818	542	830	0:SP2_SP-NON_SP2	C[5]	N[5]	F	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:F-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(F)	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO)	F(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(F){1|H<1>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO){1|H<1>,2|C<3>}	F(C[5]C[5]N[5])	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1	115.4410	0.000	1
818	542	846	0:SP2_SP2_SP2	C[5]	N[5]	C[4]	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C[4]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:P[4]-3:P[4]-3:	C[5](N[5]C[6a]C[5])2(C[4]P[4]2)	N[5](C[5]C[4]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[4](C[5]N[5]2)(P[4]C[4]C)(P[4]C[4]H)	C[5](N[5]C[6a]C[5])2(C[4]P[4]2){1|C<2>,5|C<3>,5|H<1>}	N[5](C[5]C[4]N[5])(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,2|H<1>,2|P<3>,3|C<3>}	C[4](C[5]N[5]2)(P[4]C[4]C)(P[4]C[4]H){2|C<4>,3|C<3>}	126.4710	0.843	3	126.4710	0.711	3	126.4710	0.711	3	126.4710	0.711	3	126.5351	1.145	7	126.5351	1.145	7
818	542	846	0:SP2_SP2_SP2	C[5]	N[5]	C[4]	3:4:3:	3:3:4:	3:3:2:	N[5]-3:C[5]-4:C[4]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:P[4]-3:P[4]-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[4]P[4]2)	N[5](C[5]C[4]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)	C[4](C[5]C[5]N[5])(P[4]C[4]P)(P[4]C[4])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[4]P[4]2){1|P<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[4]C[5])(C[6a]C[6a]2)(C[5]C[5]CC){1|P<2>,1|P<3>,2|C<3>,2|H<1>,4|C<4>}	C[4](C[5]C[5]N[5])(P[4]C[4]P)(P[4]C[4]){2|C<3>,4|C<4>}	125.7610	0.602	2	125.7610	0.363	2	125.7610	0.363	2	125.7610	0.363	2	126.5351	1.145	7	126.5351	1.145	7
818	542	846	0:SP2_SP2_SP2	C[5]	N[5]	C[4]	3:4:3:	3:3:4:	3:4:2:	N[5]-3:C[5]-4:C[4]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:P[4]-4:P[4]-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[4]P[4]2)	N[5](C[5]C[4]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)	C[4](C[5]C[5]N[5])(P[4]C[4]OO)(P[4]C[4])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(C[4]P[4]2){2|C<4>,2|H<1>,2|O<1>,3|C<3>}	N[5](C[5]C[4]C[5])(C[6a]C[6a]2)(C[5]C[5]CC){1|P<2>,1|P<4>,2|C<3>,2|H<1>,4|C<4>}	C[4](C[5]C[5]N[5])(P[4]C[4]OO)(P[4]C[4]){2|C<3>,4|C<4>}	126.3200	0.000	1	126.3200	0.000	1	126.3200	0.000	1	126.3200	0.000	1	126.5351	1.145	7	126.5351	1.145	7
818	542	846	0:SP2_SP2_SP2	C[5]	N[5]	C[4]	4:3:3:	3:4:4:	3:4:3:	C[5]-4:C[4]-3:N[5]-3:	C[5]-3:C[5]-4:S-4:	C[5]-3:C[4]-4:C[4]-3:	C[5](C[5]C[5]HH)(C[4]C[4]2)(N[5]C[5]S)	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO)	C[4](C[5]C[5]N[5])(C[4]O[4]CH)(C[4]O[4]O)	C[5](C[5]C[5]HH)(C[4]C[4]2)(N[5]C[5]S){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	N[5](C[5]C[4]C[5])(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,4|H<1>}	C[4](C[5]C[5]N[5])(C[4]O[4]CH)(C[4]O[4]O){1|S<4>,2|C<4>,2|H<1>}	128.4910	0.000	1	128.4910	0.000	1	128.4910	0.000	1	128.4910	0.000	1	126.5351	1.145	7	126.5351	1.145	7
818	542	846	0:SP2_SP2_SP3	C[5]	N[5]	C[4]	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:C[4]-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:P[4]-3:P[4]-3:	C[5](N[5]C[6a]C[5])2(C[4]P[4]2)	N[5](C[5]C[4]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)	C[4](C[5]N[5]2)(P[4]C[4]C)(P[4]C[4]H)	C[5](N[5]C[6a]C[5])2(C[4]P[4]2){1|C<2>,5|C<3>,5|H<1>}	N[5](C[5]C[4]N[5])(C[6a]C[6a]2)(C[5]C[5]HH){2|C<4>,2|H<1>,2|P<3>,3|C<3>}	C[4](C[5]N[5]2)(P[4]C[4]C)(P[4]C[4]H){2|C<4>,3|C<3>}	126.9010	0.000	1	126.9010	0.000	1	126.9010	0.000	1	126.9010	0.000	1	126.9010	0.000	1	126.9010	0.000	1
818	542	846	6:SP2_SP2_SP2	C[5,6]	N[5,6]	C[4,6]	3:3:3:	3:4:3:	3:3:4:	C[4,6]-3:C[5,5]-3:N[5,6]-3:	C[5,6]-3:Si[5]-4:C[6]-3:	C[5,6]-3:C[4,6]-3:Si[4]-4:	C[5,6](C[4,6]C[4,6]Si[4])(C[5,5]N[5,5]C[5])(N[5,6]Si[5]C[6])	N[5,6](C[5,6]C[4,6]C[5,5])(Si[5]N[5,5]CC)(C[6]C[6]H)	C[4,6](C[5,6]C[5,5]N[5,6])(C[4,6]Si[4]C[6])(Si[4]Si[4]CC)	C[5,6](C[4,6]C[4,6]Si[4])(C[5,5]N[5,5]C[5])(N[5,6]Si[5]C[6]){1|Si<4>,1|C<3>,3|H<1>,6|C<4>}	N[5,6](C[5,6]C[4,6]C[5,5])(Si[5]N[5,5]CC)(C[6]C[6]H){1|Si<4>,1|C<3>,1|H<1>,2|C<4>}	C[4,6](C[5,6]C[5,5]N[5,6])(C[4,6]Si[4]C[6])(Si[4]Si[4]CC){1|Si<4>,1|C<3>,1|H<1>,1|N<3>,3|C<4>}	121.1790	0.000	1	121.1790	0.000	1	121.1790	0.000	1	121.1790	0.000	1	121.1790	0.000	1	121.1790	0.000	1
818	542	847	0:SP2_SP2_SPD5	C[5]	N[5]	Si	3:3:5:	3:3:3:	3:1:1:1:1:	N[5]-3:C[5]-3:Si-5:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Cl-1:Cl-1:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiCl4)	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]H)	Si(C[5]C[5]N[5])(Cl)4	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(SiCl4){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]H){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]C[5]N[5])(Cl)4	129.6620	0.000	1	129.6620	0.000	1	129.6620	0.000	1	128.2165	4.179	2	126.9480	5.965	6	126.9480	5.965	6
818	542	847	0:SP2_SP2_SPD5	C[5]	N[5]	Si	3:3:5:	3:3:3:	3:1:1:1:1:	N[5]-3:N[5]-3:Si-5:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:Br-1:Br-1:Br-1:Br-1:	C[5](N[5]C[6a]C[5])2(SiBr4)	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H)	Si(C[5]N[5]2)(Br)4	C[5](N[5]C[6a]C[5])2(SiBr4){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Si)(C[5]C[5]H){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]N[5]2)(Br)4	126.7710	0.000	1	126.7710	0.000	1	126.7710	0.000	1	128.2165	4.179	2	126.9480	5.965	6	126.9480	5.965	6
818	542	847	0:SP2_SP2_SPD5	C[5]	N[5]	Si	3:3:5:	4:3:4:	3:1:1:1:1:	N[5]-3:N[5]-3:Si-5:	C[5]-4:C[5]-3:C-4:	C[5]-3:Cl-1:Cl-1:H-1:H-1:	C[5](N[5]C[5]C)2(SiCl2HH)	N[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3)	Si(C[5]N[5]2)(Cl)2(H)2	C[5](N[5]C[5]C)2(SiCl2HH){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]Si)(CH3){1|C<4>,2|H<1>}	Si(C[5]N[5]2)(Cl)2(H)2	124.6150	0.206	2	124.6150	0.043	2	124.6150	0.043	2	124.6150	0.043	2	126.9480	5.965	6	126.9480	5.965	6
818	542	847	0:SP2_SP2_SPD5	C[5]	N[5]	Si	3:5:3:	3:3:3:	3:3:1:1:1:	N[5]-3:Si-5:C[5]-3:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:C[5]-3:Cl-1:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(SiC[5]Cl3)(C[5]N[5]H)	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]H)	Si(C[5]C[5]N[5])2(Cl)3	C[5](N[5]C[6a]C[5])(SiC[5]Cl3)(C[5]N[5]H){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]Si)(C[5]N[5]H){1|H<1>,2|C<4>,3|C<3>}	Si(C[5]C[5]N[5])2(Cl)3	128.0125	3.038	2	128.0125	9.232	2	128.0125	9.232	2	128.0125	9.232	2	126.9480	5.965	6	126.9480	5.965	6
818	542	849	0:SP2_SP2_SP3	C[5,6]	N[5]	P[6]	3:4:3:	3:2:4:	3:3:3:1:	C[5,6]-3:P[6]-4:N[5]-3:	C[5,6]-3:C[5]-2:C-4:	C[5,6]-3:C[5,6]-3:N-3:O-1:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]NO)(N[5]C[5]C)	N[5](C[5,6]C[5,6]P[6])(C[5]N[5])(CCHH)	P[6](C[5,6]C[5,6]N[5])2(NCC)(O)	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]NO)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>,2|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5])(CCHH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|P<4>}	P[6](C[5,6]C[5,6]N[5])2(NCC)(O){1|P<4>,2|C<2>,2|C<4>,2|N<3>}	124.6895	0.916	2	124.6895	0.839	2	124.6895	0.839	2	124.6895	0.839	2	123.7980	1.528	4	123.7980	1.528	4
818	542	849	0:SP2_SP2_SP3	C[5,6]	N[5]	P[6]	3:4:3:	3:3:4:	3:3:3:1:	C[5,6]-3:P[6]-4:N[5]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[5,6]-3:N-3:O-1:	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]NO)(N[5]C[5]C)	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]H)(CCHH)	P[6](C[5,6]C[5,6]N[5])2(NCC)(O)	C[5,6](C[5,6]N[5]P[6])(P[6]C[5,6]NO)(N[5]C[5]C){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N[5](C[5,6]C[5,6]P[6])(C[5]N[5]H)(CCHH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|P<4>}	P[6](C[5,6]C[5,6]N[5])2(NCC)(O){1|P<4>,2|C<3>,2|C<4>,2|N<3>}	122.9065	0.753	2	122.9065	0.567	2	122.9065	0.567	2	122.9065	0.567	2	123.7980	1.528	4	123.7980	1.528	4
818	542	852	0:SP2_SP2_SP3	C[5]	N[5]	P[3]	3:3:3:	3:3:3:	3:4:3:	N[5]-3:N[5]-3:P[3]-3:	C[5]-3:C[6a]-3:C[5]-3:	P[3]-3:B[3]-4:C[5]-3:	C[5](N[5]C[6a]C[5])2(P[3]B[3]P[3])	N[5](C[5]N[5]P[3])(C[6a]C[6a]2)(C[5]C[5]H)	P[3](P[3]B[3]C[5])(B[3]P[3]HH)(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(P[3]B[3]P[3]){4|H<1>,5|C<3>}	N[5](C[5]N[5]P[3])(C[6a]C[6a]2)(C[5]C[5]H){1|B<4>,1|H<1>,1|P<3>,2|C<4>,3|C<3>}	P[3](P[3]B[3]C[5])(B[3]P[3]HH)(C[5]N[5]2){2|N<3>,4|C<3>}	127.2113	9.522	4	127.2113	90.675	4	127.2113	90.675	4	127.2113	90.675	4	126.3005	46.735	11	126.3005	46.735	11
818	542	852	0:SP2_SP2_SP3	C[5]	N[5]	P[3]	3:3:3:	3:3:4:	3:3:3:	N[5]-3:N[5]-3:P[3]-3:	C[5]-3:C[5]-3:C-4:	P[3]-3:P[3]-3:C[5]-3:	C[5](N[5]C[5]C)2(P[3]P[3]2)	N[5](C[5]N[5]P[3])(C[5]C[5]C)(CCCH)	P[3](P[3]C[5]P[3])2(C[5]N[5]2)	C[5](N[5]C[5]C)2(P[3]P[3]2){2|C<3>,2|C<4>}	N[5](C[5]N[5]P[3])(C[5]C[5]C)(CCCH){2|C<4>,2|P<3>}	P[3](P[3]C[5]P[3])2(C[5]N[5]2){2|C<3>,2|C<4>,4|N<3>}	125.6898	6.161	6	125.6898	37.953	6	125.6898	37.953	6	125.7801	31.685	7	126.3005	46.735	11	126.3005	46.735	11
818	542	852	0:SP2_SP2_SP3	C[5]	N[5]	P[3]	3:3:3:	3:3:4:	3:3:3:	P[3]-3:C[5]-3:N[5]-3:	C[5]-3:C[5]-3:C-4:	P[3,3]-3:P[3,3]-3:C[5]-3:	C[5](P[3]P[3,3]2)(C[5]N[5]H)(N[5]C[5]C)	N[5](C[5]C[5]P[3])(C[5]N[5]H)(CC3)	P[3](P[3,3]P[3,3]P[3])2(C[5]C[5]N[5])	C[5](P[3]P[3,3]2)(C[5]N[5]H)(N[5]C[5]C){1|C<4>,1|H<1>,1|P<3>}	N[5](C[5]C[5]P[3])(C[5]N[5]H)(CC3){1|C<4>,1|H<1>,2|P<3>}	P[3](P[3,3]P[3,3]P[3])2(C[5]C[5]N[5]){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	126.3220	0.000	1	126.3220	0.000	1	126.3220	0.000	1	125.7801	31.685	7	126.3005	46.735	11	126.3005	46.735	11
818	542	856	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:	3:3:4:	3:3:3:	N[5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[6a]-3:C[5]-4:	C[5,6]-3:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])	N[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]HH)	N[6](C[5,6]N[5,6]N[5])(C[6a]C[6a]2)(C[6]C[6]S)	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6]){1|O<1>,1|S<1>,4|H<1>,5|C<3>}	N[5](C[5,6]N[5,6]N[6])(C[6a]C[6a]2)(C[5]C[5]HH){4|H<1>,5|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6a]C[6a]2)(C[6]C[6]S){2|C<4>,2|H<1>,5|C<3>}	129.3740	0.000	1	129.3740	0.000	1	129.3740	0.000	1	129.3740	0.000	1	126.9395	5.538	4	124.3591	13.206	7
