7950	0.000	1	122.7185	0.012	2	121.5122	2.083	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:2:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(NOO)	S(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(NOO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(SC[6a])	122.6420	0.000	1	122.6420	0.000	1	122.7185	0.012	2	121.5122	2.083	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	120.3585	2.807	2	120.3585	7.876	2	120.3585	7.876	2	119.8220	4.802	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:3:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(SC[6a])	C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]N[6a]S)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(N[6a]C[6a])(SC[6a]){1|N<2>,2|C<3>,2|N<3>}	C[6a](C[6a]N[6a]N[6])(C[6a]C[6a]2)(C[6a]N[6a]S){2|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.7490	0.000	1	118.7490	0.000	1	118.7490	0.000	1	119.8220	4.802	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a])(SC)	C[6a](C[6a]C[6a,6a]H)(C[6]C[5a,6]2)(C[6a]N[6a]S)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a])(SC){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6]C[5a,6]2)(C[6a]N[6a]S){2|N<3>,4|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	117.3310	0.469	3	117.3310	0.220	3	117.3310	0.220	3	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	120.3590	0.000	1	120.2917	1.189	3	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	120.2580	1.540	2	120.2917	1.189	3	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(CNO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	119.3980	0.966	2	119.3980	0.933	2	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CCHH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CCHH)	121.4170	0.858	2	121.4170	0.737	2	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	121.7628	0.610	5	121.7628	0.372	5	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	120.5700	0.000	1	120.9790	0.335	2	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	121.3880	0.000	1	120.9790	0.335	2	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(COO){1|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	121.7860	0.000	1	121.7860	0.000	1	121.0042	1.170	15	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(N[6a]N[6a])(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]2)(N[6a]N[6a])(SC){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]S){1|N<2>,1|S<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(CH3)	119.4340	0.697	3	119.4340	0.486	3	119.4340	0.486	3	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]S)(NOO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](C[6a]C[6a]N)(N[6a]C[6a])(SC){1|C<3>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]S)(NOO){1|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	122.3960	0.000	1	122.3960	0.000	1	122.3960	0.000	1	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:O[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(SC)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]S)(COO)	S(C[6a]C[6a]O[6a])(CCHH)	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(SC){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]S)(COO){1|C<3>,1|H<1>}	S(C[6a]C[6a]O[6a])(CCHH)	125.0870	0.000	1	125.0870	0.000	1	125.0870	0.000	1	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:3:	3:4:	C[6a]-3:S[6a]-2:S-2:	N[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a,6a]O)(C[6a]S[6a]S)	S(C[6a]C[6a]S[6a])(CCHH)	C[6a](C[6a]C[6a]N[5a])(S[6a]C[6a,6a])(SC){1|N<2>,1|O<1>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a,6a]O)(C[6a]S[6a]S){1|H<1>,1|N<2>,3|C<3>}	S(C[6a]C[6a]S[6a])(CCHH)	120.8002	0.791	6	120.8002	0.626	6	120.8002	0.626	6	120.6083	2.968	29	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:4:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(CH3)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(CH3){1|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	117.5400	0.000	1	117.5400	0.000	1	118.2193	0.350	3	118.2193	0.350	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:2:2:	3:3:4:	3:4:	C[6a]-3:N[6a]-2:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(CHHO)	S(C[6a]C[6a]N[6a])(CC[6a]HH)	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(SC){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]S)(CHHO){1|C<3>}	S(C[6a]C[6a]N[6a])(CC[6a]HH)	118.5590	0.093	2	118.5590	0.009	2	118.2193	0.350	3	118.2193	0.350	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a])	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.4420	0.000	1	120.4420	0.000	1	120.4420	0.000	1	118.3230	4.503	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	O[6a]-2:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(H)	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a]){2|C<3>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(H){1|O<1>,2|C<3>}	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	118.3290	0.000	1	118.3290	0.000	1	118.3290	0.000	1	118.3230	4.503	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]){4|C<3>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){3|C<3>}	S(C[6a]C[6a]2)2	116.1980	0.000	1	116.1980	0.000	1	116.1980	0.000	1	118.3230	4.503	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(CHHS)	117.3700	0.395	2	117.3700	0.156	2	120.6380	8.984	5	119.0871	10.864	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H){1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	122.6850	0.279	2	122.6850	0.078	2	120.6380	8.984	5	119.0871	10.864	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]Se)(C[6a]N[6a]H)(SC)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]Se)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]S)(H){1|Se<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	123.0800	0.000	1	123.0800	0.000	1	120.6380	8.984	5	119.0871	10.864	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC){4|C<3>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){3|C<3>}	S(C[6a]C[6a]2)(CF3)	114.1920	0.000	1	114.1920	0.000	1	116.5023	4.021	3	119.0871	10.864	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC)	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC){2|C<3>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	117.6575	0.186	2	117.6575	0.035	2	116.5023	4.021	3	119.0871	10.864	8	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SS)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SS){6|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(SC[6a])	121.7485	0.161	2	121.7485	0.026	2	121.7485	0.026	2	121.7485	0.026	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a])	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]){6|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)2	117.6040	0.468	2	117.6040	0.219	2	117.6040	0.219	2	117.6040	0.219	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CF3)	121.3175	0.374	2	121.3175	0.140	2	121.3175	0.140	2	121.3175	0.140	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	2:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	O[6a]-2:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]){2|C<3>}	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(CH3){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	119.2440	0.000	1	119.2440	0.000	1	119.2440	0.000	1	119.2440	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:H-1:	C[6a](C[6a]N[6a]H)2(SH)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]N[6a]H)2(SH){1|C<3>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(H)	122.1370	5.855	2	122.1370	34.279	2	122.1370	34.279	2	122.1370	34.279	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:Cl-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(Cl)	S(C[6a]C[6a]2)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.3730	0.000	1	119.3730	0.000	1	119.3730	0.000	1	119.3278	1.741	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SC)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CNS)	117.3630	0.000	1	117.3630	0.000	1	119.0337	3.002	3	119.3278	1.741	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SC)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CNO)	119.8690	1.348	2	119.8690	1.816	2	119.0337	3.002	3	119.3278	1.741	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(SC[6a]){1|C<2>,3|C<3>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|N<3>,2|C<3>}	S(C[6a]C[6a]2)2	120.1650	0.000	1	120.1650	0.000	1	120.1650	0.000	1	119.3278	1.741	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:Cl-1:	C[6a]-3:C-4:	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]S)(N[6a]N[6a])(Cl)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC){1|Cl<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(N[6a]N[6a])(Cl){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	117.9420	0.000	1	117.9420	0.000	1	117.9420	0.000	1	118.3417	0.137	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(SC)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(SC){1|C<2>,1|C<3>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	118.5415	0.187	2	118.5415	0.035	2	118.5415	0.035	2	118.3417	0.137	3	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(NC[6a]C)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(NC[6a]C){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CF3)	121.2085	1.410	4	121.2085	1.987	4	121.2085	1.987	4	121.2085	1.987	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:C-4:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(SC[5a])	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CH3)	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(SC[5a]){1|C<2>,3|C<3>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CH3){1|N<3>,2|C<3>}	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	120.1985	0.564	2	120.1985	0.318	2	120.1985	0.318	2	120.1985	0.318	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:4:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:O[6a]-2:C-4:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(SC)	C[6a](C[6a]C[6a,6a]S)(O[6a]C[6a])(CCHH)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]O[6a]C)(SC){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(O[6a]C[6a])(CCHH){1|O<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	119.5090	0.000	1	119.5090	0.000	1	119.5090	0.000	1	120.8260	0.653	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:2:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(SC)	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CHHN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a])(CHHN){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	121.1552	0.385	4	121.1552	0.148	4	121.1552	0.148	4	120.8260	0.653	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(SH){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,2|C<3>}	S(C[6a]C[6a]2)(H)	120.8275	1.395	2	120.8275	1.946	2	120.8275	1.946	2	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SH){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(H)	122.4530	0.000	1	122.4530	0.000	1	122.3036	3.862	5	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]F)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]F)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<2>,1|C<3>,1|F<1>}	S(C[6a]C[6a]2)(H)	122.2662	2.267	4	122.2662	5.140	4	122.3036	3.862	5	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(H)	119.8760	0.000	1	119.8760	0.000	1	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(H)	118.1670	0.000	1	119.4124	0.591	8	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(H)	119.5903	0.627	7	119.4124	0.591	8	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SH){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|F<1>}	S(C[6a]C[6a]2)(H)	119.5450	0.000	1	119.5450	0.000	1	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(H)	119.1844	0.325	8	119.1844	0.106	8	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<3>}	S(C[6a]C[6a]2)(H)	120.4599	1.344	8	118.6252	7.242	13	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(H)	115.6898	1.032	5	118.6252	7.242	13	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(H)	118.2120	2.819	3	119.2500	9.606	4	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(H)	122.3640	0.000	1	119.2500	9.606	4	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(H)	118.9290	0.000	1	120.6276	1.054	10	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	122.7790	0.000	1	120.6276	1.054	10	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(H)	120.5710	0.528	8	120.6276	1.054	10	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(H)	120.0280	0.000	1	120.1294	5.033	16	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(H)	119.8985	3.607	4	120.1294	5.033	16	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(H)	120.4778	2.236	4	120.1294	5.033	16	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	120.8912	1.083	4	120.1294	5.033	16	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(H)	120.0035	2.210	2	120.1294	5.033	16	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	116.9660	0.000	1	120.1294	5.033	16	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)2(SH)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)2(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(H)	118.5660	0.591	8	118.5660	0.349	8	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(SH){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(H)	120.4100	0.000	1	120.4100	0.000	1	119.4944	3.566	70	119.7114	3.985	77	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CN)	118.2500	0.000	1	118.2500	0.000	1	118.2500	0.000	1	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	118.4952	0.113	4	118.8407	0.200	10	118.8407	0.200	10	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	119.1580	0.522	4	118.8407	0.200	10	118.8407	0.200	10	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SS){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(SC[6a])	118.8970	0.233	2	118.8407	0.200	10	118.8407	0.200	10	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]S)(H){1|N<2>,1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CN)	121.5205	5.331	2	121.5205	28.418	2	121.5205	28.418	2	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(SC[5])	117.4043	0.414	3	117.4043	0.171	3	117.4043	0.171	3	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	117.4448	0.532	10	117.4448	0.283	10	117.4448	0.283	10	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	116.4645	0.104	2	116.4645	0.011	2	120.0973	7.389	8	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	123.5395	0.224	2	123.5395	0.050	2	120.0973	7.389	8	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(SC[6a])	119.6155	0.334	2	119.6155	0.112	2	120.0973	7.389	8	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)2(SS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)2(SS){2|Cl<1>,1|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){2|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)(SC[6a])	120.7695	0.303	2	120.7695	0.092	2	120.0973	7.389	8	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(SN)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(SS){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|N<3>}	S(C[6a]C[6a]2)(SN)	120.8510	0.000	1	120.8510	0.000	1	121.1551	7.271	12	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]F)2(SS)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]F)2(SS){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|S<2>}	S(C[6a]C[6a]2)(SC[6a])	121.5130	0.925	7	121.1827	7.988	11	121.1551	7.271	12	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]F)2(SS)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]F)2(SS){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(SC[6a])	120.6047	4.921	4	121.1827	7.988	11	121.1551	7.271	12	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC)	117.4520	0.000	1	117.4520	0.000	1	120.3497	10.822	7	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CN)	124.9650	0.000	1	124.9650	0.000	1	120.3497	10.822	7	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|N<3>,1|S<4>}	S(C[6a]C[6a]2)(CN)	122.0060	0.000	1	122.0060	0.000	1	120.3497	10.822	7	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CMo)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CMo)	119.5062	3.143	4	119.5062	9.881	4	120.3497	10.822	7	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC)	121.9655	0.484	2	121.9360	0.082	4	120.7267	8.102	11	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(NC)	121.9065	0.094	2	121.9360	0.082	4	120.7267	8.102	11	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5])	121.4590	0.000	1	121.6075	0.044	2	120.7267	8.102	11	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(NC[5])	121.7560	0.000	1	121.6075	0.044	2	120.7267	8.102	11	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NS)	118.0900	0.000	1	118.0900	0.000	1	120.7267	8.102	11	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6])	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6])	119.7362	4.563	4	119.7362	20.817	4	120.7267	8.102	11	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(OC)	121.1590	0.521	3	121.1590	0.272	3	120.9130	0.423	4	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:O-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(OC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(OC[6])	120.1750	0.000	1	120.1750	0.000	1	120.9130	0.423	4	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[5])	121.8230	0.441	3	121.8230	0.194	3	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	124.1410	0.313	10	124.1410	0.098	10	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	120.7940	0.240	2	120.7940	0.058	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.2900	0.820	3	121.2945	0.267	75	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	121.3363	0.464	72	121.2945	0.267	75	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SS)	121.4190	0.000	1	121.4190	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	118.7585	0.360	2	118.7585	0.130	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	120.0835	0.667	2	122.2867	6.622	4	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SS){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	124.4900	0.075	2	122.2867	6.622	4	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	121.8270	0.000	1	121.8270	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC)	123.3320	0.000	1	123.3320	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(SC[6a])	124.5183	0.930	19	122.3508	5.637	40	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	120.1998	1.353	17	122.3508	5.637	40	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(SC[6a])	120.5945	0.347	2	122.3508	5.637	40	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(SC[6a])	121.7995	0.366	2	122.3508	5.637	40	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SS)	121.0590	0.707	7	121.0590	0.500	7	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	S(C[6a]C[6a]2)(SC[6a])	124.2340	0.000	1	124.2340	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(SC[6a])	126.0040	0.000	1	126.0040	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(SC)	121.0700	0.000	1	121.0700	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(SC[6a])	121.6225	0.237	2	121.6225	0.056	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<1>}	S(C[6a]C[6a]2)(SC[6a])	124.7250	0.000	1	120.6100	14.984	4	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(SC[6a])	119.2383	3.345	3	120.6100	14.984	4	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	115.6132	0.999	4	118.4943	15.821	7	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(SC[6a])	121.4000	3.035	2	118.4943	15.821	7	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	124.2070	0.000	1	118.4943	15.821	7	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	118.7540	4.746	2	118.7540	22.525	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC)	120.3320	5.767	2	120.3320	33.260	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[5])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC[5])	120.1985	2.823	2	120.1985	7.972	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	121.4290	4.832	2	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	114.7530	0.000	1	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.7830	7.975	2	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	119.7654	3.655	14	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.0115	4.383	10	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	120.2086	3.290	10	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(SC[6a])	119.9725	5.251	6	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(SC[6a])	120.4254	2.286	10	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(SC[6a])	120.2700	1.358	8	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	119.8893	4.176	28	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.0270	4.118	4	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	119.8633	5.587	6	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	124.5938	0.703	4	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(SC[6a])	119.5620	2.201	2	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	116.0270	0.000	1	120.1301	14.472	108	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SN[5])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SN[5])	120.4170	7.437	2	120.4170	55.314	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SS)	119.9917	1.704	4	119.9917	2.902	4	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	125.0340	0.000	1	125.0340	0.000	1	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	120.2685	5.438	2	120.2685	29.576	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(SC[6])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6])	120.7763	3.265	6	120.7763	10.659	6	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.8013	4.659	36	120.8013	21.711	36	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)2(SS){1|N<2>,2|N<3>}	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a])	119.7013	4.503	4	119.7013	20.275	4	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.2965	2.870	2	120.2965	8.238	2	120.9567	10.244	333	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(O)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	112.0480	0.000	1	112.0480	0.000	1	112.0480	0.000	1	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-1:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(S)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	114.0100	0.000	1	114.0100	0.000	1	114.0100	0.000	1	120.7190	10.053	403	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[5a]-3:	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a])	C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[5,6a]S)(Cl)	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a]){1|Cl<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[5,6a]S)(Cl){3|C<3>}	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	117.4245	3.099	2	117.4245	9.605	2	116.9750	5.409	3	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[5a]-3:	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]S)(Cl)	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]C[6a]Cl)(SC[5a]){1|S<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]S)(Cl){3|C<3>}	S(C[6a]C[5,6a]C[6a])(C[5a]N[5a]S[5a])	116.0760	0.000	1	116.0760	0.000	1	116.9750	5.409	3	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]C)(H)	S(C[6a]C[5,6a]C[6a])(C[6]C[6]2)	C[6a](C[5,6a]C[5,6a]O[5])(C[6a]C[6a]H)(SC[6]){1|C<3>,3|C<4>}	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[5,6a]C[6a])(C[6]C[6]2)	120.5730	0.000	1	120.5730	0.000	1	120.5730	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,2|C<3>,2|N<2>}	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|S<2>,2|C<3>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	122.9425	0.045	2	122.9425	0.002	2	121.4397	6.777	3	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[5,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	118.4340	0.000	1	118.4340	0.000	1	121.4397	6.777	3	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5a,6a]C[6a])(CNS)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[5a,6a]C[6a])(CNS)	119.4690	0.184	2	119.4690	0.034	2	119.4690	0.034	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H){1|S<2>,2|C<3>}	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	124.0718	1.181	6	124.0718	1.396	6	123.8345	3.053	11	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H){1|S<2>,2|C<3>}	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	123.2195	0.500	2	123.2195	0.250	2	123.8345	3.053	11	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	122.8000	0.000	1	122.8000	0.000	1	123.8345	3.053	11	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[5a,6a]C[6a])2	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|N<2>,1|N<3>}	S(C[6a]C[5a,6a]C[6a])2	124.2550	4.559	2	124.2550	20.788	2	123.8345	3.053	11	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H)	S(C[6a]C[6,6a]C[6a])(C[6]C[6]2)	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6]){1|C<3>,1|S<2>,2|C<4>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6,6a]C[6a])(C[6]C[6]2)	119.1690	0.000	1	119.1690	0.000	1	119.1690	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	120.6347	0.261	3	120.6347	0.068	3	120.2585	0.227	15	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H)	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6,6a]C[6a])2	120.1132	0.341	4	120.1132	0.117	4	120.2585	0.227	15	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6,6a]C[6a])2	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6,6a]C[6a])2	120.1901	0.554	8	120.1901	0.307	8	120.2585	0.227	15	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a,6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CC[6a]N)	118.0320	0.000	1	118.0320	0.000	1	118.0320	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC[6a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]S)(H){1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.3046	2.263	5	118.3046	5.121	5	118.3046	5.121	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(Br)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(Br){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	117.7290	0.000	1	117.7290	0.000	1	117.7290	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[5a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]Cl)(SC[5a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]S)(Cl)	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]Cl)(SC[5a]){1|Cl<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]S)(Cl){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])	117.2710	0.000	1	117.2710	0.000	1	117.2710	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B[5]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SB[5])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(B[5]C[5]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SB[5]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(B[5]C[5]2)	