818	542	856	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:	3:4:1:	3:4:1:	N[5,5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,5,6]C[5,5]C[5,6])(N[5]C[5]H)(N[6]C[6]H)	N[5](C[5,6]N[5,5,6]N[6])(C[5]C[5,5]HH)(H)	N[6](C[5,6]N[5,5,6]N[5])(C[6]C[6]CC)(H)	C[5,6](N[5,5,6]C[5,5]C[5,6])(N[5]C[5]H)(N[6]C[6]H){1|O<2>,3|H<1>,5|C<4>}	N[5](C[5,6]N[5,5,6]N[6])(C[5]C[5,5]HH)(H){2|H<1>,3|C<4>}	N[6](C[5,6]N[5,5,6]N[5])(C[6]C[6]CC)(H){3|C<4>,3|H<1>}	125.7530	0.000	1	125.7530	0.000	1	125.7530	0.000	1	125.0035	1.124	2	126.9395	5.538	4	124.3591	13.206	7
818	542	856	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:	3:4:1:	3:4:1:	N[5,6,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[5]-4:H-1:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6,6]C[5,6]C[6,6])(N[5]C[5]H)(N[6]C[6]H)	N[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]HH)(H)	N[6](C[5,6]N[5,6,6]N[5])(C[6]C[6]CH)(H)	C[5,6](N[5,6,6]C[5,6]C[6,6])(N[5]C[5]H)(N[6]C[6]H){4|C<4>,5|H<1>}	N[5](C[5,6]N[5,6,6]N[6])(C[5]C[5,6]HH)(H){2|H<1>,3|C<4>}	N[6](C[5,6]N[5,6,6]N[5])(C[6]C[6]CH)(H){3|C<4>,3|H<1>}	124.2540	0.000	1	124.2540	0.000	1	124.2540	0.000	1	125.0035	1.124	2	126.9395	5.538	4	124.3591	13.206	7
818	542	856	0:SP2_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:	3:4:3:	3:3:1:	C[5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[5]-4:C[5]-3:	C[5,6]-3:C[6]-3:H-1:	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]2)(N[6]C[6]H)	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]2H)(C[5]N[5]H)	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)(H)	C[5,6](C[5,6]C[6]N[5])(N[5]C[5]2)(N[6]C[6]H){1|Cl<1>,1|N<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]2H)(C[5]N[5]H){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	N[6](C[5,6]C[5,6]N[5])(C[6]N[6]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	128.3770	0.000	1	128.3770	0.000	1	128.3770	0.000	1	128.3770	0.000	1	126.9395	5.538	4	124.3591	13.206	7
818	542	856	0:SP2_SP2_SP2	C[5]	N[5]	N[6]	3:3:2:	3:3:1:	4:4:3:	N[5]-3:N[6]-3:N[5]-2:	C[5]-3:C[5]-3:H-1:	C[6]-4:C[6]-4:C[5]-3:	C[5](N[5]C[5]H)(N[6]C[6]2)(N[5]C[5])	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H)	N[6](C[6]C[6]HH)2(C[5]N[5]2)	C[5](N[5]C[5]H)(N[6]C[6]2)(N[5]C[5]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(C[5]N[5]2){1|N<3>,2|C<3>,5|H<1>}	121.0065	0.657	2	120.9187	0.239	3	120.9187	0.239	3	120.9187	0.239	3	120.9187	0.239	3	124.3591	13.206	7
818	542	856	0:SP2_SP2_SP2	C[5]	N[5]	N[6]	3:3:2:	3:3:1:	4:4:3:	N[5]-3:N[6]-3:N[5]-2:	C[5]-3:C[5]-3:H-1:	C[6]-4:C[6]-4:C[5]-3:	C[5](N[5]C[5]H)(N[6]C[6]2)(N[5]C[5])	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H)	N[6](C[6]C[6]HH)2(C[5]N[5]2)	C[5](N[5]C[5]H)(N[6]C[6]2)(N[5]C[5]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(C[5]N[5]2){1|N<4>,2|C<3>,5|H<1>}	120.7430	0.000	1	120.9187	0.239	3	120.9187	0.239	3	120.9187	0.239	3	120.9187	0.239	3	124.3591	13.206	7
818	542	856	0:SP2_SP2_SP3	C[5,6]	N[5]	N[6]	3:3:3:	3:3:4:	3:4:1:	N[5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[5]-3:C-4:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]H)	N[5](C[5,6]N[5,6]N[6])(C[5]N[5]N)(CCHH)	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]CH)(H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5](C[5,6]N[5,6]N[6])(C[5]N[5]N)(CCHH){1|H<1>,2|C<4>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]CH)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	127.6550	0.000	1	127.6550	0.000	1	127.6550	0.000	1	127.6550	0.000	1	127.6550	0.000	1	122.9175	10.163	4
818	542	856	0:SP2_SP2_SP3	C[5]	N[5]	N[6]	3:3:2:	3:3:1:	4:4:3:	N[5]-3:N[6]-3:N[5]-2:	C[5]-3:C[5]-3:H-1:	C[6]-4:C[6]-4:C[5]-3:	C[5](N[5]C[5]H)(N[6]C[6]2)(N[5]C[5])	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H)	N[6](C[6]C[6]HH)2(C[5]N[5]2)	C[5](N[5]C[5]H)(N[6]C[6]2)(N[5]C[5]){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H){1|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(C[5]N[5]2){1|N<4>,2|C<3>,5|H<1>}	121.1700	0.000	1	121.1700	0.000	1	121.1700	0.000	1	121.1700	0.000	1	121.3383	0.282	3	122.9175	10.163	4
818	542	856	0:SP2_SP2_SP3	C[5]	N[5]	N[6]	3:3:2:	3:3:3:	4:4:3:	N[5]-3:N[6]-3:N[5]-2:	C[5]-3:C[6a]-3:C[5]-3:	C[6]-4:C[6]-4:C[5]-3:	C[5](N[5]C[6a]C[5])(N[6]C[6]2)(N[5]C[5])	N[5](C[5]N[5]N[6])(C[6a]C[6a]2)(C[5]C[5]O)	N[6](C[6]C[6]HH)2(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[6]C[6]2)(N[5]C[5]){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]N[5]N[6])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6]C[6]HH)2(C[5]N[5]2){1|O<2>,3|C<3>,4|H<1>}	121.4225	0.722	2	121.4225	0.521	2	121.4225	0.521	2	121.4225	0.521	2	121.3383	0.282	3	122.9175	10.163	4
818	542	856	0:SP2_SP3_SP3	C[5,6]	N[5]	N[6]	3:3:3:	3:4:4:	3:4:4:	C[5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[5]-4:C-4:	C[5,6]-3:C[6]-4:C-4:	C[5,6](C[5,6]C[5]N[6])(N[5]C[5]C)(N[6]C[6]C)	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CC[6a]CH)	N[6](C[5,6]C[5,6]N[5])(C[6]C[6]HO)(CC[6a]CH)	C[5,6](C[5,6]C[5]N[6])(N[5]C[5]C)(N[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	N[5](C[5,6]C[5,6]N[6])(C[5]C[5]HH)(CC[6a]CH){1|N<3>,1|O<1>,2|C<4>}	N[6](C[5,6]C[5,6]N[5])(C[6]C[6]HO)(CC[6a]CH){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	124.5770	0.000	1	124.5770	0.000	1	124.5770	0.000	1	124.5770	0.000	1	124.5770	0.000	1	124.5770	0.000	1
818	542	856	6:SP2_SP2_SP2	C[5,6,6]	N[5,6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[5,6]-3:N[5,6]-3:N[6,6]-3:	C[5,6,6]-3:B[5,5]-4:C[6]-4:	C[5,6,6]-3:C[6]-4:C[6]-4:	C[5,6,6](N[5,6]B[5,5]C[6])2(N[6,6]C[6]2)	N[5,6](C[5,6,6]N[5,6]N[6,6])(B[5,5]B[5,5]N[5,6]C)(C[6]C[6]HH)	N[6,6](C[5,6,6]N[5,6]2)(C[6]C[6]HH)2	C[5,6,6](N[5,6]B[5,5]C[6])2(N[6,6]C[6]2){2|C<2>,2|C<4>,2|N<3>,8|H<1>}	N[5,6](C[5,6,6]N[5,6]N[6,6])(B[5,5]B[5,5]N[5,6]C)(C[6]C[6]HH){1|C<2>,1|C<3>,1|N<3>,2|H<1>,4|C<4>}	N[6,6](C[5,6,6]N[5,6]2)(C[6]C[6]HH)2{2|B<4>,2|C<4>,4|H<1>}	122.4310	0.206	4	122.4310	0.043	4	122.3076	0.047	12	122.3076	0.047	12	122.3076	0.047	12	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6,6]	N[5,6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[5,6]-3:N[5,6]-3:N[6,6]-3:	C[5,6,6]-3:B[5,5]-4:C[6]-4:	C[5,6,6]-3:C[6]-4:C[6]-4:	C[5,6,6](N[5,6]B[5,5]C[6])2(N[6,6]C[6]2)	N[5,6](C[5,6,6]N[5,6]N[6,6])(B[5,5]B[5,5]N[5,6]N)(C[6]C[6]HH)	N[6,6](C[5,6,6]N[5,6]2)(C[6]C[6]HH)2	C[5,6,6](N[5,6]B[5,5]C[6])2(N[6,6]C[6]2){2|C<4>,4|N<3>,8|H<1>}	N[5,6](C[5,6,6]N[5,6]N[6,6])(B[5,5]B[5,5]N[5,6]N)(C[6]C[6]HH){1|C<3>,2|H<1>,2|N<3>,4|C<4>}	N[6,6](C[5,6,6]N[5,6]2)(C[6]C[6]HH)2{2|B<4>,2|C<4>,4|H<1>}	122.3065	0.132	4	122.3065	0.018	4	122.3076	0.047	12	122.3076	0.047	12	122.3076	0.047	12	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6,6]	N[5,6]	N[6,6]	3:3:3:	3:4:4:	3:4:4:	N[5,6]-3:N[5,6]-3:N[6,6]-3:	C[5,6,6]-3:B[5,5]-4:C[6]-4:	C[5,6,6]-3:C[6]-4:C[6]-4:	C[5,6,6](N[5,6]B[5,5]C[6])2(N[6,6]C[6]2)	N[5,6](C[5,6,6]N[5,6]N[6,6])(B[5,5]B[5,5]N[5,6]O)(C[6]C[6]HH)	N[6,6](C[5,6,6]N[5,6]2)(C[6]C[6]HH)2	C[5,6,6](N[5,6]B[5,5]C[6])2(N[6,6]C[6]2){2|C<4>,2|N<3>,2|O<2>,8|H<1>}	N[5,6](C[5,6,6]N[5,6]N[6,6])(B[5,5]B[5,5]N[5,6]O)(C[6]C[6]HH){1|C<3>,1|N<3>,1|O<2>,2|H<1>,4|C<4>}	N[6,6](C[5,6,6]N[5,6]2)(C[6]C[6]HH)2{2|B<4>,2|C<4>,4|H<1>}	122.1852	0.271	4	122.1852	0.073	4	122.3076	0.047	12	122.3076	0.047	12	122.3076	0.047	12	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6,6]	N[6]	3:3:3:	4:3:4:	3:4:1:	N[5,6,6]-3:N[5]-3:N[6]-3:	C[5,6]-4:C[5,6]-3:C[6,6]-4:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6,6]C[5,6]C[6,6])(N[5]C[5]H)(N[6]C[6]H)	N[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]N[5]N[6])(C[6,6]C[6]2H)	N[6](C[5,6]N[5,6,6]N[5])(C[6]C[6]CH)(H)	C[5,6](N[5,6,6]C[5,6]C[6,6])(N[5]C[5]H)(N[6]C[6]H){4|C<4>,5|H<1>}	N[5,6,6](C[5,6]C[5]C[6]H)(C[5,6]N[5]N[6])(C[6,6]C[6]2H){3|C<4>,9|H<1>}	N[6](C[5,6]N[5,6,6]N[5])(C[6]C[6]CH)(H){3|C<4>,3|H<1>}	123.5810	0.000	1	123.5810	0.000	1	123.5810	0.000	1	123.5810	0.000	1	123.5810	0.000	1	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6,6]	3:3:2:	3:3:4:	4:3:3:	N[5,6]-3:N[6,6]-3:N[5]-2:	C[5,6]-3:C[5,6]-3:C[5]-4:	C[6,6]-4:C[5,6]-3:C[6]-3:	C[5,6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(N[5]C[5])	N[5,6](C[5,6]N[5,6]N[5])(C[5,6]N[6,6]N[5])(C[5]C[5]HH)	N[6,6](C[6,6]N[5,6]C[6]H)(C[5,6]N[5,6]N[5])(C[6]C[6]H)	C[5,6](N[5,6]C[5,6]C[5])(N[6,6]C[6,6]C[6])(N[5]C[5]){2|C<3>,2|N<3>,6|H<1>}	N[5,6](C[5,6]N[5,6]N[5])(C[5,6]N[6,6]N[5])(C[5]C[5]HH){1|C<3>,2|H<1>,4|C<4>}	N[6,6](C[6,6]N[5,6]C[6]H)(C[5,6]N[5,6]N[5])(C[6]C[6]H){2|C<3>,2|H<1>,3|C<4>}	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	116.8990	0.000	1	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:2:3:	3:3:4:	3:4:3:	N[5,6]-3:S[5]-2:N[6]-3:	C[5,6a]-3:C[5,6]-3:C[6]-4:	C[5,6]-3:C[6]-4:C-3:	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]C)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)(CCO)	C[5,6](N[5,6]C[5,6a]C[6])(S[5]C[5,6a])(N[6]C[6]C){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[6]S[5])(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]C[6]H)(CCO){1|H<1>,2|C<4>,4|C<3>}	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:3:	3:3:1:	N[5,6]-3:N[6]-3:N[5]-2:	C[5,6]-3:N[5]-3:C[6]-3:	C[5,6]-3:C[6]-3:H-1:	C[5,6](N[5,6]C[6]N[5])(N[6]C[6]H)(N[5]C[5])	N[5,6](C[5,6]N[5]N[6])(N[5]C[5]Mn)(C[6]C[6]O)	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]O)(H)	C[5,6](N[5,6]C[6]N[5])(N[6]C[6]H)(N[5]C[5]){1|Mn<6>,1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N[5,6](C[5,6]N[5]N[6])(N[5]C[5]Mn)(C[6]C[6]O){1|C<3>,3|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]O)(H){1|H<1>,1|N<3>,2|C<3>}	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	118.7880	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:3:3:	3:4:1:	N[5,6]-3:N[6]-3:S[5]-2:	C[5,6]-3:C[6]-3:C[5]-3:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5])	N[5,6](C[5,6]N[6]S[5])(C[6]C[6]Re)(C[5]C[5]H)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]2C[6])(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5]){1|Re<6>,2|H<1>,3|C<3>}	N[5,6](C[5,6]N[6]S[5])(C[6]C[6]Re)(C[5]C[5]H){1|C<4>,3|H<1>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6a]2C[6])(H){1|H<1>,7|C<3>}	122.0910	0.000	1	122.0910	0.000	