118.0530	0.000	1	118.0530	0.000	1	118.0530	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(SC){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCO)	116.6500	0.000	1	116.6500	0.000	1	117.0775	0.366	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CCO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCO)	117.5050	0.000	1	117.5050	0.000	1	117.0775	0.366	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	115.8170	0.000	1	117.3252	1.031	8	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|I<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	116.4750	0.000	1	117.3252	1.031	8	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	117.9350	0.122	2	117.3252	1.031	8	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	117.3430	1.578	2	117.3252	1.031	8	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	117.8770	0.601	2	117.3252	1.031	8	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6,6a]H)(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])2	114.8560	2.427	2	114.8560	5.889	2	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|As<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	114.2670	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|B<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.4730	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	114.2690	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.8090	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|P<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	114.8390	1.126	2	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|P<4>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	115.0160	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|Br<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.9820	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	114.7963	0.216	4	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	115.2760	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	119.1440	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<2>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	116.3268	1.027	4	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|Se<3>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.3110	0.000	1	116.3009	4.624	19	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(H){2|C<3>}	S(C[6a]C[6a,6a]C[6a])2	121.6836	2.524	8	121.6836	6.370	8	117.6081	8.946	37	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(SC[6a])	C[6a](C[5,6a]C[5,6a]Si[5])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(SC[6a]){1|Si<4>,1|C<3>,1|H<1>}	C[6a](C[5,6a]C[5,6a]Si[5])(C[6a]C[6a]S)(H){1|Si<4>,1|O<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	118.4695	0.303	2	118.4695	0.092	2	118.4695	0.092	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:F-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]F)(SC[6a])	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]F)(SC[6a]){1|F<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]S)(F){1|F<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)2	121.4470	0.964	2	121.4470	0.930	2	121.4470	0.930	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.2020	0.007	2	117.2020	0.000	2	117.2020	0.000	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5a]){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	115.6620	0.000	1	115.6620	0.000	1	115.6620	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CCO)	118.8400	0.907	5	118.8400	0.823	5	118.8970	0.678	6	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCS)	119.1820	0.000	1	119.1820	0.000	1	118.8970	0.678	6	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2)	120.2483	4.543	3	120.2483	20.641	3	120.2483	20.641	3	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a]){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|O<2>,2|C<3>,2|H<1>}	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	120.3160	0.000	1	120.3160	0.000	1	120.3160	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	118.3910	0.000	1	118.3910	0.000	1	118.3910	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	121.5660	0.000	1	121.5660	0.000	1	121.5660	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)	119.6380	0.000	1	119.6380	0.000	1	119.6380	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	119.0685	0.012	2	119.0685	0.000	2	119.0685	0.000	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.8155	0.391	2	117.8155	0.153	2	117.8155	0.153	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	119.0757	0.460	3	119.0757	0.212	3	119.0757	0.212	3	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	120.6990	0.000	1	120.6990	0.000	1	119.7233	4.816	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.9030	0.000	1	117.9030	0.000	1	119.7233	4.816	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|Cl<1>,1|H<1>,1|N<2>}	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	117.9290	0.000	1	117.9290	0.000	1	119.7233	4.816	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	122.3620	0.000	1	122.3620	0.000	1	119.7233	4.816	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	122.2050	0.000	1	122.2050	0.000	1	121.3242	4.552	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|C<4>,1|F<1>}	S(C[6a]C[6a]2)(CCN)	121.1458	2.077	12	121.1458	4.314	12	121.3242	4.552	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(CC[6a]N)	121.9170	4.832	2	121.9170	23.352	2	121.3242	4.552	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CSS)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CSS)	121.3610	0.414	2	121.3610	0.172	2	121.3242	4.552	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]F)(SC[6a])	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]F)(SC[6a]){1|F<1>,2|C<3>}	C[6a](C[6a]C[5a,6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|S<2>}	S(C[6a]C[6a]2)2	121.4235	1.046	2	121.4235	1.094	2	121.0964	3.299	14	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(F){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	118.5620	3.666	2	118.5620	13.437	2	121.0964	3.299	14	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]F)2(SC[6a])	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]F)2(SC[6a]){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	121.4715	1.153	6	121.4715	1.329	6	121.0964	3.299	14	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]F)2(SC[6a])	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]F)2(SC[6a]){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|C<6>,1|F<1>}	S(C[6a]C[6a]2)2	121.6372	1.487	4	121.6372	2.212	4	121.0964	3.299	14	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[5a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(CC[5a]C[6a])(C[6a]C[6a]2)	120.3085	4.093	2	120.3085	16.756	2	120.3085	16.756	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	120.5860	2.529	2	120.5860	6.394	2	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	117.6185	2.771	2	117.6185	7.679	2	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	117.9093	0.717	3	117.9093	0.514	3	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,5a]C[5,6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,5a]C[5,6a])(C[6a]C[6a]2)	119.9355	5.194	2	119.9355	26.975	2	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	119.9615	4.413	2	120.0025	8.126	4	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	120.0435	2.213	2	120.0025	8.126	4	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	119.8263	3.634	20	120.0995	11.981	23	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]N[5])(C[6a]C[6a]2)	121.9210	0.767	3	120.0995	11.981	23	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	122.1990	3.227	2	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	121.2180	2.876	4	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	120.3625	4.416	2	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	119.8700	2.891	32	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	120.2900	0.618	7	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	120.3010	1.248	4	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	118.9640	3.345	4	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	119.1917	1.996	8	119.9756	6.598	63	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]N[5]O[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]N[5]O[5])(C[6a]C[6a]2)	120.2165	1.583	2	120.2165	2.507	2	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	116.7422	1.784	4	116.7422	3.181	4	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	120.7336	3.743	8	120.7336	14.012	8	119.8587	8.208	113	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	122.2620	0.000	1	122.2620	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.7590	0.000	1	120.7590	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	114.9860	0.000	1	114.9860	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	121.1950	0.000	1	121.1950	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	120.5238	0.812	4	120.8422	0.786	6	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	121.4790	0.856	2	120.8422	0.786	6	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	119.0240	0.000	1	120.2687	1.399	3	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	120.8910	0.689	2	120.2687	1.399	3	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	123.2540	0.000	1	123.2540	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	123.7920	0.000	1	123.7920	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	119.4130	4.405	2	119.4130	19.406	2	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	117.1230	0.000	1	117.1230	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	120.6110	0.000	1	120.6110	0.000	1	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)	120.6172	3.713	4	120.6172	13.789	4	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	115.8900	0.000	1	120.2141	12.555	51	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.4820	3.889	6	120.2141	12.555	51	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.7545	3.770	4	120.2141	12.555	51	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.2559	3.680	34	120.2141	12.555	51	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.0700	2.898	6	120.2141	12.555	51	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	123.2710	0.000	1	120.2400	16.959	30	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	120.5977	3.857	6	120.2400	16.959	30	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	120.1547	4.371	20	120.2400	16.959	30	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	120.4270	5.433	2	120.2400	16.959	30	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]2)(C[6a]C[6a]2)	116.3940	0.000	1	120.2400	16.959	30	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.6045	0.766	2	120.3653	10.077	4	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.1260	5.424	2	120.3653	10.077	4	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	119.8345	4.224	2	120.1212	17.039	10	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	119.7773	5.523	4	120.1212	17.039	10	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	120.4380	3.520	2	120.1212	17.039	10	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	120.7790	5.469	2	120.1212	17.039	10	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	120.3874	2.289	8	120.2788	3.704	14	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	120.1340	1.499	6	120.2788	3.704	14	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	120.2991	3.462	8	120.3430	11.738	10	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	120.5185	4.652	2	120.3430	11.738	10	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	118.1840	0.000	1	119.7601	7.861	19	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	120.2000	2.731	2	119.7601	7.861	19	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	119.8036	2.957	16	119.7601	7.861	19	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]N[5a]S[5a])(C[6a]C[6a]2)	119.9375	3.584	2	119.9375	12.847	2	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5a]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	120.6480	6.016	2	120.6480	36.193	2	120.2174	10.907	165	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6]C[6]N[6])(C[6a]C[6a]2)	118.0080	0.000	1	118.0080	0.000	1	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5,6]C[6])(C[6a]C[6a]2)	119.7880	1.153	2	119.7880	1.328	2	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5a,6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5a,6]2)(C[6a]C[6a]2)	120.1397	3.655	6	120.1397	13.356	6	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)	120.2850	0.296	2	120.0860	1.243	6	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6a]C[6])(C[6a]C[6a]2)	119.9865	1.415	4	120.0860	1.243	6	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6a]N[6])(C[6a]C[6a]2)	119.8430	1.704	2	119.8430	2.904	2	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6]N[6])(C[6a]C[6a]2)	120.3025	2.071	2	120.2968	1.668	4	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6]C[6]N[6])(C[6a]C[6a]2)	120.2910	0.846	2	120.2968	1.668	4	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]S[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6]S[6])(C[6a]C[6a]2)	119.7900	3.913	2	119.7900	15.313	2	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]N[5a,6]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]N[5a,6]C[6])(C[6a]C[6a]2)	119.7862	2.645	4	119.7862	6.994	4	119.9458	4.744	27	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:As-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SAs)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(AsC[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SAs){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<3>}	S(C[6a]C[6a]2)(AsC[6a]2)	119.4985	0.019	2	119.4985	0.000	2	119.4985	0.000	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-3:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BFeO)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BFeO)	120.4505	3.480	2	120.4505	12.108	2	120.0285	2.547	10	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-3:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BHN)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BHN)	120.2810	2.475	2	120.2810	6.125	2	120.0285	2.547	10	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-3:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BSS)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BSS)	119.8037	0.884	6	119.8037	0.781	6	120.0285	2.547	10	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B[5]-3:	C[6a](C[6a]C[6a]H)2(SB[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(B[5]O[5]2)	C[6a](C[6a]C[6a]H)2(SB[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(B[5]O[5]2)	120.7210	3.657	2	120.7210	13.375	2	120.7210	13.375	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CNO)	115.6170	0.000	1	115.6170	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCO)	120.2706	0.880	5	120.2706	0.774	5	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCS)	119.6990	0.000	1	119.6990	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)	122.1510	0.000	1	122.1510	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	117.0450	0.000	1	117.0450	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCC)	112.8545	1.546	2	112.8545	2.391	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	118.4120	0.000	1	119.3837	0.546	11	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCO)	119.4809	0.701	10	119.3837	0.546	11	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]C)	119.3430	0.000	1	119.3430	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]N)	118.4260	0.000	1	118.4260	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CNO)	117.2470	0.045	2	117.2470	0.002	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(CCC)	118.6310	0.000	1	118.6310	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(COO)	117.0280	0.000	1	117.0280	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCC)	117.6280	0.000	1	117.6280	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	119.3560	0.000	1	119.3560	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCH)	119.5193	0.710	7	119.5193	0.504	7	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCO)	120.4400	0.000	1	120.4400	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]O)	117.2980	0.000	1	117.2980	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5]N)	120.2710	0.000	1	120.2710	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]C)	118.1585	0.197	2	118.1585	0.039	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CN[5]O)	121.5540	0.000	1	121.5540	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CFF)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(CFF)	119.0570	0.000	1	119.0570	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(CCC)	115.9030	0.000	1	115.9030	0.000	1	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCH)	122.4845	0.405	2	122.4845	0.164	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCO)	116.9850	0.000	1	117.6690	0.936	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCO)	118.3530	0.000	1	117.6690	0.936	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCO)	119.7809	1.215	15	119.7809	1.476	15	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CBC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CBC)	120.7668	2.925	4	120.7668	8.557	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CB[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CB[5]C)	120.2005	3.505	2	120.2005	12.286	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CBrC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CBrC)	119.8370	4.533	2	119.8370	20.544	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCC)	120.5773	2.517	14	120.2171	7.221	38	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCC)	119.8032	1.259	4	120.2171	7.221	38	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCC)	119.9780	2.881	18	120.2171	7.221	38	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCC)	120.6755	5.918	2	120.2171	7.221	38	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCF)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCF)	120.0175	6.896	2	120.0175	47.561	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCH)	120.0825	1.724	4	120.3404	10.867	20	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCH)	120.5030	7.693	2	120.3404	10.867	20	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCH)	120.5100	2.403	6	120.3404	10.867	20	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)	120.0808	3.202	6	120.3404	10.867	20	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCH)	120.9635	7.520	2	120.3404	10.867	20	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCN)	119.6938	2.164	32	119.6938	4.681	32	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	119.9657	1.481	8	119.9612	2.301	52	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	120.0177	1.959	12	119.9612	2.301	52	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCO)	120.0352	1.058	8	119.9612	2.301	52	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	119.9246	1.540	22	119.9612	2.301	52	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	119.7110	1.383	2	119.9612	2.301	52	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCS)	120.1343	3.344	14	120.0541	8.907	22	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCS)	119.9137	2.432	8	120.0541	8.907	22	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[3x6]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[3x6]O)	119.5387	2.036	4	119.5387	4.144	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]C)	120.2295	5.888	2	120.3305	10.394	6	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5]C)	121.0460	3.801	2	120.3305	10.394	6	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]C)	119.7160	1.024	2	120.3305	10.394	6	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]O)	119.8436	1.331	16	119.8329	1.750	18	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]O)	119.7470	1.773	2	119.8329	1.750	18	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5a]C[5])	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]C[5])	119.8971	3.893	16	119.8971	15.155	16	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5a]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]O)	119.9845	0.493	2	119.9845	0.243	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]C)	120.6355	4.239	2	120.6355	17.970	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6]O)	120.0875	2.921	2	120.2533	3.027	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]O)	120.4190	0.662	2	120.2533	3.027	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)	120.1603	2.175	4	120.1985	7.992	30	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]C)	120.6420	1.666	4	120.1985	7.992	30	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)	120.1248	3.150	22	120.1985	7.992	30	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]O)	119.6930	1.445	6	119.7678	2.269	8	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]O)	119.9920	2.302	2	119.7678	2.269	8	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CClC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CClC)	119.6290	0.238	2	119.6290	0.056	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CNN)	120.1028	3.355	6	120.1028	11.255	6	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CNO)	120.2780	3.352	2	120.3439	2.086	8	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CNO)	120.4263	0.374	4	120.3439	2.086	8	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CNO)	120.2450	1.701	2	120.3439	2.086	8	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CNS)	120.3720	0.351	2	119.9607	0.260	6	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CNS)	119.7550	0.473	4	119.9607	0.260	6	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CN[5]O)	120.4115	0.155	2	120.0480	6.894	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN[5]O)	119.6845	4.487	2	120.0480	6.894	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[6]C)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CN[6]C)	119.9800	1.192	2	119.9800	1.421	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(COO)	119.7323	0.854	4	119.7323	0.729	4	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CPP)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CPP)	120.4105	6.061	2	120.4105	36.731	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCC)	121.0375	5.191	2	121.0375	26.945	2	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CCS)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCS)	120.9644	3.731	8	120.9644	13.923	8	119.9079	5.866	372	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)	119.7515	1.907	2	120.1221	8.230	28	120.1407	7.711	36	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)	120.4638	2.417	8	120.1221	8.230	28	120.1407	7.711	36	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)	119.8995	3.164	12	120.1221	8.230	28	120.1407	7.711	36	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2)	120.2355	3.624	6	120.1221	8.230	28	120.1407	7.711	36	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]N[5]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]N[5]2)	120.2055	2.609	8	120.2055	6.805	8	120.1407	7.711	36	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2)	119.5357	4.273	3	119.5357	18.256	3	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	123.7330	0.103	2	123.7330	0.011	2	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	122.9220	0.195	2	120.7644	3.924	7	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2)	119.9014	1.618	5	120.7644	3.924	7	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	123.3277	0.625	3	123.3277	0.391	3	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2)	117.1081	1.208	8	117.1081	1.459	8	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2)	119.4040	0.037	2	119.4040	0.001	2	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	120.3970	1.076	12	120.2939	3.868	44	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(C[6]C[6]2)	121.1660	1.237	2	120.2939	3.868	44	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2)	120.5457	0.964	6	120.2939	3.868	44	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	119.9534	2.987	14	120.2939	3.868	44	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2)	120.3212	1.756	10	120.2939	3.868	44	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	120.4355	1.198	8	120.4355	1.435	8	120.1752	5.051	77	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	120.9940	0.349	2	120.9940	0.122	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	118.1470	4.595	2	118.1470	21.112	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	118.1210	0.000	1	118.1210	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	124.1755	0.357	2	124.1755	0.128	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|O<2>}	S(C[6a]C[6a]2)2	124.6650	0.000	1	122.0060	6.296	5	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|S<2>}	S(C[6a]C[6a]2)2	122.0270	0.000	1	122.0060	6.296	5	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	121.1127	2.803	3	122.0060	6.296	5	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	121.3770	0.000	1	121.3770	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	118.5670	2.304	2	118.4213	2.717	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	118.1300	0.000	1	118.4213	2.717	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	120.5175	0.190	2	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	124.0980	0.000	1	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|F<1>}	S(C[6a]C[6a]2)2	116.2950	0.000	1	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	119.3194	1.948	9	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	118.5378	1.567	12	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	120.2829	2.268	36	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|N<3>,2|C<3>}	S(C[6a]C[6a]2)2	120.0473	0.862	3	119.8138	4.769	64	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	120.2250	0.000	1	120.2250	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	117.5550	0.000	1	117.5550	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)2	118.1350	0.093	2	118.1350	0.009	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|C<2>}	S(C[6a]C[6a]2)2	123.6697	0.533	3	122.9452	1.527	6	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	122.2207	1.400	3	122.9452	1.527	6	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	115.7000	0.631	2	117.4820	9.725	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	121.0460	0.000	1	117.4820	9.725	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	124.5710	0.000	1	124.5710	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|Cl<1>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|Cl<1>,1|C<3>}	S(C[6a]C[6a]2)2	125.0200	0.000	1	125.0200	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	120.4330	0.000	1	119.5415	0.524	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	119.0610	0.557	2	119.5415	0.524	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	119.6110	0.000	1	119.5415	0.524	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	120.0340	0.000	1	120.0340	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)2	121.8800	0.000	1	121.2638	5.017	35	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)2	121.8989	2.516	16	121.2638	5.017	35	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	120.5034	2.021	14	121.2638	5.017	35	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|I<1>,1|N<3>}	S(C[6a]C[6a]2)2	121.6440	0.000	1	121.2638	5.017	35	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)2	121.0933	1.917	3	121.2638	5.017	35	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)2	122.5370	0.000	1	122.5370	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.7840	0.000	1	118.7840	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.9640	0.644	4	118.9640	0.414	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	118.2238	1.226	51	118.2238	1.503	51	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	118.7104	1.845	91	118.9108	4.258	125	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	116.1670	2.283	4	118.9108	4.258	125	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	119.9403	2.384	26	118.9108	4.258	125	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	119.5240	0.638	4	118.9108	4.258	125	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	119.0650	1.126	2	119.0650	1.267	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	125.1460	0.000	1	118.3228	4.719	99	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	118.1626	1.758	84	118.3228	4.719	99	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|N<3>,1|O<2>}	S(C[6a]C[6a]2)2	115.7392	1.427	6	118.3228	4.719	99	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	121.2547	2.715	7	118.3228	4.719	99	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|O<2>}	S(C[6a]C[6a]2)2	119.9360	0.000	1	118.3228	4.719	99	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	118.6994	1.083	14	118.6994	1.173	14	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)2	117.3840	0.000	1	117.3840	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|S<2>,1|S<4>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	120.1467	1.854	18	120.1467	3.438	18	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<3>}	S(C[6a]C[6a]2)2	122.2710	0.000	1	120.5250	2.352	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)2	119.6520	0.362	2	120.5250	2.352	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|S<2>}	S(C[6a]C[6a]2)2	124.0645	0.715	4	119.1651	13.414	15	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2	115.8900	0.689	4	119.1651	13.414	15	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2	118.7520	2.398	6	119.1651	13.414	15	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|S<3>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2	115.1470	0.000	1	119.1651	13.414	15	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2	121.6993	1.943	14	121.3587	6.804	20	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<3>}	S(C[6a]C[6a]2)2	120.7070	2.577	2	121.3587	6.804	20	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)2	120.4925	4.763	4	121.3587	6.804	20	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.1685	4.503	8	120.1685	20.275	8	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	116.6245	0.856	2	118.9481	11.501	12	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.0025	0.356	2	118.9481	11.501	12	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.0154	3.745	8	118.9481	11.501	12	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	119.9965	2.087	14	119.9965	4.357	14	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	119.5275	1.701	2	119.7797	1.379	6	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)	119.9057	1.127	4	119.7797	1.379	6	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	120.3243	0.532	4	120.2946	0.318	8	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	119.9775	0.977	2	120.2946	0.318	8	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	120.5525	0.296	2	120.2946	0.318	8	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	120.0920	4.937	2	120.3655	14.313	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	120.6390	4.274	2	120.3655	14.313	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.5118	2.319	4	120.1248	11.534	75	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.2186	2.101	11	120.1248	11.534	75	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.0818	3.665	60	120.1248	11.534	75	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	119.9585	3.493	10	119.8550	6.984	30	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	119.8031	2.018	14	119.8550	6.984	30	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	119.8033	2.815	6	119.8550	6.984	30	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	124.3785	0.541	2	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.5605	1.387	2	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	123.0600	0.000	1	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.6250	0.000	1	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	118.7935	0.401	2	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	119.7982	1.178	4	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.2683	4.082	10	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	120.3603	2.520	44	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)2	120.4257	3.155	14	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	120.3328	1.660	26	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	120.2795	2.594	94	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2	120.3043	3.557	14	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)2	119.9068	1.704	8	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.1064	2.785	110	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.4414	3.063	10	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	120.4585	3.660	20	120.2750	7.421	362	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	120.1515	0.374	2	119.8489	3.278	47	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.9857	1.647	4	119.8489	3.278	47	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.9852	1.584	4	119.8489	3.278	47	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.7105	2.196	28	119.8489	3.278	47	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	120.0906	0.651	9	119.8489	3.278	47	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	116.4610	1.192	2	117.1680	2.830	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	116.2830	0.000	1	117.1680	2.830	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.4670	0.000	1	117.1680	2.830	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.7315	0.310	2	119.5310	4.660	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,2|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	119.3305	3.705	2	119.5310	4.660	4	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	122.2347	3.531	3	122.2347	12.464	3	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.2940	3.396	3	120.8342	19.520	19	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.9355	4.671	16	120.8342	19.520	19	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	120.3965	4.021	2	120.3965	16.171	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.0835	0.009	2	122.0835	0.000	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6a])	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.2385	0.333	2	119.2385	0.111	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	119.6740	0.000	1	119.6740	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	122.2775	2.575	2	122.2775	6.628	2	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	123.3086	2.105	12	123.3086	4.429	12	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Pd)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Pd<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	122.5060	0.000	1	122.5060	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Sb)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Sb<5>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.1610	0.000	1	120.1610	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)2	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)2	124.9960	0.000	1	124.9960	0.000	1	119.8280	7.177	1109	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:In-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(InCS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(InCS)	119.9200	0.000	1	119.9200	0.000	1	120.7554	15.007	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:In-3:	C[6a](C[6a]C[6a]H)2(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(InSS)	C[6a](C[6a]C[6a]H)2(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(InSS)	121.0890	5.869	2	120.9642	19.718	4	120.7554	15.007	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:In-3:	C[6a](C[6a]C[6a]H)2(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(InSS)	C[6a](C[6a]C[6a]H)2(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(InSS)	120.8395	4.965	2	120.9642	19.718	4	120.7554	15.007	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(NCH)	120.5700	0.000	1	120.5700	0.000	1	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6a]H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[6a]H)	120.6235	0.118	2	120.6235	0.014	2	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NSS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NSS)	122.2550	0.255	2	122.2550	0.065	2	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)	119.1800	0.000	1	119.7744	17.218	5	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCC)	119.9230	4.776	4	119.7744	17.218	5	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(NCH)	120.5010	4.353	2	120.2767	13.118	4	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCH)	120.0525	4.495	2	120.2767	13.118	4	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NC[6]H)	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6]H)	119.7475	4.035	2	119.7475	16.285	2	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)2(SN)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(NCC)	C[6a](C[6a]C[6a]H)2(SN){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NCC)	121.0940	0.000	1	121.0940	0.000	1	120.4056	8.435	17	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[5]C[5]2)	122.0800	0.000	1	122.0800	0.000	1	120.7778	1.148	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:	C[6a](C[6a]C[6a]H)2(SN[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SN[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)	120.2965	0.053	2	120.4523	0.824	4	120.7778	1.148	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[5]-3:	C[6a](C[6a]C[6a]H)2(SN[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[5]C[5]2)	C[6a](C[6a]C[6a]H)2(SN[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(N[5]C[5]2)	120.6080	1.540	2	120.4523	0.824	4	120.7778	1.148	5	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:N[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(N[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)	121.2770	0.000	1	121.2770	0.000	1	121.2770	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P[4]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(P[4]N[4]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(P[4]N[4]2)	119.7490	2.111	4	119.7490	4.457	4	119.7490	4.457	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P[5]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SP[5])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(P[5]S[5]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SP[5]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|O<2>,1|S<2>}	S(C[6a]C[6a]2)(P[5]S[5]2)	118.1455	0.053	2	118.1455	0.003	2	118.1455	0.003	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P[6]-3:	C[6a](C[6a]C[6a]H)2(SP[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(P[6]C[5,6]2)	C[6a](C[6a]C[6a]H)2(SP[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(P[6]C[5,6]2)	119.9622	1.211	4	119.9622	1.466	4	119.9622	1.466	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a]Fe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a]Fe)	117.3575	1.609	2	117.3575	2.588	2	117.3575	2.588	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[5a]N[5a]2)(C[6a]C[6a]2)	120.4645	0.832	2	120.4645	0.693	2	120.4645	0.693	2	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[6a]C[5a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[6a]C[5a,6a]2)(C[6a]C[6a]2)	120.9610	3.552	4	120.9610	12.619	4	120.9610	12.619	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(N[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(N[5]C[5]S[5])(C[6a]C[6a]2)	122.8320	0.000	1	122.8320	0.000	1	122.8320	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	P-3:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(PC[3x3,4,3x5,14x6]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(PC[3x3,4,3x5,14x6]C)(C[6a]C[6a]2)	120.1467	2.505	4	120.1467	6.273	4	120.1467	6.273	4	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a])	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]S)(O)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a]){1|C<4>,4|C<3>}	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)2	116.5600	0.000	1	116.5600	0.000	1	116.5600	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:C[6a]-3:S-2:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a])	C[6a](N[6a]N[6a]C[6])(C[6a]C[6a]S)(O)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a]){1|C<4>,1|H<1>,1|N<2>}	C[6a](N[6a]N[6a]C[6])(C[6a]C[6a]S)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	116.7170	0.000	1	116.7170	0.000	1	116.7170	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:3:	C[6a]-3:N[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(SC[6a]){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	125.0540	0.000	1	125.0540	0.000	1	125.0540	0.000	1	119.8891	7.198	2115	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[5,6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[6a]-3:S-1:	C[6a]-3:C-4:	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(S)	S(C[6a]C[5,6a]C[6a])(CH3)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(S){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[5,6a]C[6a])(CH3)	128.4210	0.000	1	128.4210	0.000	1	128.4210	0.000	1	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(SC)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]S)(H)	S(C[6a]C[6,6a]C[6a])(CCHH)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]H)(SC){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6,6a]S)(H){1|H<1>,1|N<3>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(CCHH)	124.2460	0.253	2	124.2460	0.064	2	124.2460	0.064	2	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]2)(H)	S(C[6a]C[6,6a]C[6a])(CH3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|O<1>,2|C<3>,2|N<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]2)(H){1|C<2>,4|C<3>}	S(C[6a]C[6,6a]C[6a])(CH3)	120.2630	0.000	1	120.2630	0.000	1	122.7824	1.798	8	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)	121.6490	0.000	1	121.6490	0.000	1	122.7824	1.798	8	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6,6a]C[6a])(CF3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(CF3)	122.8270	0.412	2	122.9767	0.106	4	122.7824	1.798	8	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6,6a]C[6a])(CF3)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(SC){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]H)(H){1|S<2>,2|C<3>}	S(C[6a]C[6,6a]C[6a])(CF3)	123.1265	0.245	2	122.9767	0.106	4	122.7824	1.798	8	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H)	S(C[6a]C[6,6a]C[6a])(CCHH)	C[6a](C[6,6a]C[6,6a]N[6,6])(C[6a]C[6a]H)(SC){1|C<3>,4|C<4>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]C)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6,6a]C[6a])(CCHH)	124.2200	0.594	2	124.2200	0.353	2	122.7824	1.798	8	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC)	C[6a](C[6,6a]C[6,6a,6a]O[6])(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6,6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6,6a]C[6,6a,6a]O[6])(C[6a]C[6a,6a]S)(H){1|B<4>,3|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	122.9216	0.296	9	122.9216	0.088	9	122.9216	0.088	9	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(CC3)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a,6a]S)(H){1|S<2>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CC3)	122.6470	4.694	5	122.6470	22.038	5	123.0897	11.307	9	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	123.7137	0.140	3	123.7137	0.020	3	123.0897	11.307	9	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(H)	S(C[6a]C[6a,6a]C[6a])(CHHS)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CHHS)	123.4310	0.000	1	123.4310	0.000	1	123.0897	11.307	9	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)2(H)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)2(H){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	123.6098	0.917	5	123.6098	0.840	5	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[5,6a]H)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	118.7040	0.000	1	118.7040	0.000	1	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|Br<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	118.4430	1.264	2	117.4368	4.516	4	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	116.4305	2.811	2	117.4368	4.516	4	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	119.5990	0.000	1	122.2693	5.362	3	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|S<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	123.6045	0.165	2	122.2693	5.362	3	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]O)(H)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]O)(H){1|C<4>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	123.0530	0.000	1	123.0530	0.000	1	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H)	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(SC){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a,6a]C[6a])(CC[6a]HH)	122.1480	4.837	2	122.1480	23.393	2	121.2911	10.098	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]S)(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	116.9410	0.000	1	116.9410	0.000	1	120.3880	23.764	2	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[5,6a]C[5,6a]N[5])(C[6a]C[6a]S)(H){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	123.8350	0.000	1	123.8350	0.000	1	120.3880	23.764	2	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]S)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	120.7250	0.000	1	120.7250	0.000	1	118.9453	9.774	4	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(H){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	118.3520	3.543	3	118.3520	12.549	3	118.9453	9.774	4	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:B-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SB)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BC[5]HS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SB){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(BC[5]HS)	122.5390	3.834	2	122.5390	14.699	2	122.5390	14.699	2	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){5|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	123.6810	0.000	2	123.6810	0.000	2	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	117.6545	1.104	2	117.6545	1.218	2	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)	124.8620	1.607	2	124.8620	2.581	2	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]HH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)	125.9590	0.000	1	125.9590	0.000	1	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6a]CC)	119.5280	0.000	1	119.5280	0.000	1	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	122.9202	4.144	5	122.9202	17.177	5	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CHHS)	124.8480	0.000	1	124.8480	0.000	1	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]S[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a,6a]C[6a,6a]S[6a])(C[6a]C[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	124.0520	0.000	1	124.0520	0.000	1	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H){1|S<2>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	123.4717	0.574	6	123.4717	0.330	6	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC)	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]S)(H){1|O<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(CF3)	120.4910	0.000	1	120.4910	0.000	1	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	120.7340	0.000	1	120.7340	0.000	1	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(SC){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,3|C<3>}	S(C[6a]C[6a]2)(CF3)	119.0820	0.358	2	119.0820	0.128	2	122.4641	8.373	25	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(PC[6a]2O)	118.7020	0.000	1	118.7020	0.000	1	118.7020	0.000	1	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	116.5820	0.000	1	116.5820	0.000	1	119.5737	17.665	3	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	117.7600	0.000	1	117.7600	0.000	1	119.5737	17.665	3	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]Cl)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]Cl)(SC){1|C<3>,1|H<1>,1|I<1>,2|N<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	124.3790	0.000	1	124.3790	0.000	1	119.5737	17.665	3	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]Cl)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]Cl)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Cl){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	121.3985	2.109	2	121.3985	4.449	2	121.3985	4.449	2	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:B-4:	C[6a](C[6a]C[6a]F)2(SB)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(BHHN)	C[6a](C[6a]C[6a]F)2(SB){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(BHHN)	122.1248	1.830	8	122.1248	3.348	8	122.1248	3.348	8	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	121.8860	2.915	4	121.8860	8.499	4	121.8018	3.049	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]F)2(SC){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	121.4405	0.460	2	121.4405	0.212	2	121.8018	3.049	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]F)(F)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]F)2(SC){1|N<2>,2|F<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]F)(F){1|C<3>,1|F<1>}	S(C[6a]C[6a]2)(CCCH)	122.1310	0.957	2	122.1310	0.917	2	121.8018	3.049	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]F)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]F)(F)	S(C[6a]C[6a]2)(CCFF)	C[6a](C[6a]C[6a]F)2(SC){1|N<2>,2|F<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]F)(F){1|C<3>,1|F<1>}	S(C[6a]C[6a]2)(CCFF)	121.6655	0.521	2	121.6655	0.272	2	121.8018	3.049	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SB)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BC[5]HS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SB){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(BC[5]HS)	118.3100	3.166	2	118.3100	10.026	2	120.4737	10.835	20	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-4:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BC[6a]3)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(BC[6a]3)	121.0465	2.526	2	120.9090	17.040	4	120.4737	10.835	20	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-4:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BC[6a]3)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BC[6a]3)	120.7715	6.683	2	120.9090	17.040	4	120.4737	10.835	20	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-4:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BHHN)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BHHN)	120.6585	3.212	14	120.6585	10.317	14	120.4737	10.835	20	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	115.6120	0.000	1	115.6120	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	123.7200	0.000	1	123.7200	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>}	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]S)(H){1|C<2>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	123.9550	0.000	1	123.9550	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CCHH)	120.6053	3.661	3	120.2930	9.324	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	119.3560	0.000	1	120.2930	9.324	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]S)(H){1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	124.3460	0.000	1	124.3460	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	119.3850	0.000	1	119.3850	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	121.5155	0.279	2	121.5155	0.078	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	115.6210	2.425	2	115.6210	5.882	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]HH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)	114.7790	0.000	1	114.7790	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]CC)	121.2240	0.000	1	121.2240	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	117.6964	3.990	5	117.6964	15.920	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	116.4320	0.000	1	120.9243	15.687	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	123.1705	1.050	2	120.9243	15.687	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CHHS)	115.6330	0.000	1	115.6330	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|C<2>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	122.6730	0.000	1	122.6730	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC3)	120.0140	0.000	1	120.0140	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	119.0110	0.460	2	119.2337	0.254	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	119.6790	0.000	1	119.2337	0.254	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	123.5514	0.583	7	123.5514	0.340	7	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|C<2>,1|C<4>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	124.7220	0.000	1	122.9545	2.056	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|C<2>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	123.5050	0.000	1	122.9545	2.056	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	121.2410	0.465	2	122.9545	2.056	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){2|C<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	123.5090	0.386	2	122.9545	2.056	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	122.6580	0.000	1	122.6580	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC3)	118.1090	0.000	1	118.1090	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)	119.3635	0.375	2	119.9847	1.228	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCCH)	121.2270	0.000	1	119.9847	1.228	