1	122.0910	0.000	1	122.0910	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:1:	N[5,6]-3:N[6]-3:N[5]-2:	C[5,6a]-3:C[6]-4:C[5,6]-3:	C[5,6]-3:C[6,6]-3:H-1:	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6]H)(N[5]N[5,6a])	N[5,6](C[5,6a]N[5,6a]N[6a])(C[6]C[6,6]C[6a]H)(C[5,6]N[5]N[6])	N[6](C[5,6]N[5,6]N[5])(C[6,6]C[6,6]C[6])(H)	C[5,6](N[5,6]C[5,6a]C[6])(N[6]C[6,6]H)(N[5]N[5,6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5,6](C[5,6a]N[5,6a]N[6a])(C[6]C[6,6]C[6a]H)(C[5,6]N[5]N[6]){1|H<1>,6|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6,6]C[6,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	118.4380	0.000	1	118.4380	0.000	1	118.4380	0.000	1	118.3090	0.033	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	3:4:3:	3:3:1:	N[5,6]-3:N[6]-3:N[5]-2:	N[5,6a]-3:C[6]-4:C[5,6]-3:	C[5,6]-3:C[6,6]-3:H-1:	C[5,6](N[5,6]N[5,6a]C[6])(N[6]C[6,6]H)(N[5]C[5,6a])	N[5,6](N[5,6a]C[5,6a]C[6a])(C[6]C[6,6]C[6a]H)(C[5,6]N[5]N[6])	N[6](C[5,6]N[5,6]N[5])(C[6,6]C[6,6]C[6])(H)	C[5,6](N[5,6]N[5,6a]C[6])(N[6]C[6,6]H)(N[5]C[5,6a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5,6](N[5,6a]C[5,6a]C[6a])(C[6]C[6,6]C[6a]H)(C[5,6]N[5]N[6]){1|N<2>,2|H<1>,5|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6,6]C[6,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	118.1800	0.000	1	118.1800	0.000	1	118.1800	0.000	1	118.3090	0.033	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:2:	4:3:3:	3:3:1:	N[5,6]-3:N[6]-3:S[5]-2:	C[6]-4:C[5,6]-3:C[5]-3:	C[5,6]-3:C[6]-3:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5])	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C)	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6]H)(S[5]C[5]){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5]C){2|H<1>,4|C<3>}	N[6](C[5,6]N[5,6]S[5])(C[6]C[6]C)(H){1|C<4>,3|C<3>}	121.7130	0.000	1	121.7130	0.000	1	121.7130	0.000	1	121.7130	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:	3:3:2:	3:3:1:	N[5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[6]-3:N[5]-2:	C[5,6]-3:C[6]-3:H-1:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Pt)(N[6]C[6]H)	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]O)(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)(H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]Pt)(N[6]C[6]H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5,6](C[5,6]N[5]N[6])(C[6]C[6]O)(N[5]C[5]){1|Pt<4>,1|C<3>,3|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]C)(H){1|Pt<4>,1|H<1>,1|N<2>,2|C<3>}	120.7735	0.083	2	120.7735	0.007	2	120.7735	0.007	2	120.7735	0.007	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[5,6]-3:N[6]-3:C[5]-3:	C[5,6]-3:C[5]-3:C[6]-3:	C[5,6]-3:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6a]C[6])(C[5]C[5]C)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]C)(C[6]C[6]O)	N[6](C[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]O)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6a]C[6])(C[5]C[5]C){1|C<4>,2|O<1>,5|C<3>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]C)(C[6]C[6]O){2|C<4>,5|C<3>}	N[6](C[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]O){5|C<3>,5|C<4>}	116.8860	0.000	1	116.8860	0.000	1	114.1935	14.499	2	114.1935	14.499	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:	3:3:3:	3:3:3:	N[5,6]-3:N[6]-3:C[5]-3:	C[5,6]-3:C[5]-3:C[6]-3:	C[5,6]-3:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6a]C[6])(C[5]P[5]C)	N[5,6](C[5,6]C[5]N[6])(C[5]P[5]C)(C[6]C[6]O)	N[6](C[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]O)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6a]C[6])(C[5]P[5]C){1|Au<2>,1|C<4>,2|O<1>,4|C<3>}	N[5,6](C[5,6]C[5]N[6])(C[5]P[5]C)(C[6]C[6]O){1|Au<2>,3|C<3>,3|C<4>}	N[6](C[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]O){1|P<4>,4|C<3>,5|C<4>}	111.5010	0.000	1	111.5010	0.000	1	114.1935	14.499	2	114.1935	14.499	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:	3:4:3:	3:3:1:	C[5,6a]-3:N[5,6]-3:N[6]-3:	C[6,6a]-3:B[5]-4:C[5,6]-3:	C[6,6a]-3:C[5,6]-3:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]B[5])(N[6]C[6,6a]H)	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(C[5,6]C[5,6a]N[6])	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]B[5])(N[6]C[6,6a]H){1|H<1>,7|C<3>}	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(C[5,6]C[5,6a]N[6]){2|H<1>,9|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[5,6])(H){1|B<4>,1|H<1>,5|C<3>}	123.9110	0.000	1	123.9110	0.000	1	123.9110	0.000	1	123.9110	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:	3:4:3:	3:3:3:	N[5,6]-3:N[5]-3:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-3:	C[5,6]-3:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]C[6]O)	N[6](C[5,6]N[5,6]N[5])(C[6a]C[6a]2)(C[6]C[6]S)	C[5,6](N[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6]){1|O<1>,1|S<1>,4|H<1>,5|C<3>}	N[5,6](C[5,6]N[5]N[6])(C[5]C[5]HH)(C[6]C[6]O){2|H<1>,4|C<3>}	N[6](C[5,6]N[5,6]N[5])(C[6a]C[6a]2)(C[6]C[6]S){2|C<4>,2|H<1>,5|C<3>}	119.5260	0.000	1	119.5260	0.000	1	119.5260	0.000	1	119.5260	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	N[5,6]-3:C[5]-3:N[6]-3:	C[5,6]-3:C[6]-4:C[5]-3:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]C)(N[6]C[6]H)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]C)(N[6]C[6]H){1|O<1>,2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,2|C<4>,4|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(H){2|C<3>,2|C<4>,2|H<1>}	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:	3:4:4:	3:3:1:	N[5,6]-3:N[6]-3:C[5]-4:	C[5,6]-3:C[6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-3:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HO)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HO){2|C<3>,6|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]HH){1|O<2>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])(H){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	123.1130	0.000	1	123.1130	0.000	1	123.1130	0.000	1	123.1130	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:	3:4:4:	4:3:4:	N[5,6]-3:N[6]-3:C[5]-4:	C[5,6]-3:C[5]-4:C[6]-4:	B[5a]-4:C[5,6]-3:C[6]-4:	C[5,6](N[5,6]C[5]C[6])(N[6]B[5a]C[6])(C[5]C[5]HH)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](B[5a]B[5a]O[5a]2)(C[5,6]N[5,6]C[5])(C[6]C[6]HH)	C[5,6](N[5,6]C[5]C[6])(N[6]B[5a]C[6])(C[5]C[5]HH){1|B<4>,1|C<4>,2|O<2>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|B<4>,1|C<4>,6|H<1>}	N[6](B[5a]B[5a]O[5a]2)(C[5,6]N[5,6]C[5])(C[6]C[6]HH){1|N<3>,2|C<3>,2|O<2>,3|C<4>,4|H<1>}	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	124.0630	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:	4:3:4:	3:3:1:	N[5,6]-3:N[6]-3:C[5]-4:	C[5]-4:C[5,6]-3:C[6]-4:	C[6,6a]-3:C[5,6]-3:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)	N[5,6](C[5]C[5a]C[5]C)(C[5,6]C[5]N[6])(C[6]C[6,6a]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH){1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5]C[5a]C[5]C)(C[5,6]C[5]N[6])(C[6]C[6,6a]HH){1|N<2>,1|N<3>,2|C<3>,5|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5])(H){2|C<3>,3|C<4>,3|H<1>}	122.7960	0.000	1	122.7960	0.000	1	122.7960	0.000	1	122.7960	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:3:1:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-3:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]H)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]H){1|C<4>,7|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,7|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]H)(H){3|C<4>,4|H<1>}	126.2790	0.000	1	126.2790	0.000	1	126.2790	0.000	1	126.2790	0.000	1	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:4:1:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]H)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]H){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,7|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(H){3|C<4>,4|H<1>}	124.2720	0.000	1	124.2720	0.000	1	123.6575	0.755	2	123.6575	0.755	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:4:1:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HP)(N[6]C[6]H)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HP)(N[6]C[6]H){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|P<3>,6|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(H){1|P<3>,3|C<4>,3|H<1>}	123.0430	0.000	1	123.0430	0.000	1	123.6575	0.755	2	123.6575	0.755	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:4:3:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:C-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCO)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,6|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CCO){3|C<4>,4|H<1>}	122.0860	0.000	1	122.0860	0.000	1	122.1170	0.002	2	122.1170	0.002	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:4:3:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:C-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(COO)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,1|C<4>,6|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(COO){3|C<4>,4|H<1>}	122.1480	0.000	1	122.1480	0.000	1	122.1170	0.002	2	122.1170	0.002	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:4:4:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:C-4:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(N[6]C[6]C)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CC[6a]HH)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(N[6]C[6]C){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,2|C<4>,5|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CC[6a]HH){1|C<3>,3|C<4>,3|H<1>}	122.7010	0.000	1	122.7010	0.000	1	123.0190	0.202	2	123.0190	0.202	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:	3:4:4:	3:4:4:	N[5,6]-3:C[5]-4:N[6]-3:	C[5,6]-3:C[5]-4:C[6]-4:	C[5,6]-3:C[6]-4:C-4:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(N[6]C[6]C)	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH)	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CH3)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]CH)(N[6]C[6]C){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,2|C<4>,5|H<1>}	N[6](C[5,6]N[5,6]C[5])(C[6]C[6]HH)(CH3){1|C<3>,3|C<4>,3|H<1>}	123.3370	0.000	1	123.3370	0.000	1	123.0190	0.202	2	123.0190	0.202	2	121.1493	9.768	23	121.4758	6.987	37
818	542	856	6:SP2_SP2_SP3	C[5,6]	N[5,5,6]	N[6]	3:3:3:	4:3:4:	3:4:1:	N[5,5,6]-3:N[5]-3:N[6]-3:	C[5,6]-4:C[5,6]-3:C[5,5]-4:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,5,6]C[5,5]C[5,6])(N[5]C[5]H)(N[6]C[6]H)	N[5,5,6](C[5,6]C[5]C[6]O)(C[5,6]N[5]N[6])(C[5,5]C[5]2H)	N[6](C[5,6]N[5,5,6]N[5])(C[6]C[6]CC)(H)	C[5,6](N[5,5,6]C[5,5]C[5,6])(N[5]C[5]H)(N[6]C[6]H){1|O<2>,3|H<1>,5|C<4>}	N[5,5,6](C[5,6]C[5]C[6]O)(C[5,6]N[5]N[6])(C[5,5]C[5]2H){1|C<3>,1|C<4>,9|H<1>}	N[6](C[5,6]N[5,5,6]N[5])(C[6]C[6]CC)(H){3|C<4>,3|H<1>}	122.2960	0.000	1	122.2960	0.000	1	122.2960	0.000	1	122.2960	0.000	1	122.2960	0.000	1	120.3363	36.817	3
818	542	856	6:SP2_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:3:	4:3:2:	3:4:1:	N[5,6]-3:N[5]-3:N[6]-3:	C[6]-4:C[5,6]-3:N[5]-2:	C[5,6]-3:C[6]-4:H-1:	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]H)	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5])	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]CH)(H)	C[5,6](N[5,6]C[6]N[5])(N[5]C[5]C)(N[6]C[6]H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[5]N[6])(N[5]C[5]){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[6](C[5,6]N[5,6]N[5])(C[6]C[6]CH)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	125.1820	0.000	1	125.1820	0.000	1	125.1820	0.000	1	125.1820	0.000	1	119.3565	67.873	2	120.3363	36.817	3
818	542	856	6:SP2_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:3:	4:3:3:	3:3:3:	N[5,6]-3:N[6]-3:C[5]-3:	C[3,5,6]-4:C[5,6]-3:C[6]-3:	C[5,6]-3:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[3,5,6]C[6])(N[6]C[6a]C[6])(C[5]P[3,5]C)	N[5,6](C[3,5,6]C[3,6]P[3,5]C[6])(C[5,6]C[5]N[6])(C[6]C[6]O)	N[6](C[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]O)	C[5,6](N[5,6]C[3,5,6]C[6])(N[6]C[6a]C[6])(C[5]P[3,5]C){2|C<4>,2|O<1>,3|C<3>}	N[5,6](C[3,5,6]C[3,6]P[3,5]C[6])(C[5,6]C[5]N[6])(C[6]C[6]O){4|C<3>,5|C<4>}	N[6](C[5,6]N[5,6]C[5])(C[6a]C[6a]2)(C[6]C[6]O){1|P<3>,3|C<3>,6|C<4>}	113.5310	0.000	1	113.5310	0.000	1	113.5310	0.000	1	113.5310	0.000	1	119.3565	67.873	2	120.3363	36.817	3
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,3x6]	O	3:4:1:	4:4:3:	3:	N[5,3x6]-3:C[5,5,6]-4:O-1:	C[5,5,3x6]-4:C[6,6]-4:C[5,6]-3:	C[5,6]-3:	C[5,6](N[5,3x6]C[5,5,3x6]C[6,6])(C[5,5,6]C[5,6]O[5,5]C)(O)	N[5,3x6](C[5,5,3x6]C[5,6,6]O[5,5]N[6])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,5,6]O)	O(C[5,6]C[5,5,6]N[5,3x6])	C[5,6](N[5,3x6]C[5,5,3x6]C[6,6])(C[5,5,6]C[5,6]O[5,5]C)(O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,3x6](C[5,5,3x6]C[5,6,6]O[5,5]N[6])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,5,6]O){2|C<4>,3|H<1>,4|C<3>}	O(C[5,6]C[5,5,6]N[5,3x6])	128.3540	0.000	1	128.3540	0.000	1	128.3540	0.000	1	128.3540	0.000	1	128.3540	0.000	1	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5,6]C[5,5,6]N[5,5,6])	127.1420	0.000	1	127.1420	0.000	1	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|H<1>,3|C<3>,3|C<4>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,5,6])	126.1290	0.000	1	126.1290	0.000	1	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,5,6])	126.4935	0.469	2	126.4935	0.220	2	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,5,6])	127.2340	0.000	1	127.2785	0.004	2	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,5,6])	127.3230	0.000	1	127.2785	0.004	2	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]S[5,5]S[5,6]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]S[5,5]S[5,6]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|H<1>,1|S<2>,2|C<3>,3|C<4>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|S<2>,2|H<1>,3|C<3>}	O(C[5,6]C[5,5,6]N[5,5,6])	126.5970	0.000	1	126.5970	0.000	1	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]S[5,5]S[5,6]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]S[5,5]S[5,6]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|S<2>,2|H<1>,3|C<3>}	O(C[5,6]C[5,5,6]N[5,5,6])	126.8070	0.000	1	126.8070	0.000	1	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]S[5,5]S[5,6]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]S[5,5]S[5,6]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|H<1>,1|S<2>,2|C<4>,3|C<3>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H){1|S<2>,2|H<1>,5|C<3>}	O(C[5,6]C[5,5,6]N[5,5,6])	125.5970	0.000	1	125.5970	0.000	1	126.6462	0.339	9	126.6462	0.339	9	126.6462	0.339	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6,6]-4:N[5,6,6]-3:O-1:	C[5,5,6,6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(N[5,6,6]C[5,5,6,6]C[6])(O)	N[5,6,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]O)(C[6]C[6]HH)	O(C[5,6]C[5,5,6,6]N[5,6,6])	C[5,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(N[5,6,6]C[5,5,6,6]C[6])(O){1|N<3>,2|C<3>,2|H<1>,5|C<4>}	N[5,6,6](C[5,5,6,6]N[5,5,6]C[5a,6]C[5,6])(C[5,6]C[5,5,6,6]O)(C[6]C[6]HH){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	O(C[5,6]C[5,5,6,6]N[5,6,6])	127.6900	0.000	1	127.6900	0.000	1	127.6900	0.000	1	127.7970	0.023	2	127.7970	0.023	2	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,6,6]-3:O-1:	C[5,5,3x6]-4:C[5,6]-3:C[6]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(N[5,6,6]C[5,5,3x6]C[6])(O)	N[5,6,6](C[5,5,3x6]C[5,5,6,6]C[6,6]O[5,5])(C[5,6]C[5,5,6]O)(C[6]C[6]HH)	O(C[5,6]C[5,5,6]N[5,6,6])	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(N[5,6,6]C[5,5,3x6]C[6])(O){1|N<3>,3|C<4>,3|H<1>}	N[5,6,6](C[5,5,3x6]C[5,5,6,6]C[6,6]O[5,5])(C[5,6]C[5,5,6]O)(C[6]C[6]HH){2|H<1>,3|C<3>,4|C<4>}	O(C[5,6]C[5,5,6]N[5,6,6])	127.9040	0.000	1	127.9040	0.000	1	127.9040	0.000	1	127.7970	0.023	2	127.7970	0.023	2	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:1:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(N[5,6]C[5,5,6]H)(O)	N[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(N[5,6]C[5,5,6]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|N<2>,2|C<4>,3|C<3>}	O(C[5,6]C[5,5,6]N[5,6])	126.5050	0.000	1	126.5050	0.000	1	126.6513	0.414	8	126.6513	0.414	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:1:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(N[5,6]C[5,5,6]H)(O)	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(N[5,6]C[5,5,6]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	O(C[5,6]C[5,5,6]N[5,6])	126.4455	0.815	4	126.6721	0.479	7	126.6513	0.414	8	126.6513	0.414	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:1:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(N[5,6]C[5,5,6]H)(O)	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(N[5,6]C[5,5,6]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	O(C[5,6]C[5,5,6]N[5,6])	126.9743	0.449	3	126.6721	0.479	7	126.6513	0.414	8	126.6513	0.414	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:	C[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O){1|C<4>,1|O<2>,4|H<1>}	N[5,6](C[5,5,6]C[3,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<4>,1|O<2>,4|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	127.2060	0.000	1	127.2060	0.000	1	127.8215	0.121	6	127.6637	0.194	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O){1|Br<1>,1|C<4>,1|O<2>,3|H<1>}	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|Br<1>,1|C<4>,1|O<2>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	127.9633	0.217	4	127.9446	0.037	5	127.8215	0.121	6	127.6637	0.194	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(N[5,6]C[5,5,6]C)(O){1|C<4>,1|O<2>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]O)(COO){1|C<3>,1|C<4>,4|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	127.8700	0.000	1	127.9446	0.037	5	127.8215	0.121	6	127.6637	0.194	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C[6a])(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C[6a])(O){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,1|O<2>,6|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	127.4720	0.000	1	127.4720	0.000	1	127.1905	0.158	2	127.6637	0.194	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,6]C[5,5,6]C[6a])(O)	N[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,6]C[5,5,6]C[6a])(O){1|H<1>,2|C<4>,5|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]O)(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	126.9090	0.000	1	126.9090	0.000	1	127.1905	0.158	2	127.6637	0.194	8	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(N[5,6]C[5,5,6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	O(C[5,6]C[5,5,6]N[5,6])	128.2280	0.308	2	128.2280	0.095	2	127.7167	0.832	3	127.7167	0.832	3	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5,6]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]HH)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5]O[5,6]H)(N[5,6]C[5,5,6]C)(O){2|C<4>,2|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]HH){1|C<4>,1|O<2>,4|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	126.6940	0.000	1	126.6940	0.000	1	127.7167	0.832	3	127.7167	0.832	3	127.2458	0.601	19	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(O[5]C[5,5])(O)	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[3x5]C[5])(O[5]C[5,5])(O){3|H<1>,4|C<4>}	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O){2|C<4>,7|H<1>}	O(C[5]N[5,5]O[5])	128.6200	0.000	1	128.6200	0.000	1	128.6200	0.000	1	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]HH)(C[5]O[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5,5]O[5])	127.6480	0.000	1	127.6480	0.000	1	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<2>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O){2|O<2>,4|H<1>}	O(C[5]N[5,5]O[5])	126.5760	0.000	1	126.5760	0.000	1	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,4|H<1>}	O(C[5]N[5,5]O[5])	130.5052	0.384	4	129.3964	2.087	7	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]N[5,5]O[5])	127.3500	0.000	1	129.3964	2.087	7	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,5|H<1>}	O(C[5]N[5,5]O[5])	128.2020	0.348	2	129.3964	2.087	7	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|O<2>,4|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	O(C[5]N[5,5]O[5])	128.1950	0.812	2	128.1950	0.659	2	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>}	