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	123.5655	0.332	2	120.5962	7.365	17	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.4919	2.500	9	120.5962	7.365	17	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	119.7628	3.027	6	120.5962	7.365	17	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]3)	118.6760	0.000	1	118.6760	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	114.4470	0.000	1	114.4470	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	111.2920	0.471	2	119.8081	15.966	18	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.8726	2.684	16	119.8081	15.966	18	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	123.0580	0.000	1	122.3908	3.973	32	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	124.6420	0.354	2	122.3908	3.973	32	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	122.0804	2.177	16	122.3908	3.973	32	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	122.3752	1.821	13	122.3908	3.973	32	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CHHS)	123.0450	0.000	1	123.0450	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]S)(H){1|C<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	123.2615	0.115	2	123.2615	0.013	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(SC){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	119.5700	3.926	2	119.5700	15.412	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	118.8470	0.324	2	118.8470	0.105	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	125.1070	0.000	1	125.1040	0.000	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(SC){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	125.1010	0.000	1	125.1040	0.000	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC3)	119.8107	1.585	4	119.8107	2.513	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCCH)	118.7250	0.000	1	118.7250	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<2>}	S(C[6a]C[6a]2)(CCHH)	124.9450	0.000	1	120.0045	9.440	15	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CCHH)	123.3933	4.208	3	120.0045	9.440	15	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	118.6246	1.524	8	120.0045	9.440	15	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	118.6487	0.658	3	120.0045	9.440	15	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(CC[5]HH)	122.1230	0.000	1	122.1230	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[5a]CH)	119.6860	0.550	2	119.6860	0.303	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6]HH)	118.8965	0.810	4	118.8965	0.656	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]3)	120.0880	0.000	1	120.0880	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	118.1725	0.025	2	119.3473	1.323	21	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]CH)	119.4710	1.140	19	119.3473	1.323	21	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	124.4963	0.540	3	118.8541	12.451	14	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	117.3154	1.993	11	118.8541	12.451	14	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CH3)	122.1805	1.873	2	123.2908	2.204	49	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CH3)	124.0055	0.725	17	123.2908	2.204	49	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	122.9598	1.655	30	123.2908	2.204	49	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	120.2950	0.000	1	120.2950	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	121.8600	0.000	1	121.8600	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CH3)	125.4310	0.000	1	124.7330	0.974	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<3>}	S(C[6a]C[6a]2)(CH3)	124.0350	0.000	1	124.7330	0.974	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CHHS)	119.3655	0.159	4	119.3655	0.025	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|Cl<1>,1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCCH)	125.5490	0.000	1	125.5490	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	125.0320	0.000	1	125.0320	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CH3)	124.5837	0.323	3	124.5837	0.104	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CHHN)	124.7710	0.000	1	124.7710	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHH)	118.6590	0.000	1	118.6590	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|O<2>,1|S<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	124.1995	1.218	2	124.1995	1.484	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.5703	0.298	3	120.5703	0.089	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<3>}	S(C[6a]C[6a]2)(CH3)	122.2890	0.716	4	121.7723	0.607	9	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(CH3)	121.3590	0.592	5	121.7723	0.607	9	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CH3)	121.9650	0.000	1	121.9650	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|S<2>}	S(C[6a]C[6a]2)(CCCH)	124.3355	0.313	2	124.3355	0.098	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|S<2>}	S(C[6a]C[6a]2)(CCHH)	123.9667	0.691	6	123.9667	0.477	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCCH)	123.4400	0.000	1	123.8238	0.208	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCCH)	123.9006	0.464	5	123.8238	0.208	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCHH)	121.0900	3.545	2	121.2800	6.393	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<3>}	S(C[6a]C[6a]2)(CCHH)	121.6600	0.000	1	121.2800	6.393	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.1080	0.000	1	120.1080	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	124.1055	1.033	2	124.1055	1.067	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<3>}	S(C[6a]C[6a]2)(CH3)	124.2550	0.000	1	124.3070	0.005	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|S<2>}	S(C[6a]C[6a]2)(CH3)	124.3590	0.000	1	124.3070	0.005	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|S<2>}	S(C[6a]C[6a]2)(CCCH)	121.5850	2.652	4	121.5850	7.031	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC){3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|O<1>,2|N<3>}	S(C[6a]C[6a]2)(CH3)	120.9760	0.000	1	120.9760	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|N<2>,2|N<3>}	S(C[6a]C[6a]2)(CF3)	121.3563	1.185	4	121.3563	1.405	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC){1|Cl<1>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]S)(H){1|N<3>,1|O<1>}	S(C[6a]C[6a]2)(CH3)	128.1640	0.000	1	128.1640	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	116.3900	0.000	1	116.3900	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|B<3>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]B[5])(C[6a]C[6a]S)(H){1|C<3>,2|H<1>,2|O<2>}	S(C[6a]C[6a]2)(CC3)	121.2560	0.000	1	121.2560	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	124.4420	0.000	1	121.2572	18.292	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CH3)	120.4859	4.485	8	121.2572	18.292	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	124.2430	0.000	1	121.2572	18.292	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	123.9440	0.000	1	121.3797	19.858	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){2|Cl<1>,1|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.0975	5.464	2	121.3797	19.858	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC3)	120.4960	0.554	2	120.4193	0.370	11	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC3)	120.4660	0.539	2	120.4193	0.370	11	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)	120.3353	0.585	4	120.4193	0.370	11	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC3)	120.7855	1.162	2	120.4193	0.370	11	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|Ru<6>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC3)	119.7760	0.000	1	120.4193	0.370	11	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)	120.8233	2.080	8	120.5354	4.708	40	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	120.3996	2.256	30	120.5354	4.708	40	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)	121.4210	1.710	2	120.5354	4.708	40	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCCS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCS)	120.0332	3.327	8	120.0332	11.070	8	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCFF)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCFF)	120.1295	1.164	6	120.1295	1.354	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	116.4070	0.000	1	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.4723	5.481	6	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.8983	4.171	16	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.3795	2.939	2	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	120.3531	4.872	10	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHH)	120.7380	1.142	8	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCHH)	121.1532	3.742	6	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.3889	3.985	122	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.4375	3.199	14	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	116.8660	0.000	1	120.4363	15.153	186	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHO)	120.2450	0.089	2	120.3597	1.271	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHO)	120.4655	0.656	4	120.3597	1.271	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCHO)	120.7775	0.827	2	120.3597	1.271	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHO)	120.0360	3.306	2	120.3597	1.271	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHO)	120.1685	0.603	2	120.3597	1.271	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHS)	120.0241	3.546	10	120.0241	12.573	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5,6]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5,6]HH)	120.4597	0.170	4	120.4597	0.029	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]CC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]CC)	120.3078	0.179	5	120.3078	0.032	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)	120.4375	3.232	2	120.2172	7.969	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)	120.1070	3.123	4	120.2172	7.969	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]FF)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]FF)	120.1865	0.016	2	120.1865	0.000	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	120.9405	4.447	2	120.4890	10.962	22	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5]HH)	120.5310	1.648	2	120.4890	10.962	22	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	120.4342	3.492	18	120.4890	10.962	22	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5a]CH)	120.7360	1.271	2	120.7360	1.616	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[5a]HH)	120.7430	0.113	2	120.3572	5.008	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[5a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)	120.2608	2.527	8	120.3572	5.008	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6,6]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6,6]HH)	120.3932	3.716	10	120.3932	13.812	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)	120.8430	2.008	4	120.6350	12.675	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)	120.5310	4.261	8	120.6350	12.675	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	120.3840	0.140	2	120.2522	1.057	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	120.4150	0.633	4	120.2522	1.057	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CC)	120.0997	1.423	6	120.2522	1.057	12	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.8610	0.000	1	120.3640	2.344	31	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.5752	1.300	4	120.3640	2.344	31	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.4700	0.538	4	120.3640	2.344	31	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.2741	1.822	20	120.3640	2.344	31	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.3800	0.837	2	120.3640	2.344	31	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]CN)	120.5670	0.580	2	120.5670	0.336	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.7355	0.856	2	120.5466	16.057	66	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.3533	4.362	22	120.5466	16.057	66	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.9140	3.047	4	120.5466	16.057	66	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<4>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.6315	7.275	2	120.5466	16.057	66	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.6271	4.004	34	120.5466	16.057	66	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.2950	5.633	2	120.5466	16.057	66	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HN)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HN)	120.0600	0.021	2	120.0600	0.000	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HS)	120.0607	1.282	4	120.3890	2.959	8	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]HS)	120.7173	2.230	4	120.3890	2.959	8	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]MnC)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]MnC)	120.6755	2.679	2	120.6755	7.178	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]SS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]SS)	120.0760	4.235	6	120.0760	17.936	6	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CF3)	119.9450	0.000	1	119.9232	0.718	19	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CF3)	120.0025	0.303	2	119.9232	0.718	19	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CF3)	120.0330	0.684	2	119.9232	0.718	19	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	119.9182	0.987	12	119.9232	0.718	19	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|Ir<6>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	119.7530	1.252	2	119.9232	0.718	19	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	117.0160	0.000	1	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	116.9770	0.000	1	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.9629	3.932	7	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|As<3>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.5867	3.605	6	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|B<3>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.5358	4.509	4	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.5101	3.991	18	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.5379	3.977	38	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CH3)	120.6518	4.184	14	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	120.4983	3.601	28	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(CH3)	120.3700	4.345	6	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CH3)	120.5730	4.481	4	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(CH3)	120.4002	4.075	20	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CH3)	121.0555	5.205	2	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	120.6207	3.961	196	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.6780	4.227	8	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	117.0300	0.000	1	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	124.3530	0.000	1	120.5695	15.224	355	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHP)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHP)	120.2720	7.101	2	120.2720	50.421	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CHHS)	120.3672	4.501	4	120.2738	19.530	14	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHS)	120.2364	4.631	10	120.2738	19.530	14	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CNOY)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CNOY)	120.7245	0.217	2	120.7245	0.047	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CN[5]HH)	120.2490	0.375	2	120.2710	3.233	20	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN[5]HH)	120.2735	1.899	18	120.2710	3.233	20	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CN[5a]HH)	120.6195	0.917	2	120.2433	1.319	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CN[5a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN[5a]HH)	119.8670	1.597	2	120.2433	1.319	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CSiCH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CSiCH)	120.4735	5.098	4	120.4735	25.993	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CSiHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CSiHH)	120.6080	5.241	2	120.6080	27.469	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CSnHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CSnHH)	120.5365	5.847	2	120.5365	34.188	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CYbNO)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CYbNO)	120.3775	0.600	2	120.3775	0.360	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|Ir<6>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CF3)	118.9600	2.093	2	118.9600	4.381	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CF3)	119.4310	0.000	1	119.4310	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	122.2660	0.000	1	119.6481	9.857	8	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	119.2741	3.193	7	119.6481	9.857	8	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	120.6780	4.798	4	120.6780	23.024	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	116.7550	0.000	1	120.2590	26.662	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,1|N<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	125.9025	0.361	2	120.2590	26.662	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(H){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	116.3675	0.504	2	120.2590	26.662	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	123.4280	0.000	1	123.4280	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]3)	119.5670	2.926	2	119.5670	8.562	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CC[6a]CH)	118.9900	0.000	1	118.9900	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|Ru<6>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Ru)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC3)	120.1840	0.000	1	120.1840	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	121.4840	4.974	4	121.4840	24.744	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CC[5a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)	121.4273	4.939	4	121.4273	24.395	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	121.4537	4.254	4	121.4537	18.099	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	125.2920	0.000	1	120.3954	20.419	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<4>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	119.1713	4.152	4	120.3954	20.419	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]H)2(SC){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CHHS)	120.9908	5.380	10	120.9908	28.945	10	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)2(SC){1|B<3>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)	119.4590	0.000	1	119.4590	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]S)2(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|S<3>}	C[6a](C[6a]C[6a]S)2(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.3790	5.252	2	120.3790	27.588	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<4>,1|H<1>,1|N<2>}	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	122.2050	4.577	3	123.0477	16.809	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)2(SC){1|C<4>,1|H<1>,1|N<2>}	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]S)(H){1|N<3>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	125.5760	0.000	1	123.0477	16.809	4	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]CH)	116.6375	0.602	2	116.6375	0.362	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	124.0320	0.000	1	124.2940	0.407	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	124.3595	0.717	4	124.2940	0.407	5	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	124.2845	0.967	2	124.2845	0.934	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.9930	0.000	1	120.9930	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|B<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	124.3290	0.000	1	124.8927	0.572	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	125.1745	0.817	2	124.8927	0.572	3	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	117.9350	0.000	1	117.9350	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.1795	1.720	2	120.1795	2.960	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CHHS)	118.2790	2.744	2	118.2790	7.527	2	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H)(SC)	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H)(SC){1|C<3>,1|N<3>,2|N<2>}	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]S)(H){1|C<3>,1|N<3>,2|N<2>}	S(C[6a]C[6a]2)(CCHH)	122.6210	0.000	1	122.6210	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]H)(SC){1|Cl<1>,1|N<2>}	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]S)(H){1|Cl<1>,1|N<2>}	S(C[6a]C[6a]2)(CCHH)	128.0890	0.000	1	128.0890	0.000	1	120.7196	11.635	1294	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:	C[6a](C[6a]C[6a]H)2(SC[3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[3]C[3]2C)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[3]C[3]2C)	120.2470	4.606	4	120.2470	21.217	4	120.3077	20.025	6	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[3]-4:	C[6a](C[6a]C[6a]H)2(SC[3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[3]C[3]2H)	120.4290	6.036	2	120.4290	36.432	2	120.3077	20.025	6	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[4]-4:	C[6a](C[6a]C[6a]H)2(SC[4])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[4]C[4]2C)	C[6a](C[6a]C[6a]H)2(SC[4]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[4]C[4]2C)	120.1882	3.916	4	120.1882	15.338	4	120.1882	15.338	4	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2C)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)	120.4700	3.028	2	120.3203	2.008	14	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2C)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)	120.2953	1.239	12	120.3203	2.008	14	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2F)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2F)	120.5710	1.052	2	120.5710	1.107	2	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)	120.2375	4.168	2	120.4177	11.476	26	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)	120.3405	2.258	4	120.4177	11.476	26	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[5]C[5]2H)	120.5925	4.122	6	120.4177	11.476	26	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)	120.3906	3.606	14	120.4177	11.476	26	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2S)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)	120.3053	2.586	6	120.3096	5.986	8	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2S)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)	120.3225	2.908	2	120.3096	5.986	8	120.3793	7.270	50	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	118.3435	0.159	2	118.3435	0.025	2	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	118.7365	0.251	2	118.7365	0.063	2	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2C)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)	120.4160	1.099	2	120.7087	0.950	6	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2C)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2C)	120.8550	1.047	4	120.7087	0.950	6	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	120.4025	3.975	4	120.3484	5.187	68	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	120.7080	0.580	6	120.3484	5.187	68	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	120.3000	2.304	56	120.3484	5.187	68	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	120.5165	2.360	2	120.3484	5.187	68	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	120.0487	1.431	4	120.2820	1.501	20	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	120.3000	1.268	4	120.2820	1.501	20	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	120.4638	1.173	4	120.2820	1.501	20	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	120.1825	1.373	4	120.2820	1.501	20	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]2S)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2S)	120.4153	1.561	4	120.2820	1.501	20	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(C[6]C[6]3)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]3)	120.4325	1.025	2	120.4325	1.050	2	120.2861	3.997	100	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Ga-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SGa)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(GaS3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SGa){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|P<3>}	S(C[6a]C[6a]2)(GaS3)	118.6940	1.128	4	118.6940	1.273	4	120.3861	5.318	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Ga-4:	C[6a](C[6a]C[6a]H)2(SGa)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(GaCCS)	C[6a](C[6a]C[6a]H)2(SGa){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(GaCCS)	120.8473	1.893	4	120.8473	3.585	4	120.3861	5.318	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Ga-4:	C[6a](C[6a]C[6a]H)2(SGa)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(GaCSS)	C[6a](C[6a]C[6a]H)2(SGa){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(GaCSS)	121.0015	2.669	8	121.0015	7.123	8	120.3861	5.318	16	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Ge-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SGe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(GeS3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SGe){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(GeS3)	120.0750	1.368	2	120.0750	1.870	2	119.5358	3.309	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Ge-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SGe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(GeS3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SGe){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(GeS3)	118.7700	0.824	4	118.7700	0.680	4	119.5358	3.309	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:Ge-4:	C[6a](C[6a]C[6a]H)2(SGe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(GeC[6a]NS)	C[6a](C[6a]C[6a]H)2(SGe){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(GeC[6a]NS)	120.0320	2.706	4	120.0320	7.320	4	119.5358	3.309	10	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:In-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(InCSS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(InCSS)	121.9445	1.247	2	121.9445	1.554	2	121.0134	4.497	14	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:In-4:	C[6a](C[6a]C[6a]H)2(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(InPSS)	C[6a](C[6a]C[6a]H)2(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(InPSS)	120.8582	2.234	12	120.8582	4.990	12	121.0134	4.497	14	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(PC[6a]2O)	121.1790	0.000	1	121.1790	0.000	1	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC3)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(PC3)	119.8195	3.768	2	119.8642	8.024	4	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC3)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(PC3)	119.9090	3.141	2	119.8642	8.024	4	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC[6a]2Fe)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(PC[6a]2Fe)	120.4500	0.933	2	120.4500	0.871	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC[6a]2O)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(PC[6a]2O)	119.9165	2.470	2	119.9165	6.101	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC[6a]3)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(PC[6a]3)	119.4315	1.288	2	119.4315	1.658	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(POSS)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(POSS)	119.8567	1.985	6	119.8567	3.941	6	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]H)2(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PS3)	C[6a](C[6a]C[6a]H)2(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(PS3)	120.1330	1.218	12	120.1330	1.483	12	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PIrCC)	C[6a](C[6a]C[6a]Ir)(C[6a]C[6a]H)(SP){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Ir<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(PIrCC)	115.0625	0.354	2	115.0625	0.126	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PNiCC)	C[6a](C[6a]C[6a]Ni)(C[6a]C[6a]H)(SP){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Ni<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(PNiCC)	114.1535	0.105	2	114.1535	0.011	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PC[6a]2Rh)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(SP){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Rh<6>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(PC[6a]2Rh)	114.3970	0.491	2	114.3970	0.241	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P-4:	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(PRhCC)	C[6a](C[6a]C[6a]Rh)(C[6a]C[6a]H)(SP){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Rh<6>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(PRhCC)	114.9595	0.262	2	114.9595	0.069	2	118.8679	7.093	37	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P[6]-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SP[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(P[6]N[6]2N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SP[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(P[6]N[6]2N)	117.2940	0.000	1	117.2940	0.000	1	119.6613	0.800	21	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:P[6]-4:	C[6a](C[6a]C[6a]H)2(SP[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(P[6]N[6]2S)	C[6a](C[6a]C[6a]H)2(SP[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(P[6]N[6]2S)	119.7797	0.729	20	119.7797	0.532	20	119.6613	0.800	21	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SS){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(SC[6a]OO)	119.5250	0.000	1	119.5250	0.000	1	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SO3)	111.6420	0.000	1	111.6420	0.000	1	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(SO3)	119.6965	0.197	4	119.5320	0.164	5	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<4>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SO3)	118.8740	0.000	1	119.5320	0.164	5	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a]OO)	120.2325	0.759	2	119.7193	0.882	4	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a]OO)	119.2060	1.008	2	119.7193	0.882	4	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(C[6a]C[6a]2)(SO3)	120.3840	0.000	1	120.3840	0.000	1	119.0073	5.738	12	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC)	C[6a](C[6a]C[6a]S)(N[6a]N[6a]C)(O)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC){1|Cl<1>,1|C<4>,1|N<2>}	C[6a](C[6a]C[6a]S)(N[6a]N[6a]C)(O){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	112.0400	0.000	1	112.0400	0.000	1	112.0400	0.000	1	120.6817	10.628	1687	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:5:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-5:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BBHVV)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BBHVV)	121.1115	4.956	2	121.1115	24.563	2	121.1115	24.563	2	121.1115	24.563	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	3:6:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:B-6:	C[6a](C[6a]C[6a]H)2(SB)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6a]C[6a]2)(BBHHVV)	C[6a](C[6a]C[6a]H)2(SB){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(BBHHVV)	120.5777	3.033	6	120.5777	9.201	6	120.5777	9.201	6	120.5777	9.201	6	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5]){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)	126.8190	0.000	2	126.8190	0.000	2	126.8190	0.000	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	122.8820	0.000	1	122.8820	0.000	1	120.1995	14.392	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	117.5170	0.000	1	117.5170	0.000	1	120.1995	14.392	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:H-1:	P[6]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP[6])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H)	S(P[6]C[6,6a]O[6]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP[6]){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(H){2|H<1>,3|C<3>}	S(P[6]C[6,6a]O[6]O)(C[6a]C[6a]2)	119.0660	0.000	1	119.0660	0.000	1	119.0660	0.000	1	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	118.2850	0.000	1	118.2850	0.000	1	118.2850	0.000	1	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Br-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(Br){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	120.6490	0.000	1	120.6490	0.000	1	120.6490	0.000	1	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:F-1:	P[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]F)2(SP[5])	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F)	S(P[5]O[5]S[5]S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]F)2(SP[5]){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(F){1|C<3>,2|F<1>}	S(P[5]O[5]S[5]S)(C[6a]C[6a]2)	121.3125	0.080	2	121.3125	0.006	2	121.3125	0.006	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	B[3x6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SB[3x6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(B[3x6]N[5a,6,6]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SB[3x6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(B[3x6]N[5a,6,6]3)(C[6a]C[6a]2)	121.1925	0.216	2	121.1925	0.047	2	121.1925	0.047	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<2>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	118.6300	0.000	1	118.6300	0.000	1	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(CB[5x3,5x5,20x6]CH)(C[6a]C[6a]2)	121.0295	7.182	2	121.0295	51.582	2	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[6a]C[4]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(CC[6a]C[4]H)(C[6a]C[6a]2)	120.6150	3.741	4	120.6150	13.994	4	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(CC[6a]C[5]H)(C[6a]C[6a]2)	121.1210	6.907	4	121.1210	47.710	4	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	121.0700	4.871	2	121.0700	23.722	2	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[6a]N[5]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(CC[6a]N[5]C)(C[6a]C[6a]2)	119.2300	3.363	2	119.2300	11.310	2	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	120.9510	0.522	2	120.9510	0.272	2	120.5962	17.611	17	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3]C[3,5,6]2H)(C[6a]C[6a]2)	121.0060	5.235	2	121.0060	27.410	2	120.3735	15.320	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3]C[3]2Br)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3]C[3]2Br)(C[6a]C[6a]2)	120.0310	6.877	2	120.0310	47.298	2	120.3735	15.320	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[3]C[3]O[3]N)(C[6a]C[6a]2)	120.0835	0.831	2	120.0835	0.690	2	120.3735	15.320	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3x3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[3x3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[3x3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|N<3>}	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	120.9005	0.465	2	120.9005	0.216	2	120.3388	10.038	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3x3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[3x3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[3x3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	120.0580	4.043	4	120.0580	16.343	4	120.3388	10.038	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3x6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[3x6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3x6]C[6,6,6a]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[3x6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[3x6]C[6,6,6a]3)(C[6a]C[6a]2)	120.2215	9.016	2	120.2867	51.168	4	120.2867	51.168	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[3x6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[3x6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[3x6]C[6,6,6a]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[3x6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[3x6]C[6,6,6a]3)(C[6a]C[6a]2)	120.3520	8.497	2	120.2867	51.168	4	120.2867	51.168	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[4]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[4])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[4]C[6a]C[4]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[4]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4]C[6a]C[4]2)(C[6a]C[6a]2)	120.3235	0.216	2	120.3235	0.047	2	120.0143	0.165	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[4]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[4])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[4]C[6a]C[4]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[4]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[4]C[6a]C[4]2)(C[6a]C[6a]2)	119.7050	0.255	2	119.7050	0.065	2	120.0143	0.165	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5,5,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5,5,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5,5,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(C[6a]C[6a]2)	120.1690	6.197	2	120.1690	38.404	2	120.1690	38.404	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)	120.3215	0.967	2	120.3215	0.934	2	120.2604	3.868	16	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5,6]C[5,5,6]C[5,6,6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6,6]H)(C[6a]C[6a]2)	120.2752	0.377	4	120.2752	0.142	4	120.2604	3.868	16	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)	120.3210	4.316	4	120.3210	18.624	4	120.2604	3.868	16	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5,6]C[5,5,6]C[5]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,5,6]C[5]C[6])(C[6a]C[6a]2)	119.9905	0.259	4	119.9905	0.067	4	120.2604	3.868	16	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)	120.5880	0.226	2	120.5880	0.051	2	120.2604	3.868	16	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[5]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)	117.6860	0.000	2	117.6860	0.000	2	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	123.4870	0.000	1	123.4870	0.000	1	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]2)	118.7090	0.000	1	118.7090	0.000	1	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	121.5480	0.000	1	121.5480	0.000	1	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	119.8950	0.000	1	119.8950	0.000	1	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	124.3883	0.411	3	124.3883	0.169	3	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[3,5]O[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[3,5]O[5]H)(C[6a]C[6a]2)	120.6848	0.409	4	120.6848	0.167	4	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)	120.5845	2.227	2	120.5845	4.958	2	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,5a]C[5,6a]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5,5a]C[5,6a]H)(C[6a]C[6a]2)	120.9027	1.801	8	120.9027	3.245	8	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)	120.5695	1.292	2	120.5695	1.669	2	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	120.9310	0.880	2	120.4205	0.471	10	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)	120.2929	0.634	8	120.4205	0.471	10	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	120.5895	6.185	2	120.5313	6.949	7	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)	120.5080	0.926	5	120.5313	6.949	7	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)	120.1245	0.927	2	120.6722	0.874	4	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)	121.2200	0.750	2	120.6722	0.874	4	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)	120.8145	0.203	2	120.8145	0.041	2	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)	120.4070	0.436	4	120.4070	0.190	4	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Cl)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]2Cl)(C[6a]C[6a]2)	120.2110	1.706	2	120.2110	2.909	2	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	120.3863	2.716	4	120.2434	10.763	14	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	120.1091	3.926	8	120.2434	10.763	14	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	120.4945	3.091	2	120.2434	10.763	14	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	120.1765	1.951	6	120.1765	3.805	6	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[5]C[5]O[5]C)(C[6a]C[6a]2)	120.4720	0.233	2	120.4720	0.054	2	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)	120.6302	2.052	6	120.5335	4.157	8	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)	120.2435	2.797	2	120.5335	4.157	8	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[5])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[5]){1|N<2>,2|H<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	121.2590	3.726	4	121.2590	13.884	4	120.6074	4.502	88	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)	120.1955	0.202	2	120.1955	0.041	2	120.0737	0.684	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6,6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6,6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6,6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6,6]C[3x6]O[6,6]H)(C[6a]C[6a]2)	119.9520	1.397	2	119.9520	1.952	2	120.0737	0.684	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	117.6930	0.000	1	117.6930	0.000	1	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SC[6]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	122.0770	0.000	1	122.0770	0.000	1	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(SC[6]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	120.9430	0.000	1	120.9430	0.000	1	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	120.9345	0.223	2	120.9345	0.050	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<3>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	122.2170	0.000	1	122.2170	0.000	1	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5,6]C[6]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5,6]C[6]C)(C[6a]C[6a]2)	120.3320	0.697	2	120.3320	0.486	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)	120.2980	1.782	2	120.2980	3.175	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	120.3305	0.343	2	120.0990	0.125	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)	119.8675	0.207	2	120.0990	0.125	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[5]C[6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[5]C[6]2)(C[6a]C[6a]2)	120.3405	1.942	2	120.3405	3.773	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]C)(C[6a]C[6a]2)	120.2405	1.148	4	120.2405	1.318	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)	120.3013	4.046	6	120.3013	16.374	6	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	120.9445	0.286	2	120.5148	2.693	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6,6]O[6]H)(C[6a]C[6a]2)	120.0850	2.694	2	120.5148	2.693	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]2H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|F<1>,1|H<1>}	S(C[6]C[6,6a]2H)(C[6a]C[6a]2)	120.2285	0.114	2	120.3010	0.062	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]2H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6]C[6,6a]2H)(C[6a]C[6a]2)	120.3735	0.388	2	120.3010	0.062	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Br<1>,1|C<3>,1|H<1>}	S(C[6]C[6,6a]C[6]C)(C[6a]C[6a]2)	120.5500	1.616	2	120.5500	2.613	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	120.6838	2.498	12	120.6838	6.238	12	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]N[6]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6]N[6]C)(C[6a]C[6a]2)	119.6633	1.029	4	119.6633	1.059	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]N[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6]N[6]H)(C[6a]C[6a]2)	120.9330	0.991	2	120.9330	0.983	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6]O[6]C)(C[6a]C[6a]2)	120.6370	1.427	2	120.6370	2.036	2	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	120.2143	2.761	16	120.2435	9.425	30	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	120.3530	0.356	2	120.2435	9.425	30	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	120.2642	3.800	12	120.2435	9.425	30	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6]C[6a]C[6]2)(C[6a]C[6a]2)	120.8423	0.518	4	120.8423	0.268	4	120.3882	5.324	90	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[5]N[5]2O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[5]N[5]2O)(C[6a]C[6a]2)	119.7710	2.372	2	119.7710	5.625	2	120.0477	2.581	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[5]N[5]2S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[5]N[5]2S)(C[6a]C[6a]2)	120.2675	1.941	2	120.2675	3.768	2	120.0477	2.581	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[5]N[5]2Se)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[5]N[5]2Se)(C[6a]C[6a]2)	120.1045	1.805	2	120.1045	3.259	2	120.0477	2.581	6	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[6]N[5a,6]2Pd)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[6]N[5a,6]2Pd)(C[6a]C[6a]2)	120.1595	1.933	2	120.1595	3.735	2	120.1595	3.735	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	In[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SIn[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(In[5]N[5]O[5]S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SIn[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(In[5]N[5]O[5]S)(C[6a]C[6a]2)	120.5867	0.804	4	120.5867	0.647	4	120.5867	0.647	4	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	P-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(PC[3x3,4,3x5,14x6]CuC)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,1|H<1>,1|N<4>}	S(PC[3x3,4,3x5,14x6]CuC)(C[6a]C[6a]2)	115.7715	0.552	2	115.7715	0.305	2	117.4687	8.794	3	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	P-4:C[6a]-3:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(PC[6a]C[6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|Si<4>,1|C<3>,1|H<1>}	S(PC[6a]C[6]2)(C[6a]C[6a]2)	120.8630	0.000	1	120.8630	0.000	1	117.4687	8.794	3	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	P[6]-4:C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP[6])	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H)	S(P[6]C[6,6a]O[6]O)(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(SP[6]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(H){1|H<1>,2|C<3>}	S(P[6]C[6,6a]O[6]O)(C[6a]C[6a]2)	120.1340	0.000	1	120.1340	0.000	1	120.1340	0.000	1	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Si[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SSi[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Si[5]N[5]S[5]C)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SSi[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Si[5]N[5]S[5]C)(C[6a]C[6a]2)	120.1915	1.047	2	120.1915	1.097	2	120.1915	1.097	2	120.4576	6.423	266	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:1:	5:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:H-1:	Ge[3,3]-5:C[6a]-3:	C[6a](C[6a]C[6a]H)2(SGe[3,3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H)	S(Ge[3,3]B[3,3]N[3]2S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(SGe[3,3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(H){1|C<3>,2|H<1>}	S(Ge[3,3]B[3,3]N[3]2S)(C[6a]C[6a]2)	120.0660	1.834	4	120.0660	3.362	4	120.0660	3.362	4	120.0660	3.362	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OCo)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OCo){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	117.6330	0.365	3	117.6330	0.133	3	117.5940	0.447	8	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	119.0610	0.000	1	119.0610	0.000	1	117.5940	0.447	8	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(ONi)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(ONi){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	117.0640	0.064	2	117.0640	0.004	2	117.5940	0.447	8	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OZn)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SH){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OZn){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	117.3320	0.044	2	117.3320	0.002	2	117.5940	0.447	8	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(H)	119.7225	3.142	2	119.7225	9.870	2	120.5472	6.411	6	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SH)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	120.7770	3.371	2	120.7770	11.367	2	120.5472	6.411	6	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SPd)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SPd){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	123.2210	0.000	1	123.2210	0.000	1	120.5472	6.411	6	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	119.0630	0.000	1	119.0630	0.000	1	120.5472	6.411	6	118.8596	5.007	14	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN)	S(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN)	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	115.2094	1.018	17	115.2094	1.037	17	115.2223	0.946	19	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[5])	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[5]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	115.3315	0.647	2	115.3315	0.419	2	115.2223	0.946	19	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-2:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<2>}	S(C[6a]C[6a]2)(CN)	117.6220	4.195	2	117.6220	17.594	2	117.6220	17.594	2	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(SS){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(SC[6a])	122.1555	0.551	2	122.1555	0.303	2	121.5188	7.114	5	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	116.8720	0.000	1	116.8720	0.000	1	121.5188	7.114	5	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	123.2055	0.244	2	123.2055	0.060	2	121.5188	7.114	5	116.5763	8.593	27	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6,6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]C)(SC[6a])	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]S)(CN)	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]C)(SC[6a]){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6,6a]S)(CN){1|N<3>,1|O<1>,3|C<3>}	S(C[6a]C[6,6a]C[6a])(C[6a]C[6a]2)	119.7800	0.000	1	119.7800	0.000	1	119.7800	0.000	1	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OH)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OH){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])2	118.8953	1.595	4	118.8953	2.545	4	119.2022	1.778	11	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OP)	S(C[6a]C[6a,6a]C[6a])2	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OP){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])2	118.9452	0.583	6	118.9452	0.340	6	119.2022	1.778	11	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OC)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(SC[6a]){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(OC){1|C<3>,2|O<2>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.9720	0.000	1	121.9720	0.000	1	119.2022	1.778	11	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){2|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a]){1|S<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	121.6872	0.928	4	121.6872	0.862	4	121.1306	2.196	5	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC){2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.9040	0.000	1	118.9040	0.000	1	121.1306	2.196	5	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]){1|O<2>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OC){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)2	119.5460	0.048	2	119.5460	0.002	2	120.0143	0.659	3	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OC)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC[6a]){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OC){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.9510	0.000	1	120.9510	0.000	1	120.0143	0.659	3	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a]){1|S<2>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){2|S<2>,3|C<3>}	S(C[6a]C[6a]2)2	121.8190	1.651	4	121.8190	2.725	4	121.8190	2.725	4	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	117.1710	0.000	1	117.6103	1.722	6	117.6103	1.722	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)2	120.0930	0.000	1	117.6103	1.722	6	117.6103	1.722	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	116.9850	0.725	3	117.6103	1.722	6	117.6103	1.722	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.4430	0.000	1	117.6103	1.722	6	117.6103	1.722	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.9925	2.827	8	117.9925	7.990	8	118.3386	6.316	16	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[5])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[5]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.7620	0.000	1	121.7620	0.000	1	118.3386	6.316	16	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.2590	1.157	4	117.2590	1.338	4	118.3386	6.316	16	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NS)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.5600	2.548	3	119.5600	6.490	3	118.3386	6.316	16	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(SC[6a]){4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(N[6a]C[6a]){1|O<2>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)2	121.9475	0.385	2	121.9475	0.149	2	121.9475	0.149	2	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CC[5]N)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]N)	119.7540	0.000	1	119.7540	0.000	1	121.0858	2.536	