O(C[5]N[5,5]O[5])	127.4340	0.000	1	126.6330	1.283	2	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	O(C[5]N[5,5]O[5])	125.8320	0.000	1	126.6330	1.283	2	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|O<2>,4|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O){2|C<4>,2|O<2>,3|H<1>}	O(C[5]N[5,5]O[5])	127.7570	0.000	1	127.7570	0.000	1	128.3866	2.465	14	128.4021	2.293	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:3:3:	3:	N[5,5]-3:N[5,5]-3:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]Si[5,5])(N[5,5]N[5,5]C[5])(O)	N[5,5](N[5,5]Si[5,5]C[5])(C[5]N[5,5]O)(C[5]C[5]C)	O(C[5]N[5,5]2)	C[5](N[5,5]C[5,6a]Si[5,5])(N[5,5]N[5,5]C[5])(O){1|C<4>,1|O<2>,6|C<3>}	N[5,5](N[5,5]Si[5,5]C[5])(C[5]N[5,5]O)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[5]N[5,5]2)	120.8280	0.000	1	120.8280	0.000	1	120.8280	0.000	1	122.9370	8.896	2	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]N[5,5])(N[5]C[6a]C[5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,6a]N[5,5])(N[5]C[6a]C[5])(O){1|C<4>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]N[5]O){1|H<1>,7|C<3>}	O(C[5]N[5,5]N[5])	125.0460	0.000	1	125.0460	0.000	1	125.0460	0.000	1	122.9370	8.896	2	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,5])	125.7750	0.017	2	125.2863	0.298	6	125.2863	0.298	6	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.2235	0.476	2	125.2863	0.298	6	125.2863	0.298	6	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<2>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.3150	0.000	1	125.2863	0.298	6	125.2863	0.298	6	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	124.4060	0.000	1	125.2863	0.298	6	125.2863	0.298	6	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(O){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	124.9765	1.122	2	125.4760	1.378	3	125.4080	0.937	4	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]O){4|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	126.4750	0.000	1	125.4760	1.378	3	125.4080	0.937	4	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]Cl)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]Cl)(O){1|Cl<1>,1|P<4>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	O(C[5]N[5,5]C[5])	125.2040	0.000	1	125.2040	0.000	1	125.4080	0.937	4	125.3350	0.482	10	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:O[5]-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]O[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(O[5]C[5])	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]O[5])(O){1|H<1>,1|O<2>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(O[5]C[5]){4|C<3>}	O(C[5]C[5,6a]N[5,5])	123.8550	0.000	1	123.8550	0.000	1	123.8550	0.000	1	123.8550	0.000	1	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5]N)(C[5]N[5]O){1|C<2>,1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5,5]N[5])	127.4730	0.000	1	127.4730	0.000	1	127.4730	0.000	1	127.4730	0.000	1	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[3x3,3x5,12x6]C[5,6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|C<4>,1|C<6>,1|O<2>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[3x3,3x5,12x6]C[5,6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]HH){1|Co<10>,1|C<6>,2|C<3>,2|H<1>,3|B<6>}	O(C[5]C[5,6a]N[5,5])	124.6940	0.000	1	124.6940	0.000	1	124.9933	0.437	4	124.9933	0.437	4	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5,5])	125.2020	0.000	1	125.2020	0.000	1	124.9933	0.437	4	124.9933	0.437	4	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5a]C[5])(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5a]C[5])(C[5]C[5,6a]O)(C[5]C[5]HH){1|N<2>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5,6a]N[5,5])	125.8050	0.000	1	125.8050	0.000	1	124.9933	0.437	4	124.9933	0.437	4	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]O[5]C)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]O[5]C)(C[5]C[5,6a]O)(C[5]C[5]HH){2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5,5])	124.2720	0.000	1	124.2720	0.000	1	124.9933	0.437	4	124.9933	0.437	4	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6,6]C[5,6a]O)(C[5]C[5,3x6]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6,6]C[5,6a]O)(C[5]C[5,3x6]HH)(C[5]C[5,6a]O){1|H<1>,2|C<3>,3|C<4>}	O(C[5]C[5,6a]N[5,5])	124.6080	0.000	1	124.6080	0.000	1	124.6080	0.000	1	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]N[5,5]C)(O)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]N[5,5]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	125.7270	0.000	1	125.7270	0.000	1	125.7270	0.000	1	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]H)(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	124.0870	0.000	1	124.0870	0.000	1	124.9405	1.457	2	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]I)(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]I)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]N[5,5]C[5])	125.7940	0.000	1	125.7940	0.000	1	124.9405	1.457	2	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O){1|O<2>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,2|O<2>,4|H<1>}	O(C[5]N[5,5]C[5])	125.0475	1.009	2	125.2437	0.625	3	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	125.6360	0.000	1	125.2437	0.625	3	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>,2|H<1>}	O(C[5]N[5,5]C[5])	124.1440	0.000	1	124.2818	0.148	6	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,3|H<1>}	O(C[5]N[5,5]C[5])	124.0370	0.000	1	124.2818	0.148	6	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,2|H<1>}	O(C[5]N[5,5]C[5])	124.0185	0.298	2	124.2818	0.148	6	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,3|H<1>}	O(C[5]N[5,5]C[5])	124.7365	0.148	2	124.2818	0.148	6	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<2>,2|O<1>,3|H<1>}	O(C[5]N[5,5]C[5])	123.3920	0.000	1	123.3920	0.000	1	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2O)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|O<2>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5]2O)(C[5]C[5]CH)(C[5]C[5]O){6|H<1>}	O(C[5]N[5,5]C[5])	125.8510	0.000	1	125.8510	0.000	1	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,3|H<1>}	O(C[5]N[5,5]C[5])	121.9700	0.000	1	121.9700	0.000	1	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]S)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]S)(O){1|O<1>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|O<1>,1|S<3>,4|H<1>}	O(C[5]N[5,5]C[5])	123.4960	0.000	1	123.4960	0.000	1	124.3178	1.164	13	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O)	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<2>,1|S<2>,2|H<1>}	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	124.4600	0.000	1	124.4600	0.000	1	124.8285	0.272	2	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){2|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	125.1970	0.000	1	125.1970	0.000	1	124.8285	0.272	2	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]2)(N[5]C[6a]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]2)(N[5]C[6a]C[5])(O){2|H<1>,3|C<4>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	O(C[5]N[5,5]N[5])	124.7730	0.000	1	124.7730	0.000	1	124.7730	0.000	1	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[5]C)(O)	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[6a]C[5]2)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,6]C[5,6]C[6]H)(C[5,5]C[6a]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,5|H<1>}	O(C[5]N[5,5]N[5])	128.1000	0.000	1	128.1000	0.000	1	128.1665	0.009	2	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[6a]C[5])(O)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2C)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2C)(C[5]N[5]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(C[5]N[5,5]N[5])	128.2330	0.000	1	128.2330	0.000	1	128.1665	0.009	2	124.8686	2.011	22	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:3:1:	5:3:3:	3:	N[5,5]-3:N[5,5]-3:O-1:	Si[5,5]-5:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]Si[5,5])(N[5,5]N[5,5]C[5])(O)	N[5,5](Si[5,5]N[5,5]C[6a]2O[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5,5]O)	O(C[5]N[5,5]2)	C[5](N[5,5]C[5,6a]Si[5,5])(N[5,5]N[5,5]C[5])(O){1|C<4>,1|O<2>,6|C<3>}	N[5,5](Si[5,5]N[5,5]C[6a]2O[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5,5]O){1|H<1>,8|C<3>}	O(C[5]N[5,5]2)	130.6330	0.000	1	130.6330	0.000	1	130.6330	0.000	1	130.6330	0.000	1	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]N[5,5])(C[5]C[5]HH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]N[5,5])(C[5]C[5]HH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]O){1|C<4>,4|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-3:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]C[5]O){1|C<4>,4|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	126.6380	0.000	1	126.6380	0.000	1	126.6380	0.000	1	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CH)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{1|C<3>,1|C<4>,6|H<1>}	O(C[5]N[5,5]C[5])	125.4980	0.058	2	125.4980	0.003	2	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CN)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CN)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(C[5]N[5,5]C[5])	127.1940	0.000	1	127.1940	0.000	1	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]H)(C[5]C[5]O){3|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	124.5750	0.000	1	124.5750	0.000	1	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]N)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]N)(C[5]C[5]O){1|C<2>,1|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	124.3940	0.000	1	124.3940	0.000	1	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.0130	0.000	1	124.7506	0.895	5	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<4>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.6870	0.000	1	124.7506	0.895	5	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<4>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{1|C<3>,1|C<4>,6|H<1>}	O(C[5]N[5,5]C[5])	124.4160	1.459	2	124.7506	0.895	5	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<4>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{1|C<3>,1|O<2>,6|H<1>}	