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)	122.1365	0.228	2	122.1365	0.052	2	121.0858	2.536	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CN[5]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CN[5]O)	118.5710	0.000	1	118.5710	0.000	1	121.0858	2.536	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(CNO)	121.9585	0.894	2	121.9585	0.800	2	121.0858	2.536	6	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	120.6150	0.412	2	120.6150	0.169	2	121.8676	1.284	10	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	121.0930	0.817	2	121.0930	0.668	2	121.8676	1.284	10	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6])	C[6a](C[6a]C[6a]S)2(OTi)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OTi){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	122.5433	0.853	6	122.5433	0.727	6	121.8676	1.284	10	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	118.7210	0.000	1	118.7210	0.000	1	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC[6a]){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	118.5310	0.000	1	118.5310	0.000	1	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	115.5790	0.000	1	121.7534	15.656	5	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	123.2970	2.234	4	121.7534	15.656	5	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.4218	1.855	6	119.4218	3.441	6	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.0490	0.520	4	121.0490	0.271	4	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP[5])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OP[5]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.0088	2.197	12	117.0088	4.827	12	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)2	121.6270	0.000	1	119.4816	7.606	7	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	121.2620	0.000	1	119.4816	7.606	7	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	118.6964	2.949	5	119.4816	7.606	7	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.0950	1.270	2	120.0950	1.613	2	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OP)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OP){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.3480	0.955	2	122.3480	0.911	2	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.7355	1.078	40	121.9888	2.650	167	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.8156	1.981	44	121.9888	2.650	167	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OC){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	123.4475	1.324	6	121.9888	2.650	167	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.1518	1.670	71	121.9888	2.650	167	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.5595	0.639	6	121.9888	2.650	167	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.0000	0.229	4	120.2328	1.894	83	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.8722	0.929	36	120.2328	1.894	83	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.3174	1.577	14	120.2328	1.894	83	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.9089	1.307	8	120.2328	1.894	83	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|S<2>,1|S<4>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.7835	1.759	17	120.2328	1.894	83	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)2(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.4718	0.914	4	120.2328	1.894	83	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OMo)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]S)2(OMo){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.2488	1.734	4	122.2488	3.007	4	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OS)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.6400	0.171	8	121.4455	0.154	12	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OS)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.0565	0.439	4	121.4455	0.154	12	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OSi)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OSi){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.6040	0.572	4	120.6040	0.327	4	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OTi)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OTi){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.5090	1.093	2	122.5090	1.195	2	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	118.8347	1.985	3	118.8347	3.939	3	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)2(OC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(OC){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	122.5987	0.898	6	122.5987	0.806	6	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(SC[6a]){4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH){1|N<2>,2|C<3>}	S(C[6a]C[6a]2)2	118.7250	0.025	2	118.7250	0.001	2	121.1359	4.048	323	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CCO)	121.8190	0.000	1	121.8190	0.000	1	120.5152	5.661	5	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	121.6060	0.000	1	121.6060	0.000	1	120.5152	5.661	5	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)	118.0030	0.465	2	118.0030	0.216	2	120.5152	5.661	5	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	123.1450	0.000	1	123.1450	0.000	1	120.5152	5.661	5	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a]){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]S)(SC[6a]){1|S<2>,2|C<3>}	S(C[6a]C[6a]2)2	118.5472	1.989	4	118.5472	3.957	4	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	116.4587	0.549	4	118.2934	2.522	18	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	118.8176	1.377	14	118.2934	2.522	18	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]S)2(SC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	123.1500	0.512	4	123.1500	0.262	4	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]S)2(SIr)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]S)2(SIr){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.5510	0.000	1	122.7625	2.935	2	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]S)2(SIr)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|S<3>,2|C<3>}	C[6a](C[6a]C[6a]S)2(SIr){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	123.9740	0.000	1	122.7625	2.935	2	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]S)2(SRh)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]S)2(SRh){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.5490	0.000	1	122.5490	0.000	1	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]S)2(SW)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<3>}	C[6a](C[6a]C[6a]S)2(SW){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.6500	0.999	4	119.6500	0.999	4	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]S)2(SC[6a])	C[6a](C[6a]C[6a]S)2(SC[6a])	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]S)2(SC[6a]){1|C<3>,2|S<2>}	C[6a](C[6a]C[6a]S)2(SC[6a]){1|C<3>,2|S<2>}	S(C[6a]C[6a]2)2	120.0240	1.652	71	120.0240	2.730	71	119.8505	3.622	104	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:P[5]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SP[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SP[5])	S(C[6a]C[6a]2)(P[5]S[5]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SP[5]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SP[5]){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(P[5]S[5]2)	122.1125	0.206	2	122.1125	0.042	2	122.1125	0.042	2	120.7034	4.427	498	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[5,6a]-3:C[6a]-3:S-2:	C[5,6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC)	S(C[6a]C[5,6a]C[6a])(CH3)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]C[5,6a]S)(SC){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[5,6a]C[6a])(CH3)	116.9192	3.387	29	116.9192	11.474	29	116.9192	11.474	29	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC)	S(C[6a]C[5a,6a]C[6a])(CH3)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC){1|H<1>,3|C<3>}	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[5a,6a]C[6a])(CH3)	122.0500	0.000	1	122.0500	0.000	1	122.0500	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(OH)	S(C[6a]C[6,6a]C[6a])(CH3)	C[6a](C[6,6a]C[6,6a]S[6])(C[6a]C[6a]O)(SC){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(OH){1|C<3>,2|S<2>}	S(C[6a]C[6,6a]C[6a])(CH3)	121.5745	0.179	2	121.5745	0.032	2	121.5745	0.032	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC)	S(C[6a]C[6,6a]C[6a])(CH3)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC){1|C<3>,1|N<3>,1|S<2>}	S(C[6a]C[6,6a]C[6a])(CH3)	120.6545	0.111	2	120.6545	0.012	2	120.6545	0.012	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]2)(N[6a]C[6a])	S(C[6a]C[6a,6a]C[6a])(CF3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]2)(N[6a]C[6a]){3|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(CF3)	120.2870	0.181	2	120.2870	0.033	2	120.2870	0.033	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]O)(OH)	S(C[6a]C[6a,6a]C[6a])(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]O)(OH){1|O<2>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CH3)	117.7150	0.000	1	117.7150	0.000	1	117.7150	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC)	S(C[6a]C[6a,6a]C[6a])(CCHH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC){2|C<3>}	S(C[6a]C[6a,6a]C[6a])(CCHH)	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5,6,6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC)	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]S)(OH){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CH3)	115.8580	0.000	1	115.8580	0.000	1	118.2490	11.434	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5,6,6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC)	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]S)(OS)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a]C[6a]S)(OS){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CH3)	120.6400	0.000	1	120.6400	0.000	1	118.2490	11.434	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]S)(CN){1|H<1>,1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	116.8570	0.000	1	116.8570	0.000	1	116.8570	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a,6a]S)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]S)(SC){1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	116.6920	0.000	1	116.6920	0.000	1	116.6920	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6,6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]C[6a]S)(SC){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	122.5365	0.425	2	122.5365	0.181	2	122.5365	0.181	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC){1|O<2>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OH){1|H<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)	118.5847	0.340	3	118.5847	0.115	3	121.2464	13.394	5	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(OC){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHS)	125.2390	0.457	2	125.2390	0.209	2	121.2464	13.394	5	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.8850	0.000	1	118.8850	0.000	1	119.2965	0.339	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]S)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	119.7080	0.000	1	119.7080	0.000	1	119.2965	0.339	2	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:Se-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]Se)(C[6a]N[6a]H)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SeC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]Se)(C[6a]N[6a]H)(SC){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(SeC){1|N<2>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	119.3240	0.000	1	119.3240	0.000	1	119.3240	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(SC){1|N<2>,1|O<1>,1|S<2>,2|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|N<3>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	115.3640	0.000	1	115.3640	0.000	1	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CN){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	117.3800	0.000	1	117.4945	0.026	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.6090	0.000	1	117.4945	0.026	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	116.3090	0.322	2	116.3090	0.104	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CN){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	116.9100	0.187	2	116.9100	0.035	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	117.9490	0.690	2	117.9490	0.476	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(SC){1|O<1>,2|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>,1|N<3>}	S(C[6a]C[6a]2)(CH3)	122.2690	0.000	1	122.2690	0.000	1	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(CN){1|C<2>,1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CH3)	116.6840	0.000	1	116.6840	0.000	1	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]N)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|O<1>,2|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]N)(CN){1|C<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	122.4430	0.000	1	122.4430	0.000	1	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	124.9160	0.000	1	121.5420	22.768	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|O<1>,2|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|C<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	118.1680	0.000	1	121.5420	22.768	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CH3)	126.8415	0.131	2	126.8415	0.017	2	119.4283	15.165	16	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	115.5100	0.000	1	116.6133	10.654	4	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	116.9810	3.895	3	116.6133	10.654	4	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	122.2405	0.064	2	122.2405	0.004	2	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	115.5120	0.000	1	115.5120	0.000	1	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	116.8638	0.698	12	116.8638	0.487	12	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	117.2745	0.087	2	117.2745	0.008	2	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.4012	1.864	5	118.4012	3.475	5	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]S)2(NN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(NN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.8335	3.587	2	118.8335	12.868	2	117.6084	4.755	28	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]O)(SC){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6,6a]S)(C[6a]C[6a]S)(OH){1|C<3>,2|S<2>}	S(C[6a]C[6a]2)(CH3)	117.7845	0.022	2	117.7845	0.000	2	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	118.5040	0.385	2	118.5040	0.148	2	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|Cl<1>,1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	115.6480	0.000	1	115.6480	0.000	1	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	114.9820	0.000	1	114.9820	0.000	1	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OIn)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OIn){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHS)	118.2975	0.278	4	118.2975	0.077	4	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	116.0000	0.000	1	116.0000	0.000	1	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CC[6a]HH)	116.8160	1.144	2	116.8160	1.309	2	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	116.9760	0.745	3	116.9760	0.556	3	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CHHN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHN)	116.1400	0.000	1	116.1400	0.000	1	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	122.2570	0.000	1	122.2570	0.000	1	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,1|C<4>,1|N<2>}	S(C[6a]C[6a]2)(CH3)	121.2673	0.338	4	121.2673	0.114	4	118.2010	4.385	22	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:Ge-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SGe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[6a]C[6a]2)(GeS3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SGe){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(GeS3)	121.9615	0.955	4	121.9615	0.912	4	121.9615	0.912	4	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[5,6,6a]O)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)(CH3)	121.3055	1.907	2	121.3055	3.637	2	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]S)(SC){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	117.3980	0.514	6	117.3980	0.264	6	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]S)(SC){1|O<2>,2|C<3>}	S(C[6a]C[6a]2)(CCHH)	121.5153	0.624	3	121.5153	0.390	3	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|S<2>,2|C<3>}	S(C[6a]C[6a]2)(CH3)	122.3470	1.004	4	122.3470	1.008	4	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)	117.9520	0.000	1	117.9520	0.000	1	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	117.8590	0.000	1	117.8590	0.000	1	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)	116.2870	0.451	2	117.9795	4.821	6	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCCH)	118.8257	2.259	4	117.9795	4.821	6	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<2>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	116.8700	0.775	6	117.5220	2.909	8	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	119.4780	2.674	2	117.5220	2.909	8	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	121.0250	0.000	1	121.0250	0.000	1	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	116.5810	1.213	2	116.5810	1.472	2	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	115.3870	0.000	1	116.9845	5.104	2	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	118.5820	0.000	1	116.9845	5.104	2	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	116.7192	0.306	5	116.7192	0.094	5	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CCCH)	120.0046	0.487	5	120.0046	0.237	5	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]S)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]S)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	S(C[6a]C[6a]2)(CCHH)	121.4760	1.118	4	121.4760	1.250	4	118.8495	5.290	50	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:C-4:	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H)(SC)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]S)(N[6a]N[6a])	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]N[5a]N[6a])(C[6a]C[6a]H)(SC){1|C<3>,1|N<3>,2|N<2>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]S)(N[6a]N[6a]){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)	123.1930	0.000	1	123.1930	0.000	1	123.1930	0.000	1	118.5670	8.196	173	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-2:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6])	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6]){1|C<3>,2|H<1>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	122.0090	0.000	1	122.0090	0.000	1	122.0090	0.000	1	117.7596	7.113	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OAl)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OAl){1|C<3>,2|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	118.7170	0.000	1	118.7170	0.000	1	116.6972	1.961	4	117.7596	7.113	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:2:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-2:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(OC){1|C<3>,2|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	116.0240	0.470	3	116.0240	0.221	3	116.6972	1.961	4	117.7596	7.113	5	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:H-1:	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(SH)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(SH){7|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|S<2>,2|H<1>,6|C<3>}	S(C[6a]C[6a]2)(H)	120.5590	0.000	1	120.5590	0.000	1	120.5590	0.000	1	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	120.2460	0.000	1	120.2460	0.000	1	121.1423	1.902	8	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	120.9227	0.666	3	120.9227	0.443	3	121.1423	1.902	8	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	122.4663	0.433	3	122.4663	0.188	3	121.1423	1.902	8	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(H)	118.7250	0.000	1	118.7250	0.000	1	121.1423	1.902	8	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:H-1:	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(SH)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(SH){7|C<3>}	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|S<2>,2|H<1>,6|C<3>}	S(C[6a]C[6a]2)(H)	117.4800	0.000	1	117.4800	0.000	1	120.1830	6.396	3	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(SH)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(SH){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){2|Cl<1>,1|H<1>,1|S<2>,3|C<3>}	S(C[6a]C[6a]2)(H)	121.5345	1.354	2	121.5345	1.834	2	120.1830	6.396	3	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	119.6043	1.218	8	119.6043	1.484	8	119.6043	1.484	8	120.3540	2.426	20	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SS)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SS){6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|N<2>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)(SC[6a])	118.4020	0.042	2	118.4020	0.002	2	118.4020	0.002	2	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	119.8990	0.521	72	119.9290	0.300	74	119.9185	0.304	75	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	121.0090	0.461	2	119.9290	0.300	74	119.9185	0.304	75	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SS)	119.1450	0.000	1	119.1450	0.000	1	119.9185	0.304	75	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(SC[6a])	121.8220	0.410	2	121.8220	0.168	2	121.8220	0.168	2	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:Ge-2:	C[6a](C[6a]C[6a]2)2(SGe)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(GeS)	C[6a](C[6a]C[6a]2)2(SGe){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,2|C<4>,4|C<3>}	S(C[6a]C[6a]2)(GeS)	119.9633	3.630	4	119.9633	13.176	4	119.9633	13.176	4	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]2)2(SS)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]2)2(SS){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,2|C<4>,4|C<3>}	S(C[6a]C[6a]2)(SC[6a])	119.5083	2.928	4	119.6151	2.434	12	119.6151	2.434	12	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]2)2(SS)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]2)2(SS){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(SC[6a])	119.6685	0.377	8	119.6151	2.434	12	119.6151	2.434	12	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:Si-2:	C[6a](C[6a]C[6a]2)2(SSi)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SiS)	C[6a](C[6a]C[6a]2)2(SSi){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,2|C<4>,4|C<3>}	S(C[6a]C[6a]2)(SiS)	119.7790	3.849	4	119.7790	14.817	4	119.7790	14.817	4	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(CC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC)	122.0370	0.000	1	122.0370	0.000	1	122.0370	0.000	1	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(NS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NS)	120.9090	0.000	1	120.9090	0.000	1	121.6959	0.291	7	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC)	121.9805	0.377	2	121.8997	0.208	4	121.6959	0.291	7	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC)	121.8190	0.676	2	121.8997	0.208	4	121.6959	0.291	7	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NC[5])	121.2740	0.000	1	121.6815	0.332	2	121.6959	0.291	7	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[5])	122.0890	0.000	1	121.6815	0.332	2	121.6959	0.291	7	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(OC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC)	122.3130	0.664	3	122.3130	0.441	3	122.5463	0.511	4	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:O-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(OC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(OC[6])	123.2460	0.000	1	123.2460	0.000	1	122.5463	0.511	4	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(NHS)	S(C[6a]C[6a]2)(SN)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]N)(SS){1|C<3>,2|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]S)(NHS){1|C<3>,2|F<1>}	S(C[6a]C[6a]2)(SN)	120.1130	0.000	1	120.1130	0.000	1	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	121.9050	0.272	2	121.9050	0.074	2	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.6192	1.121	6	120.6192	1.257	6	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[5a]H)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[5a]H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	115.5800	0.000	1	115.5800	0.000	1	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	119.7470	0.006	2	119.7470	0.000	2	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC)	120.3970	0.000	1	120.3970	0.000	1	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(SC[6a])	121.4045	0.388	2	121.8155	0.236	10	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	122.0139	0.417	7	121.8155	0.236	10	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	121.2490	0.000	1	121.8155	0.236	10	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SS)	121.7637	0.310	3	121.7637	0.096	3	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NZnC)	S(C[6a]C[6a]2)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NZnC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SS)	118.8330	0.159	4	118.8330	0.025	4	120.7296	2.411	30	120.2459	1.989	141	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]2)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(SC[6a]){1|H<1>,6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(C[6a]C[6a]2){3|H<1>,6|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.9080	0.000	1	118.9080	0.000	1	118.9080	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(NOO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]N)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]S)(NOO){1|H<1>,4|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	118.6500	0.000	1	118.6500	0.000	1	118.6500	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]C)(COO)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a]){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]C)(COO){3|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	120.2580	0.000	1	120.2580	0.000	1	119.0645	2.849	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(CC[6a]O)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(CC[6a]O){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	117.8710	0.000	1	117.8710	0.000	1	119.0645	2.849	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(NHH)	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]S)(C[6a]C[6a]H)(NHH){1|H<1>,2|C<3>}	S(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]S[6a])	118.4880	0.000	1	118.4880	0.000	1	118.4880	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[5]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[6a](C[5]N[5]O[5])(C[6a]C[6a]H)(C[6a]C[6a]S){1|Zn<4>,1|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)2	125.3835	0.086	2	125.3835	0.007	2	125.3835	0.007	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a])	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC[6a]){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)2	121.2820	4.113	2	121.2820	16.913	2	121.2820	16.913	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(SC[6a]){6|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|N<2>,3|H<1>,5|C<3>}	S(C[6a]C[6a]2)2	122.8225	0.169	2	122.8225	0.029	2	122.2165	0.653	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a]){1|C<4>,4|C<3>}	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)2	121.1300	0.000	1	121.1300	0.000	1	122.2165	0.653	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)2	122.0910	0.000	1	122.0910	0.000	1	122.2165	0.653	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	119.8390	0.000	1	119.8390	0.000	1	119.8390	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5a]2)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	120.0318	0.500	10	120.0318	0.250	10	120.2261	0.706	15	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNS)	S(C[6a]C[6a]2)(CC[6a]N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]N)	121.1770	0.000	1	121.1770	0.000	1	120.2261	0.706	15	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(CC[6a]C)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]C)	122.0680	0.000	1	122.0680	0.000	1	120.2261	0.706	15	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCO)	118.5990	0.000	1	118.5990	0.000	1	120.2261	0.706	15	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHO)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHO){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(CNO)	120.6145	0.022	2	120.6145	0.000	2	120.2261	0.706	15	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	121.2028	0.852	5	121.2028	0.726	5	121.2028	0.726	5	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(CCC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]C)(SC[6a]){1|Si<4>,1|C<3>,1|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]S)(CCC){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.9935	0.111	2	120.9935	0.012	2	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.2755	0.337	2	119.2755	0.114	2	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	118.5033	1.379	3	118.5033	1.901	3	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	123.2067	3.250	3	123.2067	10.565	3	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.7825	0.002	4	119.7825	0.000	4	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.4813	1.551	3	119.4813	2.404	3	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	121.7155	1.251	2	121.7155	1.565	2	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	120.9200	0.000	1	121.2698	4.999	12	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.3016	2.342	11	121.2698	4.999	12	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[6]N)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[6]N){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.6290	0.238	2	120.6290	0.056	2	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[6]O)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[6]O){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.0200	2.444	2	119.0200	5.972	2	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	121.2105	0.774	2	120.8975	0.766	10	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.8192	0.930	8	120.8975	0.766	10	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]C)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	120.5160	0.000	1	120.5160	0.000	1	120.6674	3.482	46	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[5]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]N[5]2){2|C<3>,2|H<1>,3|C<4>}	S(C[6a]C[6a]2)2	119.0920	0.000	1	119.0920	0.000	1	119.0920	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(SC[5a])	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S)	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]C)(SC[5a]){1|C<2>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	S(C[5a]N[5a]O[5a])(C[6a]C[6a]2)	120.2665	0.267	2	120.2665	0.071	2	120.2665	0.071	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(SC[6a]){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]S){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	S(C[6a]C[6a]2)2	119.5410	0.755	2	119.5410	0.570	2	120.5413	1.605	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC[6a]){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)2	121.1940	0.000	1	121.1940	0.000	1	120.5413	1.605	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(SC[6a])	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(SC[6a]){1|C<2>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)2	121.8890	0.000	1	121.8890	0.000	1	120.5413	1.605	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	120.7540	0.000	1	120.7540	0.000	1	122.1283	0.875	9	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	121.4720	1.304	2	122.1343	0.840	6	122.1283	0.875	9	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	122.4655	0.628	4	122.1343	0.840	6	122.1283	0.875	9	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	122.7975	0.145	2	122.7975	0.021	2	122.1283	0.875	9	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6]C[6]N[6])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6]C[6]N[6])(C[6a]C[6a]2)	120.9390	0.000	1	120.9390	0.000	1	120.9390	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCH)	121.1531	0.551	7	121.1531	0.303	7	121.8023	3.124	10	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	120.3680	0.000	1	120.3680	0.000	1	121.8023	3.124	10	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(CC[6a]O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]O)	126.0980	0.000	1	126.0980	0.000	1	121.8023	3.124	10	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CNS)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]H)(SC){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|N<2>,2|H<1>}	S(C[6a]C[6a]2)(CNS)	123.4850	0.000	1	123.4850	0.000	1	121.8023	3.124	10	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|Cl<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)2	119.8470	0.000	1	119.8470	0.000	1	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.3760	1.119	2	121.3760	1.251	2	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.8340	0.000	1	120.9497	0.749	4	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.5340	0.665	2	120.9497	0.749	4	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.8970	0.000	1	120.9497	0.749	4	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]C)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]C){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	121.1270	0.000	1	121.1270	0.000	1	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.6560	3.579	3	119.6560	12.809	3	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.3843	1.838	4	119.3843	3.379	4	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHS)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.2530	0.000	1	119.2530	0.000	1	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHS)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	120.6775	0.419	4	120.6775	0.175	4	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	123.8920	0.000	1	123.8920	0.000	1	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	121.2410	0.000	1	122.2077	0.697	7	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	122.0310	0.000	1	122.2077	0.697	7	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|I<1>}	S(C[6a]C[6a]2)2	122.5640	0.000	1	122.2077	0.697	7	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)2	122.2187	1.122	3	122.2077	0.697	7	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.9620	0.000	1	122.2077	0.697	7	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NRhC)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NRhC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.1350	0.000	1	117.1350	0.000	1	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a])	C[6a](C[6a]C[6a]S)2(NHS)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6a]){1|C<3>,1|C<4>,1|S<2>}	C[6a](C[6a]C[6a]S)2(NHS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.4490	0.731	2	120.4490	0.535	2	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]H){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	122.0707	2.643	3	122.0707	6.984	3	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	120.0813	1.253	6	120.0813	1.570	6	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a])	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(NC[6a]C)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a]){1|C<4>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]H)(NC[6a]C){1|N<3>,1|O<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	123.7870	0.000	1	123.7870	0.000	1	120.8258	3.411	41	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(NCH)	122.9600	0.000	1	122.9600	0.000	1	122.2850	1.362	5	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NC[6a]H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NC[6a]H)	123.1965	0.422	2	123.1965	0.178	2	122.2850	1.362	5	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(NSS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(NSS)	121.0360	0.185	2	121.0360	0.034	2	122.2850	1.362	5	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[5]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(N[5]C[5]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(N[5]C[5]2)	121.8260	0.000	1	121.8260	0.000	1	121.8260	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:N[6]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6a]C[6a]2)(N[6]C[6]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(N[6]C[6]2)	122.5420	0.000	1	122.5420	0.000	1	122.5420	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:P[4]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(P[4]N[4]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(P[4]N[4]2)	121.4225	1.706	2	121.4225	2.911	2	120.1905	3.046	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:P[4]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NP[4]H)	S(C[6a]C[6a]2)(P[4]N[4]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP[4]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NP[4]H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(P[4]N[4]2)	118.9585	0.395	2	118.9585	0.156	2	120.1905	3.046	4	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NFeC)	S(C[6a]C[6a]2)(SC[6a]Fe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NFeC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a]Fe)	122.8425	1.650	2	122.8425	2.721	2	122.8425	2.721	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	N[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(N[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SN[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(N[5]C[5]S[5])(C[6a]C[6a]2)	120.6450	0.000	1	120.6450	0.000	1	120.6450	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)2	120.9130	0.000	1	120.9130	0.000	1	119.5247	5.058	3	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]S)2(N[5]C[5]2)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]S)2(N[5]C[5]2){1|C<3>,2|C<4>,2|H<1>,2|O<1>}	S(C[6a]C[6a]2)2	118.8305	2.688	2	118.8305	7.224	2	119.5247	5.058	3	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2){1|C<3>,2|C<4>,6|H<1>}	S(C[6a]C[6a]2)2	117.5067	1.898	12	117.5067	3.604	12	117.5067	3.604	12	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:As-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SAs)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2)	S(C[6a]C[6a]2)(AsC[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SAs){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(AsC[6a]2)	120.0620	0.375	2	120.0620	0.140	2	120.0620	0.140	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.3890	0.000	1	117.3890	0.000	1	117.3890	0.000	1	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]Pd)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]Pd){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.2605	2.030	2	121.2605	4.121	2	121.2605	4.121	2	120.6684	3.957	182	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(SC)	C[6a](C[6a]C[5a,6a]S)(C[6a]N[6a]C)(COO)	S(C[6a]C[5a,6a]C[6a])(CH3)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(SC){1|C<3>,1|C<4>,1|N<3>,2|N<2>}	C[6a](C[6a]C[5a,6a]S)(C[6a]N[6a]C)(COO){2|C<3>}	S(C[6a]C[5a,6a]C[6a])(CH3)	117.7220	0.000	1	117.7220	0.000	1	117.7220	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(SC)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]S)(C[6a]N[6a]N)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]C)(SC){1|N<2>,1|O<1>,1|S<2>,2|N<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a]S)(C[6a]N[6a]N){1|C<2>,1|N<3>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	122.0780	0.000	1	122.0780	0.000	1	120.3893	2.648	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)	121.2440	0.000	1	121.2440	0.000	1	120.3893	2.648	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[5a]C[6a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CH3)	119.1175	1.061	2	119.1175	1.127	2	120.3893	2.648	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6]C[6]O[6])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6]C[6]O[6])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CCHH)	121.0755	0.045	2	121.0755	0.002	2	121.0755	0.002	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(SC){5|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){4|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CH3)	116.2730	0.000	2	116.2730	0.000	2	118.7087	17.797	3	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]C[6a]S){1|O<1>,1|O<2>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CF3)	123.5800	0.000	1	123.5800	0.000	1	118.7087	17.797	3	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.9080	0.000	1	117.9080	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCC){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CH3)	119.0470	0.000	1	119.0470	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)	122.4150	0.000	1	122.4150	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.3020	0.000	1	120.3020	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5a]2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.1385	0.674	2	117.1385	0.454	2	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]O)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]O){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	129.5920	0.000	1	129.5920	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	118.5490	0.083	2	118.5490	0.007	2	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.9463	2.102	8	117.9463	4.416	8	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHO)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	119.8890	0.000	1	119.8890	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	122.1690	0.000	1	122.1690	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	121.2310	0.000	1	121.2310	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	121.9010	3.291	5	121.9010	10.831	5	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.6316	0.715	12	120.6316	0.512	12	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.0445	1.394	2	120.3337	0.828	4	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.6230	0.455	2	120.3337	0.828	4	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]S)2(COO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)2(COO){1|C<3>,2|S<2>}	S(C[6a]C[6a]2)(CH3)	118.5337	1.075	4	118.5337	1.157	4	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(CHO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]S)(CHO){1|C<2>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	116.7580	0.000	1	116.7580	0.000	1	119.9307	6.494	46	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	121.6400	0.283	2	121.6400	0.080	2	121.6400	0.080	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CH3)	117.1950	0.000	1	117.1950	0.000	1	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(CH3)	117.3870	0.098	2	117.0940	0.138	4	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	116.8010	0.249	2	117.0940	0.138	4	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S){1|C<4>,1|P<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CF3)	120.2220	0.846	2	120.2220	0.715	2	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(CH3)	116.8560	0.000	1	116.8975	0.003	2	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	116.9390	0.000	1	116.8975	0.003	2	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|N<3>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]N)(C[6a]C[6a]S){1|C<2>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CH3)	117.4160	0.000	1	117.4160	0.000	1	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CF3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]O)(C[6a]C[6a]S){1|C<4>,1|P<4>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CF3)	119.8690	0.000	1	119.8690	0.000	1	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SC){1|Cl<1>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]2)(C[6a]C[6a]S){1|P<3>,3|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CC3)	119.2150	0.000	1	119.2150	0.000	1	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]2)2(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]2)2(SC){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CH3)	119.7950	1.161	2	119.7950	1.348	2	118.2786	2.261	14	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SC[6a]OO)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(SS){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]C)(C[6a]C[6a]S){1|C<4>,1|I<1>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(SC[6a]OO)	118.4680	0.000	1	118.4680	0.000	1	118.4680	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:Si-4:	C[6a](C[6a]C[6a]2)2(SSi)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SiBr2S)	C[6a](C[6a]C[6a]2)2(SSi){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,2|C<4>,4|C<3>}	S(C[6a]C[6a]2)(SiBr2S)	119.1857	3.703	4	119.1857	13.711	4	119.4660	13.101	8	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:Si-4:	C[6a](C[6a]C[6a]2)2(SSi)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SiHHS)	C[6a](C[6a]C[6a]2)2(SSi){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,2|C<4>,4|C<3>}	S(C[6a]C[6a]2)(SiHHS)	119.7463	4.080	4	119.7463	16.649	4	119.4660	13.101	8	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]N)(NOO)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]N)(SC){1|O<1>,2|N<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]N)(NOO){1|C<2>,1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CH3)	119.1380	0.000	1	119.1380	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	121.2317	0.684	3	121.2317	0.467	3	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)	120.5170	1.276	3	120.5170	1.627	3	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)(CC[5a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)	122.3210	0.000	1	122.3210	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.9453	0.615	14	120.9453	0.379	14	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CC3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC3)	122.1000	0.000	1	122.1000	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	121.7420	0.000	1	121.7420	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|Br<1>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CCHH)	119.6120	0.000	1	122.3403	4.232	6	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	122.8860	1.748	5	122.3403	4.232	6	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CC[6]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)	121.5700	0.862	4	121.5700	0.743	4	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CC[6a]3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]3)	119.0310	0.000	1	119.0310	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	123.1085	2.904	2	123.1085	8.434	2	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	121.4917	0.392	3	121.4917	0.154	3	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.3450	0.000	1	118.4180	2.442	14	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.5005	1.594	13	118.4180	2.442	14	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	122.6705	0.511	2	122.6705	0.261	2	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCS){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.0670	1.638	2	120.0670	2.682	2	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6]H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6]H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.0250	0.000	1	117.0250	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]2)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	125.3548	0.327	6	125.3548	0.107	6	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]Ir)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]Ir){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	116.9170	0.000	1	116.9170	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]Mo)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]Mo){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.1365	0.633	2	118.1365	0.401	2	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]Zn)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NC[6a]Zn){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.2300	0.000	1	117.2300	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCuC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCuC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	116.6120	0.000	1	116.6120	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NFeC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NFeC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.5480	0.687	2	117.5480	0.472	2	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.1610	0.000	1	120.1610	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(CC[5a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)	120.5030	0.000	1	120.5030	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	121.1960	0.000	1	121.1960	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	120.3575	0.589	2	120.3575	0.347	2	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	122.0120	0.000	1	122.0120	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NMnC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NMnC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.9499	0.512	7	117.9499	0.262	7	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NNiC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NNiC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.6290	0.000	1	117.6290	0.000	1	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCCH)	119.9022	0.475	5	119.9022	0.226	5	120.3935	5.401	91	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:C[6]-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH)	S(C[6a]C[6a]2)(C[6]C[6]2H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2H)	121.7095	0.284	2	121.7095	0.080	2	121.7095	0.080	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SO3)	120.3670	0.000	1	120.3670	0.000	1	120.3670	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[4]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[4]C[4]2)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]N[4])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[4]C[4]2){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	124.6310	0.369	2	124.6310	0.136	2	124.6310	0.136	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){1|C<3>,2|C<4>,2|H<1>,2|O<1>}	S(C[6a]C[6a]2)(CH3)	117.9677	0.469	3	117.7300	0.372	4	117.7300	0.372	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[5]C[5]2){2|H<1>,2|O<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	117.0170	0.000	1	117.7300	0.372	4	117.7300	0.372	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]Cl)(SC)	C[6a](C[6a]C[6a]I)(C[6a]C[6a]S)(N[5a]N[5a]2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]Cl)(SC){1|C<3>,1|H<1>,1|I<1>,2|N<2>}	C[6a](C[6a]C[6a]I)(C[6a]C[6a]S)(N[5a]N[5a]2){2|Cl<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	118.1250	0.000	1	118.1250	0.000	1	118.1250	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6a]CH)	120.5840	0.000	1	120.5840	0.000	1	118.0583	5.077	3	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(N[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	S(C[6a]C[6a]2)(CH3)	116.7955	0.766	2	116.7955	0.586	2	118.0583	5.077	3	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:O-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OZn2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SC){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(OZn2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	115.5710	0.000	1	115.5710	0.000	1	115.5710	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.2580	0.836	4	117.2580	0.698	4	117.2580	0.698	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:Ga-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SGa)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2)	S(C[6a]C[6a]2)(GaS3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SGa){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(GaS3)	123.2250	0.782	4	123.2250	0.611	4	123.2250	0.611	4	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCO)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	119.8180	0.000	1	119.8180	0.000	1	119.0400	1.211	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]S)2(SFe2)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|H<1>,1|S<3>}	C[6a](C[6a]C[6a]S)2(SFe2){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.2620	0.000	1	118.2620	0.000	1	119.0400	1.211	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:N[6a]-3:N-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC)	C[6a](C[6a]C[6a]S)(N[6a]C[6a]2)(NHH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]N)(SC){3|C<3>}	C[6a](C[6a]C[6a]S)(N[6a]C[6a]2)(NHH){1|H<1>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	120.6990	0.000	1	120.6990	0.000	1	120.6990	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](N[5]C[5]N[5])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5]C[5]N[5])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<3>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CH3)	118.6300	0.000	1	118.6300	0.000	1	118.6300	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	S(C[6a]C[6a]2)(CH3)	117.7740	0.000	1	118.2345	0.424	2	118.2345	0.424	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[5a])(C[6a]C[6a]H)(SC){1|N<2>,2|C<3>,2|H<1>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a]H)(C[6a]C[6a]S){1|N<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CH3)	118.6950	0.000	1	118.2345	0.424	2	118.2345	0.424	2	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[6a]-3:S-2:	