O(C[5]N[5,5]C[5])	124.2210	0.000	1	124.7506	0.895	5	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)(C[5]N[5]C)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(O){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)(C[5]N[5]C){1|Pt<4>,1|N<3>,2|C<3>,3|H<1>}	O(C[5]N[5,5]C[5])	125.2070	0.000	1	125.2070	0.000	1	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HO)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HO)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{1|C<3>,1|O<2>,6|H<1>}	O(C[5]N[5,5]C[5])	127.5170	0.000	1	127.5170	0.000	1	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[6a]C[5]H)(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.3420	0.000	1	125.3420	0.000	1	125.3060	1.252	13	125.3747	1.202	15	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5,6]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5,6]C[5]C[6]2)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5,6]O)	O(C[5]C[5,6]N[5,5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5,6]C[5]C[6]2)(O){2|C<4>,3|C<3>,7|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5,6]O){2|C<3>,2|C<4>,5|H<1>}	O(C[5]C[5,6]N[5,5])	125.2865	0.210	2	125.2865	0.044	2	125.2865	0.044	2	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[3x5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[3x5])(C[5]C[5,5]HH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[3x5])(C[5]C[5,5]HH)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2H)(C[5]C[5]O){2|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5,5]C[5])	125.1180	0.000	1	125.1180	0.000	1	125.1180	0.000	1	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]O){1|C<4>,2|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	125.4850	0.000	1	125.4850	0.000	1	125.0738	1.239	5	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]C)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2C)(C[5]C[5]O){1|C<4>,3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	123.2630	0.000	1	123.2630	0.000	1	125.0738	1.239	5	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O){1|H<1>,2|C<3>,2|O<2>,3|C<4>}	O(C[5]N[5,5]C[5])	125.0530	0.000	1	125.0530	0.000	1	125.0738	1.239	5	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(C[5]N[5,5]C[5])	126.2830	0.000	1	126.2830	0.000	1	125.0738	1.239	5	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	125.2850	0.000	1	125.2850	0.000	1	125.0738	1.239	5	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,4|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O){1|C<4>,1|O<1>,5|H<1>}	O(C[5]N[5,5]C[5])	125.3830	0.474	2	125.5038	0.101	5	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|H<1>,2|C<3>,3|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O){1|C<3>,1|O<1>,5|H<1>}	O(C[5]N[5,5]C[5])	125.3330	0.000	1	125.5038	0.101	5	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){2|H<1>,4|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O){1|C<3>,7|H<1>}	O(C[5]N[5,5]C[5])	125.5740	0.000	1	125.5038	0.101	5	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){2|H<1>,4|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]CC)(C[5]C[5]O){1|C<4>,7|H<1>}	O(C[5]N[5,5]C[5])	125.8460	0.000	1	125.5038	0.101	5	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,4|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]O){1|O<1>,2|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	125.5405	0.674	2	125.6432	0.170	4	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){3|C<4>,3|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	125.7460	0.119	2	125.6432	0.170	4	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){2|H<1>,4|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	124.0290	1.222	2	124.0290	1.493	2	125.2864	0.632	11	125.2216	0.638	19	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5,5]-4:O-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]N[5,5]C[5]H)(O)	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)	O(C[5]C[5,5]N[5,5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]N[5,5]C[5]H)(O){2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,5]N[5,5])	125.6850	0.000	1	125.6850	0.000	1	125.6850	0.000	1	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	125.7980	0.260	2	125.7980	0.068	2	125.7980	0.068	2	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2{8|H<1>}	O(C[5]N[5,5]C[5])	125.4960	0.400	2	125.4960	0.160	2	125.4960	0.160	2	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(O){3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O){1|C<4>,2|C<3>,8|H<1>}	O(C[5]N[5,5]C[5])	124.6880	0.000	1	124.6880	0.000	1	124.6880	0.000	1	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.1570	0.000	1	124.3090	1.438	2	124.6230	0.836	8	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){3|C<4>,3|H<1>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	123.4610	0.000	1	124.3090	1.438	2	124.6230	0.836	8	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5]C[5,5]C[6a]H)(N[5,5]C[5]2)(C[5]C[5]O){5|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	124.2302	0.627	4	124.2302	0.393	4	124.6230	0.836	8	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,7|H<1>}	O(C[5]N[5,5]C[5])	125.7460	0.000	1	125.7460	0.000	1	124.6230	0.836	8	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|H<1>,2|C<3>,3|C<4>}	N[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	125.6990	0.000	1	125.6990	0.000	1	124.6230	0.836	8	124.9961	0.734	14	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:4:	3:	N[5,5]-3:C[5,5]-4:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(O)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,5]O)(C[5]O[5]CC)	O(C[5]C[5,5]N[5,5])	C[5](N[5,5]C[5,5]C[5])(C[5,5]C[5]3)(O){1|O<1>,2|C<3>,2|O<2>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,5]O)(C[5]O[5]CC){1|C<3>,1|C<4>,4|H<1>}	O(C[5]C[5,5]N[5,5])	126.6635	0.791	2	126.6635	0.626	2	126.6635	0.626	2	126.9337	0.532	3	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:3:4:	3:	N[5,5]-3:C[5,6]-4:O-1:	C[5,5,6]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5,6]C[5,6]C[6]H)(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]O)(C[5]C[5]HH)	O(C[5]C[5,6]N[5,5])	C[5](N[5,5]C[5,5,6]C[5])(C[5,6]C[5,6]C[6]H)(O){1|O<1>,4|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5,6]O)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,8|H<1>}	O(C[5]C[5,6]N[5,5])	127.4740	0.000	1	127.4740	0.000	1	127.4740	0.000	1	126.9337	0.532	3	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CO)(O)	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CO)(O){2|C<4>,2|O<2>,3|H<1>}	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|O<2>,4|H<1>}	O(C[5]N[5,5]C[5])	124.4370	0.000	1	124.4370	0.000	1	125.8755	4.139	2	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HO)(O)	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HO)(O){3|O<2>,4|C<4>}	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O){2|C<4>,3|H<1>,3|O<2>}	O(C[5]N[5,5]C[5])	127.3140	0.000	1	127.3140	0.000	1	125.8755	4.139	2	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,5,6]HH)(O)	N[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,5,6]HH)(O){1|C<3>,2|H<1>,4|C<4>}	N[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5]C[5]CH)(C[5]C[5]O){1|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	127.3710	0.000	1	127.3710	0.000	1	126.7525	0.765	2	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]C[6a]H)(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]C[6a]H)(O){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,3|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	126.1340	0.000	1	126.1340	0.000	1	126.7525	0.765	2	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(O)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(O){1|O<2>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	127.2890	0.000	1	127.2890	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O){2|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	125.1050	0.000	1	125.3015	0.077	2	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O){1|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.4980	0.000	1	125.3015	0.077	2	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<4>}	O(C[5]N[5,5]C[5])	124.6720	0.000	1	124.6720	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|O<2>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,2|O<2>,5|H<1>}	O(C[5]N[5,5]C[5])	125.3460	0.000	1	125.3460	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CN)(O)	N[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CN)(O){1|C<3>,1|C<4>,1|S<2>,4|H<1>}	N[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|N<3>,4|H<1>}	O(C[5]N[5,5]C[5])	125.6830	0.000	1	125.6830	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	124.8010	0.000	1	125.1360	0.224	2	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	125.4710	0.000	1	125.1360	0.224	2	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<2>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){3|O<2>,5|H<1>}	O(C[5]N[5,5]C[5])	126.5315	0.613	2	126.5337	0.188	3	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,7|H<1>}	O(C[5]N[5,5]C[5])	126.5380	0.000	1	126.5337	0.188	3	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,4|C<4>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O){1|C<4>,5|H<1>}	O(C[5]N[5,5]C[5])	126.3970	0.000	1	126.3970	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(C[5]C[5]O){1|O<1>,4|H<1>}	O(C[5]N[5,5]C[5])	124.1080	0.000	1	125.1530	0.820	3	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<2>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CH)(C[5]C[5]O){1|C<4>,5|H<1>}	O(C[5]N[5,5]C[5])	125.6755	0.052	2	125.1530	0.820	3	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	123.2810	0.000	1	123.2810	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){1|N<2>,3|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	125.6860	0.675	2	125.2685	0.487	4	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){4|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	124.8510	0.554	2	125.2685	0.487	4	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O){1|N<3>,7|H<1>}	O(C[5]N[5,5]C[5])	125.5610	0.000	1	125.5610	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|N<3>,7|H<1>}	O(C[5]N[5,5]C[5])	126.4230	0.000	1	126.4230	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|O<2>,6|H<1>}	O(C[5]N[5,5]C[5])	127.5600	0.000	1	127.5600	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]C)(O)	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[6a]C[5]C)(O){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]O){4|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	125.6640	0.000	1	125.6640	0.000	1	125.6202	0.972	24	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]HH)(O){1|H<1>,2|O<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	O(C[5]N[5,5]C[5])	124.4980	0.000	1	124.4980	0.000	1	124.4980	0.000	1	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(O)	N[5,5](C[5,6]C[6]2O[5])(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5,6])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,4|C<4>}	N[5,5](C[5,6]C[6]2O[5])(C[5,5]C[5]2H)(C[5]C[5]O){3|C<4>,9|H<1>}	O(C[5]N[5,5]C[5])	125.6250	0.000	1	125.6250	0.000	1	125.6250	0.000	1	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(O)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CC)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	126.3310	0.774	2	126.3310	0.598	2	126.2360	0.577	6	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){2|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]O){4|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	126.7540	0.908	2	126.7540	0.824	2	126.2360	0.577	6	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.3420	0.000	1	125.3420	0.000	1	126.2360	0.577	6	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CO)(O)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CO)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	125.9040	0.000	1	125.9040	0.000	1	126.2360	0.577	6	125.7689	1.017	36	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5,5]-3:O-1:	C[5,5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]N[5]S[5])(C[5]C[5,5]O)(C[5]C[5]HH)	O(C[5]C[5,5]N[5,5])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,5]C[5,5]C[5])(O){1|N<2>,1|N<3>,2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]N[5]S[5])(C[5]C[5,5]O)(C[5]C[5]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5,5])	125.1410	0.211	4	125.1410	0.044	4	125.1410	0.044	4	125.1410	0.044	4	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	3:4:3:	3:	C[5,5,6]-4:N[5,5]-3:O-1:	N[5,5]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5,5]C[5,5]N[5,5])(O)	N[5,5](N[5,5]C[5,5,6]C[5,5])(C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]O)	O(C[5]C[5,5,6]N[5,5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5,5]C[5,5]N[5,5])(O){1|C<3>,3|H<1>,5|C<4>}	N[5,5](N[5,5]C[5,5,6]C[5,5])(C[5,5]C[5,5]C[5]H)(C[5]C[5,5,6]O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,5,6]N[5,5])	126.7320	0.000	1	126.7320	0.000	1	126.7320	0.000	1	126.7320	0.000	1	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5,5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]S[5]H)(N[5,5]C[5,5]2)(O)	N[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]S[5])(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](C[5]C[6a]S[5]H)(N[5,5]C[5,5]2)(O){2|C<4>,4|C<3>}	N[5,5](C[5,5]C[5,5]C[5]C)(C[5,5]C[5]S[5])(C[5]C[5]O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	126.6120	0.000	1	126.6120	0.000	1	126.6120	0.000	1	126.6120	0.000	1	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,5,6]O)(C[5]C[5]CH)	O(C[5]C[5,5,6]N[5,5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,5]C[5,5]C[5])(O){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	N[5,5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,5,6]O)(C[5]C[5]CH){1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[5,5,6]N[5,5])	125.9497	0.464	3	125.9497	0.215	3	125.6072	0.504	5	125.3424	0.540	7	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,5,6]O)(C[5]C[5]HH)	O(C[5]C[5,5,6]N[5,5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,5]C[5,5]C[5])(O){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,5,6]O)(C[5]C[5]HH){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(C[5]C[5,5,6]N[5,5])	125.0935	0.839	2	125.0935	0.704	2	125.6072	0.504	5	125.3424	0.540	7	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6]C[6,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	O(C[5]C[5,6]N[5,5])	C[5](C[5,6]C[6,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5,5])	124.7060	0.000	1	124.7060	0.000	1	124.6805	0.001	2	125.3424	0.540	7	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6]C[6,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH)	O(C[5]C[5,6]N[5,5])	C[5](C[5,6]C[6,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O){1|O<1>,1|O<3>,1|S<2>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH){1|O<1>,2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5,5])	124.6550	0.000	1	124.6550	0.000	1	124.6805	0.001	2	125.3424	0.540	7	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,5]	O	4:3:1:	4:4:3:	3:	C[5,5]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5]H)(C[5]C[5,5]O)	O(C[5]C[5,5]N[5,5])	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(O){1|C<3>,1|C<4>,1|N<3>,2|O<2>,5|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5]H)(C[5]C[5,5]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5,5])	125.1390	0.000	1	125.1390	0.000	1	125.1390	0.000	1	125.1390	0.000	1	125.6624	2.325	157	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5,6a]-3:O-1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,6,6]C[3x6])(C[5,6a]C[5,6a]C[6a])(O)	N[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]2H)(C[5]C[5,6a]O)	O(C[5]N[5,6,6]C[5,6a])	C[5](N[5,6,6]C[5,6,6]C[3x6])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,3|C<3>,3|C<4>}	N[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]2H)(C[5]C[5,6a]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5,6,6]C[5,6a])	124.5760	0.000	1	124.5760	0.000	1	124.5760	0.000	1	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O)	N[5,6,6](C[5,4x6]C[3,3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O){1|H<1>,2|C<4>,3|C<3>}	N[5,6,6](C[5,4x6]C[3,3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,2|O<2>,4|C<3>}	O(C[5]N[5,6,6]C[5])	128.3820	0.000	1	128.3820	0.000	1	128.3985	0.115	8	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[3]H)(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O){1|H<1>,2|C<3>,3|C<4>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[3]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<3>,3|H<1>,4|C<4>}	O(C[5]N[5,6,6]C[5])	127.8870	0.000	1	127.8870	0.000	1	128.3985	0.115	8	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O){1|H<1>,2|C<4>,3|C<3>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,5|C<3>}	O(C[5]N[5,6,6]C[5])	128.6340	0.000	1	128.4808	0.158	4	128.3985	0.115	8	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O){1|H<1>,2|C<4>,3|C<3>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	O(C[5]N[5,6,6]C[5])	128.4297	0.471	3	128.4808	0.158	4	128.3985	0.115	8	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O)	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]HH)(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,6,6](C[5,4x6]C[3x6]C[6,6]N[5,6])(C[6,6]C[3x6]HH)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5,6,6]C[5])	128.4010	0.000	1	128.4010	0.000	1	128.3985	0.115	8	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O)	N[5,6,6](C[5,4x6]C[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,4x6]C[6,6])(C[5]N[5,6]O)(O){1|H<1>,2|C<3>,3|C<4>}	N[5,6,6](C[5,4x6]C[5,6,6]C[3x6]N[5,6])(C[6,6]C[3x6]C[6a]H)(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<4>,4|C<3>}	O(C[5]N[5,6,6]C[5])	128.5950	0.000	1	128.5950	0.000	1	128.3985	0.115	8	127.9738	1.724	9	127.9738	1.724	9	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	3:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(O[5]C[5])(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[6,6a]C[5,6])(O[5]C[5])(O){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]O[5]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]N[5,6]O[5])	127.9514	0.826	9	127.9514	0.683	9	127.9514	0.683	9	127.9514	0.683	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6,6a])(O[5]C[5,6])(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6,6]C[6,6a])(O[5]C[5,6])(O){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	O(C[5]N[5,6]O[5])	128.3360	0.000	1	128.3360	0.000	1	128.3360	0.000	1	128.9515	0.461	4	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]O)(C[6]C[6]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]O[5]O)(C[6]C[6]O){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	O(C[5]N[5,6]O[5])	129.2850	0.882	2	129.2850	0.779	2	129.2850	0.779	2	128.9515	0.461	4	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(O[5]C[5])(O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[6,6a]C[5,6])(O[5]C[5])(O){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O){1|C<4>,4|H<1>,5|C<3>}	O(C[5]N[5,6]O[5])	128.9000	0.000	1	128.9000	0.000	1	128.9000	0.000	1	128.9515	0.461	4	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(O[5]C[5,6,6])(O)	N[5,6](C[5,6,6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6,6]C[6])(O[5]C[5,6,6])(O){3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,6,6]C[6,6]H)(C[6]C[6]HH)(C[5]O[5]O){1|C<3>,2|H<1>,4|C<4>}	O(C[5]N[5,6]O[5])	129.2890	0.000	1	129.2890	0.000	1	129.3375	0.005	2	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(O[5]C[5,6])(O)	N[5,6](C[5,6,6]C[6,6,6a]C[5,6]C)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6,6]C[6])(O[5]C[5,6])(O){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[6,6,6a]C[5,6]C)(C[6]C[6]HH)(C[5]O[5]O){3|C<3>,3|H<1>}	O(C[5]N[5,6]O[5])	129.3860	0.000	1	129.3860	0.000	1	129.3375	0.005	2	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]O[5]O){3|C<3>,3|H<1>}	O(C[5]N[5,6]O[5])	127.6405	0.851	4	127.6405	0.724	4	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]2H)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]2H)(C[5]O[5]O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(C[5]N[5,6]O[5])	128.4095	0.483	2	128.4095	0.233	2	