N[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC)	C[6a](N[6]B[6]C[6])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(SC){1|B<4>,2|C<3>,2|H<1>}	C[6a](N[6]B[6]C[6])(C[6a]C[6a]H)(C[6a]C[6a]S){1|O<2>,2|C<3>,2|F<1>,3|H<1>}	S(C[6a]C[6a]2)(CH3)	118.3600	0.000	1	118.3600	0.000	1	118.3600	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	N[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:C-4:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SC)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(SC){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){1|H<1>,2|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	121.8490	0.000	1	121.8490	0.000	1	121.8490	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	3:4:	N[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C-4:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S)	S(C[6a]C[6a]N[6a])(CH3)	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(SC){1|O<1>,6|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S){1|Br<1>,1|H<1>,5|C<3>}	S(C[6a]C[6a]N[6a])(CH3)	122.0790	0.000	1	122.0790	0.000	1	122.0790	0.000	1	119.9679	6.115	203	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-3:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO)	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(COO){1|C<3>,2|H<1>}	S(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)	120.1675	0.166	2	120.1675	0.028	2	120.1675	0.028	2	120.6772	2.723	9	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[6a]-3:	Si[3]-4:C[6a]-3:	C[6a](C[6a]C[6a]2)2(SSi[3])	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(Si[3]C[3]2S)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(SSi[3]){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]S){1|H<1>,2|C<4>,4|C<3>}	S(Si[3]C[3]2S)(C[6a]C[6a]2)	119.4220	1.786	2	119.4220	3.190	2	119.4220	3.190	2	120.6772	2.723	9	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[3x3]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[3x3])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[3x3]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,1|H<1>,1|N<3>}	S(C[3x3]C[3x3]3)(C[6a]C[6a]2)	122.8980	0.380	2	122.8980	0.145	2	122.8980	0.145	2	120.6772	2.723	9	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-3:	C[6]-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO)	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NOO){1|C<3>,2|H<1>}	S(C[6]C[6]O[6]H)(C[6a]C[6a]2)	122.0930	0.000	1	122.0930	0.000	1	122.0930	0.000	1	120.6772	2.723	9	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	N[5]-3:C[6a]-3:C[6a]-3:	C-4:C[6a]-3:	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC)	C[6a](N[5]C[5,6]C[5])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(CC[6a]C[6]H)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(SC){1|C<4>,2|C<3>,2|H<1>}	C[6a](N[5]C[5,6]C[5])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	S(CC[6a]C[6]H)(C[6a]C[6a]2)	119.5135	0.416	2	119.5135	0.173	2	119.5135	0.173	2	120.6772	2.723	9	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	119.8630	0.000	1	119.8630	0.000	1	120.1338	2.378	5	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	119.4950	0.000	1	119.4950	0.000	1	120.1338	2.378	5	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHP)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHP){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(H)	120.6405	2.917	2	120.6405	8.508	2	120.1338	2.378	5	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]C)2(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]C)2(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<4>,2|C<3>}	S(C[6a]C[6a]2)(H)	120.0300	0.000	1	120.0300	0.000	1	120.1338	2.378	5	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Ni)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Ni){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(H)	124.7678	1.051	5	124.7678	1.105	5	123.6171	3.163	8	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Ni)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Ni){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(H)	121.6993	0.181	3	121.6993	0.033	3	123.6171	3.163	8	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC3)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SH){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC3){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(H)	116.3107	0.512	3	116.3107	0.262	3	116.3107	0.262	3	121.1586	10.419	16	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.4280	0.130	2	120.4280	0.017	2	120.0014	0.341	10	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNiOO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CNiOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.2780	0.000	1	120.2780	0.000	1	120.0014	0.341	10	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CClHH)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CClHH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(SC[6a])	120.0615	0.283	4	120.0615	0.080	4	120.0014	0.341	10	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]C)2(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHO)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]C)2(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHO){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(SC[6a])	119.5447	0.930	3	119.5447	0.864	3	120.0014	0.341	10	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	120.6300	0.023	2	120.6300	0.001	2	120.6300	0.001	2	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2N)	S(C[6a]C[6a]2)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2N){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC)	119.7230	0.000	1	119.7230	0.000	1	119.0670	0.439	3	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2O)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2O){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	118.7390	0.482	2	118.7390	0.233	2	119.0670	0.439	3	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-2:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO)	S(C[6a]C[6a]2)(CN)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SN[5]OO){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a]2)(CN)	120.1470	0.000	1	120.1470	0.000	1	120.1470	0.000	1	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:2:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]3)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	119.9960	0.000	1	119.9960	0.000	1	119.9960	0.000	1	119.9187	0.454	17	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[5]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[5]C[5]S[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[5]C[5]S[5])(C[6a]C[6a]2)	117.4335	2.070	2	117.4335	4.284	2	117.4335	4.284	2	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	124.8590	0.000	1	124.8590	0.000	1	121.1037	10.702	3	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[5a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[5a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[5a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	119.2260	0.499	2	119.2260	0.249	2	121.1037	10.702	3	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	121.2710	0.000	1	121.2710	0.000	1	120.8901	7.915	13	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCC)	126.4495	2.166	2	126.4495	4.691	2	120.8901	7.915	13	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CH)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCO)	120.6770	0.000	1	120.6770	0.000	1	120.8901	7.915	13	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CCC)	120.6860	0.000	1	120.6860	0.000	1	120.8901	7.915	13	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]S)2(CH3)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CNO)	121.3385	0.043	2	121.3385	0.002	2	120.8901	7.915	13	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CCO)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCO)	118.8935	0.885	6	118.8935	0.784	6	120.8901	7.915	13	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(C[6]C[6]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6]C[6]2)	116.7420	0.236	2	116.7420	0.056	2	116.7420	0.056	2	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]F)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHO){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)2	123.4200	4.173	2	123.4200	17.417	2	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(CN[6]HH)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]S)(CN[6]HH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	119.4960	0.000	1	119.4960	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	119.6060	1.669	2	119.6060	2.785	2	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CF3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CF3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.6320	0.000	1	120.6320	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|N<3>}	S(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	117.7650	0.000	1	117.7650	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	121.3280	0.000	1	121.3280	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	115.3370	0.000	1	120.3731	7.158	19	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)2	121.4540	0.037	2	120.3731	7.158	19	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	117.0830	1.632	3	120.3731	7.158	19	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)2	121.7136	1.668	12	120.3731	7.158	19	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	117.0320	0.000	1	120.3731	7.158	19	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.7020	0.000	1	118.7020	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,1|F<1>,1|H<1>}	S(C[6a]C[6a]2)2	122.7870	0.000	1	121.3206	2.573	7	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.0762	1.608	6	121.3206	2.573	7	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]2H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]2H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.9790	0.000	1	121.9790	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]){1|Br<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)2	121.4460	0.000	1	121.4460	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC[6a]){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|O<2>}	S(C[6a]C[6a]2)2	121.5820	0.000	1	121.5820	0.000	1	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.3910	0.622	2	118.3910	0.387	2	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)	119.1517	0.642	4	119.1517	0.413	4	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	118.9733	0.897	4	118.9733	0.804	4	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(C[6a]N[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[6a]N[6a]2)	119.0610	0.934	6	119.0610	0.872	6	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	119.7355	0.667	2	119.7355	0.445	2	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	118.6693	0.951	4	119.0028	1.379	6	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|C<4>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	119.6700	1.687	2	119.0028	1.379	6	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSi2H)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSi2H){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	119.6482	0.625	6	119.6482	0.391	6	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)2(SC[6a])	C[6a](C[6a]C[6a]S)2(CCHH)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]C)2(SC[6a]){1|C<3>,2|S<2>}	C[6a](C[6a]C[6a]S)2(CCHH){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)2	118.9565	0.199	6	118.9565	0.040	6	119.9200	3.685	74	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:In-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(InCS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(InCS)	118.9570	0.000	1	118.9570	0.000	1	118.9570	0.000	1	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[5]-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2H)	S(C[6a]C[6a]2)(COO)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(SC){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[5]C[5]2H){2|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(COO)	122.0660	0.000	1	122.0660	0.000	1	122.0660	0.000	1	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2C)	S(C[6a]C[6a]2)(CFF)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2C){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CFF)	120.1260	0.000	1	120.1260	0.000	1	120.1260	0.000	1	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2S)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	120.8350	0.000	1	120.8350	0.000	1	121.0445	0.088	2	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]3)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.2540	0.000	1	121.2540	0.000	1	121.0445	0.088	2	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCC)	125.3000	0.000	1	125.3000	0.000	1	125.3000	0.000	1	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]PtN)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]PtN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	121.4350	0.000	1	121.4350	0.000	1	122.0680	17.844	4	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO)	S(C[6a]C[6a]2)2	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SC[6a]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SNOO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)2	122.2790	5.148	3	122.2790	26.498	3	122.0680	17.844	4	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:3:	C[6a]-3:N[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(SC[6a])	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CCHH)	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(SC[6a]){1|N<3>,2|O<1>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CCHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]N[6a])(C[6a]C[6a]2)	121.1925	1.999	2	121.1925	3.996	2	121.1925	3.996	2	120.1557	5.230	106	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5,6a]S)(CH3)	S(C[6a]C[5,6a]C[6a])(CClHH)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5,6a]S)(CH3){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	S(C[6a]C[5,6a]C[6a])(CClHH)	122.8920	0.000	1	122.8920	0.000	1	123.0695	0.063	2	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[5,6a]-3:C[6a]-3:S-2:	C[5a,6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5,6a]S)(CH3)	S(C[6a]C[5,6a]C[6a])(CH3)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[5a,6a]C)(SC){1|O<2>,2|H<1>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[5,6a]S)(CH3){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	S(C[6a]C[5,6a]C[6a])(CH3)	123.2470	0.000	1	123.2470	0.000	1	123.0695	0.063	2	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.8960	0.000	1	120.8960	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	123.0380	0.000	1	123.0380	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO)	S(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCCO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]CH)	125.5260	0.000	1	125.5260	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	119.7155	3.639	2	119.7155	13.246	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	122.8870	0.000	1	122.8870	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CO)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6a]CO){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	129.0160	0.550	2	129.0160	0.303	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	117.2550	0.000	1	117.2550	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHS)	116.4480	0.000	1	116.4480	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	117.5615	0.023	2	117.5615	0.001	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(CC[6a]3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]3)	120.9030	0.000	1	120.9030	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.1170	3.125	2	120.1170	9.768	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]2H)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]2H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	120.4010	0.000	1	120.4010	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]HH)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]HH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCCH)	121.6100	0.209	2	121.6100	0.044	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]HH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[5]HH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	117.3153	0.590	9	117.3153	0.348	9	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[6]HH)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CN[6]HH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.8127	2.603	4	120.8127	6.774	4	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSnHH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CSnHH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.3010	0.000	1	118.3010	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]S)2(CH3)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]S)2(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CCHH)	115.8080	0.943	2	115.8080	0.890	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[6]CH){1|C<3>,1|H<1>,1|O<2>}	S(C[6a]C[6a]2)(CH3)	122.9480	0.286	2	122.9480	0.082	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHP)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHP){1|C<3>,1|H<1>,1|S<2>}	S(C[6a]C[6a]2)(CCCH)	121.2740	0.000	1	121.2740	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]H)(SC){1|C<2>,1|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3){1|H<1>,1|N<2>,1|N<3>}	S(C[6a]C[6a]2)(CCHH)	122.9555	0.155	2	122.9555	0.024	2	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]S)(CH3){2|C<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	121.9600	0.000	1	121.9600	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CHHN){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	120.2190	0.000	1	120.2190	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CCHH){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	118.1740	0.000	1	118.1740	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CCCH)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CCCH)	119.4472	0.764	4	119.4472	0.584	4	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	119.4537	0.132	4	119.4537	0.017	4	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CHHN){1|C<3>,2|C<4>}	S(C[6a]C[6a]2)(CCHH)	120.0910	0.581	10	120.0910	0.337	10	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]S)(CC[6a]HH)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]S)(CC[6a]HH){1|C<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	114.1610	0.000	1	114.1610	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C)2(SC)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]C)2(SC){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]S)(CH3){1|C<2>,3|C<3>}	S(C[6a]C[6a]2)(CH3)	113.6990	0.000	1	113.6990	0.000	1	119.8421	8.626	62	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[3]-4:	C[6a](C[6a]C[6a]C)2(SC[3])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(C[3]C[3]2H)	C[6a](C[6a]C[6a]C)2(SC[3]){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[3]C[3]2H)	119.0100	1.266	2	119.0100	1.602	2	119.0100	1.602	2	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:Ge-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SGe)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(GeS3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SGe){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(GeS3)	118.9810	1.472	2	118.9810	2.167	2	118.9810	2.167	2	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:In-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(InCSS)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SIn){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(InCSS)	117.3495	0.457	2	117.3495	0.209	2	117.3495	0.209	2	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:P[6]-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SP[6])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(P[6]N[6]2N)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SP[6]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(P[6]N[6]2N)	121.1540	0.000	1	121.1540	0.000	1	121.1540	0.000	1	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SS){1|C<3>,1|F<1>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SO3)	128.6420	0.000	1	128.6420	0.000	1	128.6420	0.000	1	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C[4]-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[4]C[4]2H)	S(C[6a]C[6a]2)(CCHH)	C[6a](C[6a]C[6a]C[4])(C[6a]C[6a]H)(SC){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(C[4]C[4]2H){1|C<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(CCHH)	120.2925	3.787	2	120.2925	14.338	2	120.2925	14.338	2	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3)	S(C[6a]C[6a]2)(CC[5]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NH3){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	119.1300	0.000	1	119.1300	0.000	1	119.1300	0.000	1	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-4:	C[6a]-3:S-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCCH)	S(C[6a]C[6a]2)(SO3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SS){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCCH){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SO3)	121.0238	0.384	4	121.0238	0.147	4	121.0238	0.147	4	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	119.8300	0.305	3	119.8300	0.093	3	119.3618	0.876	13	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2N)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2N){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	119.9250	0.781	3	119.9250	0.610	3	119.3618	0.876	13	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Se)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Se){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	119.6513	0.999	3	119.6513	0.999	3	119.3618	0.876	13	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Fe)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(PC[6a]2Fe){1|Si<4>,1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CH3)	118.3713	0.664	4	118.3713	0.441	4	119.3618	0.876	13	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]2H)	S(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]2H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6a]HH)	121.8510	0.000	1	121.8510	0.000	1	120.0393	2.151	9	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]CC)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CH3)	118.6860	1.324	2	118.6860	1.752	2	120.0393	2.151	9	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]CC)	S(C[6a]C[6a]2)(CHHS)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC[6a]CC){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CHHS)	120.4260	2.606	2	120.4260	6.793	2	120.0393	2.151	9	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	3:4:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:C-4:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC3)	S(C[6a]C[6a]2)(CH3)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]P)(SC){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(SiC3){1|C<3>,1|H<1>,1|P<4>}	S(C[6a]C[6a]2)(CH3)	120.0697	0.686	4	120.0697	0.470	4	120.0393	2.151	9	119.9276	6.971	101	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[5]C[5,6a]C[6a]N[5])(C[6a]C[6a]2)	121.6950	0.000	1	121.6950	0.000	1	120.0025	5.729	2	122.3512	9.307	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:C-4:	C[5]-4:C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3)	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(SC[5]){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CH3){1|C<3>,2|H<1>}	S(C[5]C[5]2Fe)(C[6a]C[6a]2)	118.3100	0.000	1	118.3100	0.000	1	120.0025	5.729	2	122.3512	9.307	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	3:3:4:	4:3:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:C[6a]-3:N-4:	P-4:C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCuHH)	S(PC[3x3,4,3x5,14x6]CuC)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(SP){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(NCuHH){1|C<3>,2|H<1>}	S(PC[3x3,4,3x5,14x6]CuC)(C[6a]C[6a]2)	124.7000	0.355	2	124.7000	0.126	2	124.7000	0.126	2	122.3512	9.307	4	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	4:3:3:	3:1:	C[6a]-3:C[6a]-3:S-2:	P[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:H-1:	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(SH)	C[6a](P[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(H)	C[6a](C[6a]C[6a]P[5])(C[6a]C[6a]H)(SH){1|C<4>,2|H<1>,3|C<3>}	C[6a](P[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<4>,1|N<3>,1|S<2>,2|H<1>,5|C<3>}	S(C[6a]C[6a]2)(H)	120.2810	0.000	1	120.2810	0.000	1	120.2810	0.000	1	120.2810	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	4:3:3:	3:2:	C[6a]-3:C[6a]-3:S-2:	Si-4:C[6a]-3:C[6a]-3:	C[6a]-3:S-2:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS)	C[6a](SiC[6a]2C[6])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(SC[6a])	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SS){1|C<3>,2|H<1>}	C[6a](SiC[6a]2C[6])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(SC[6a])	116.6200	0.000	1	116.6200	0.000	1	116.6200	0.000	1	116.6200	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	4:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[3x6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C-3:	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(SC)	C[6a](C[3x6]C[6,6]3)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CNO)	C[6a](C[6a]C[3x6]C[6a])(C[6a]C[6a]H)(SC){1|C<3>,2|H<1>,3|C<4>}	C[6a](C[3x6]C[6,6]3)(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,4|C<4>,7|H<1>}	S(C[6a]C[6a]2)(CNO)	123.9060	0.000	1	123.9060	0.000	1	123.9060	0.000	1	122.6790	3.011	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	4:3:3:	3:3:	C[6a]-3:C[6a]-3:S-2:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:C-3:	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC)	C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)(C[6a]C[6a]S)	S(C[6a]C[6a]2)(CCC)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(SC){1|N<3>,2|C<3>,3|H<1>}	C[6a](C[6]C[6]N[6]H)(C[6a]C[6a]H)(C[6a]C[6a]S){3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CCC)	121.4520	0.000	1	121.4520	0.000	1	121.4520	0.000	1	122.6790	3.011	2	120.2196	8.033	6338	120.2092	8.026	6531
643	643	909	0:SP2_SP2_SP2	C[6a]	C[6a]	S	3:3:2:	4:3:3:	4:3:	C[6a]-3:C[6a]-3:S-2:	Si-4:C[6a]-3:C[6a]-3:	P-4:C[6a]-3:	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SP)	C[6a](SiC[6a]2C[6])(C[6a]C[6a]H)(C[6a]C[6a]S)	S(PC[6a]C[6]2)(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Si)(C[6a]C[6a]H)(SP){1|C<3>,2|H<1>}	C[6a](SiC[6a]2C[6])(C[6a]C[6a]H)(C[6a]C[6a]S){1|C<3>,2|H<1>}	S(PC[6a]C[6]2)(C[6a]C[6a]2)	116.9120	0.000	1	116.9120	0.000	1	116.9120	0.000	1	116.9120	0.000	1	120.2196	8.033	6338	120.2092	8.026	6531