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){3|H<1>,4|C<4>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]O[5]O){1|O<2>,2|C<4>,4|H<1>}	O(C[5]N[5,6]O[5])	129.8680	0.000	1	129.8680	0.000	1	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O){1|N<3>,2|C<3>,4|H<1>}	O(C[5]N[5,6]O[5])	129.1370	0.000	1	128.2844	0.393	5	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O){1|C<4>,1|N<2>,1|O<2>,4|H<1>}	O(C[5]N[5,6]O[5])	128.1550	0.000	1	128.2844	0.393	5	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	O(C[5]N[5,6]O[5])	127.7930	0.526	2	128.2844	0.393	5	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O){1|S<4>,2|C<4>,4|H<1>}	O(C[5]N[5,6]O[5])	128.5440	0.000	1	128.2844	0.393	5	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]O[5]O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	O(C[5]N[5,6]O[5])	129.0030	0.000	1	129.0030	0.000	1	128.2826	0.724	13	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[6,6]-4:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6,6])(O[5]C[5])(O)	N[5,6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6,6])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5]C[6]H)(C[5]O[5]O){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	O(C[5]N[5,6]O[5])	127.6740	0.000	1	127.6740	0.000	1	127.6740	0.000	1	128.3764	0.743	16	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:3:	3:	C[5,5]-3:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[6,6a]C[5,5])(C[5]C[5,5]O)(C[6]C[6]H)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5])(N[5,6]C[5,6]C[6])(O){1|H<1>,1|N<3>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5])(C[5]C[5,5]O)(C[6]C[6]H){1|C<4>,4|C<3>}	O(C[5]C[5,5]N[5,6])	120.8650	0.000	1	120.8650	0.000	1	120.8650	0.000	1	124.2587	8.985	3	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O){1|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|H<1>,1|S<2>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	126.5450	0.000	1	126.5450	0.000	1	126.5450	0.000	1	124.2587	8.985	3	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]C)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]C)(O){1|C<4>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5])(C[5]C[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	125.3660	0.000	1	125.3660	0.000	1	125.3660	0.000	1	124.2587	8.985	3	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(C[6]C[6]HH){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	125.2040	0.102	2	125.2040	0.010	2	124.9510	0.562	7	124.9510	0.562	7	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(C[6]C[6]HO)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6])(C[5]C[5,6a]O)(C[6]C[6]HO){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	125.3480	0.223	2	125.3480	0.050	2	124.9510	0.562	7	124.9510	0.562	7	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6]C[6]CH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]N[5,6])	125.0695	0.689	2	125.0695	0.475	2	124.9510	0.562	7	124.9510	0.562	7	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6]C[6]ClH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|Cl<1>,1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(C[6]C[6]ClH){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,6a]N[5,6])	123.4140	0.000	1	123.4140	0.000	1	124.9510	0.562	7	124.9510	0.562	7	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.5125	0.207	2	124.2270	0.266	3	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	123.6560	0.000	1	124.2270	0.266	3	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|C<2>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	125.0825	0.401	4	125.0810	0.082	7	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	125.0790	0.070	3	125.0810	0.082	7	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	O(C[5]C[5,6a]N[5,6])	125.5830	0.375	2	125.5830	0.140	2	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|F<1>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[5,6]FF)(C[5]C[5,6a]O){4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.2730	0.000	1	124.2730	0.000	1	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]C[6a]2)(C[5]C[5,6a]O){8|C<3>}	O(C[5]C[5,6a]N[5,6])	125.1440	0.000	1	125.1440	0.000	1	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O)	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]B[6])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|F<1>}	N[5,6](C[5,6]C[5,6a]N[6])(B[6]N[6,6]FF)(C[5]C[5,6a]O){4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.7968	0.421	8	124.7968	0.177	8	124.8730	0.259	22	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6,6a]CH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){2|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6,6a]CH)(C[5]C[5,6a]O){1|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.5730	0.000	1	124.5730	0.000	1	124.4285	0.042	2	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6,6a]HH)(C[5]C[5,6a]O){5|C<3>}	O(C[5]C[5,6a]N[5,6])	124.2840	0.000	1	124.2840	0.000	1	124.4285	0.042	2	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O)	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O){1|N<3>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O){2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	126.3660	0.000	1	126.3660	0.000	1	126.0163	0.125	3	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O){1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	126.0240	0.000	1	126.0240	0.000	1	126.0163	0.125	3	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O){1|N<3>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	125.6590	0.000	1	125.6590	0.000	1	126.0163	0.125	3	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]O)(O)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[5a,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]O)(O){2|H<1>,3|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[5a,6]HH)(C[5]C[5]O){1|O<1>,4|C<3>}	O(C[5]N[5,6]C[5])	127.0127	0.283	4	127.0127	0.080	4	127.0127	0.080	4	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]H)(O)	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]B[6])(C[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5,6](C[5,6]C[5]C[6])(B[6]N[5a,6]FF)(C[5]C[5]O){2|H<1>,3|C<3>}	O(C[5]N[5,6]C[5])	126.4960	0.000	1	126.4960	0.000	1	125.7385	1.148	2	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-3:B[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]C[5])(O)	N[5,6](C[5,6]C[5]C[6])(B[6]N[6,6]FF)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]B[6])(C[5]C[6a]C[5])(O){1|N<3>,2|F<1>,4|C<3>}	N[5,6](C[5,6]C[5]C[6])(B[6]N[6,6]FF)(C[5]C[5]O){1|H<1>,4|C<3>}	O(C[5]N[5,6]C[5])	124.9810	0.000	1	124.9810	0.000	1	125.7385	1.148	2	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(O)	N[5,6](C[5,6]C[5a,6]C[5])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(O){1|C<3>,1|C<4>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5])(C[6]C[6]HH)(C[5]C[5]O){1|N<3>,2|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	126.0455	0.258	2	126.0455	0.067	2	126.0455	0.067	2	125.3066	0.809	35	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]2)(O){1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	125.4700	0.332	2	125.4700	0.110	2	125.2934	0.403	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]2)(O){1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	125.4460	1.046	3	125.4460	1.093	3	125.2934	0.403	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5,6]C[6a]C[5])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]2)(O){1|C<4>,1|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6]C[6a]C[5])(C[5,6]C[5,6a]C[6])(C[5]C[5,6a]O){1|O<2>,2|H<1>,7|C<3>}	O(C[5]C[5,6a]N[5,6])	125.0230	0.291	3	125.0230	0.085	3	125.2934	0.403	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O)	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(O){1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5,6a]O){2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	125.9083	0.320	4	125.9083	0.103	4	125.9083	0.103	4	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5,6a]-3:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5,6a]C[5,6a]C[6a])(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5,6a]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5,6a]O){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	125.1550	0.000	1	125.1550	0.000	1	125.1550	0.000	1	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O)	N[5,6](C[5,4x6]C[3,3x6]N[5,6,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O){2|C<4>,3|C<3>}	N[5,6](C[5,4x6]C[3,3x6]N[5,6,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(C[5]N[5,6]C[5])	127.9570	0.000	1	127.9570	0.000	1	128.5445	0.216	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O)	N[5,6](C[5,4x6]C[5,6,6]N[5,6,6]C[3x6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O){2|C<3>,3|C<4>}	N[5,6](C[5,4x6]C[5,6,6]N[5,6,6]C[3x6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|H<1>,4|C<4>}	O(C[5]N[5,6]C[5])	129.0030	0.000	1	129.0030	0.000	1	128.5445	0.216	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O){2|C<4>,3|C<3>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,2|H<1>,3|C<4>,4|C<3>}	O(C[5]N[5,6]C[5])	128.7100	0.000	1	128.5660	0.191	6	128.5445	0.216	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,4x6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O)	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,4x6]C[6,6a])(C[5]N[5,6,6]O)(O){2|C<4>,3|C<3>}	N[5,6](C[5,4x6]N[5,6,6]C[3x6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	128.5372	0.482	5	128.5660	0.191	6	128.5445	0.216	8	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O){1|H<1>,4|C<3>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]N[5,6]C[5])	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	126.5070	2.904	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	O(C[5]C[5,6]N[5,6])	C[5](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(O){2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5,6])	123.2760	0.000	1	123.2760	0.000	1	123.5260	0.125	2	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	O(C[5]C[5,6]N[5,6])	C[5](C[5,6]C[5,6]C[6])(N[5,6]C[5,6]C[6])(O){2|C<3>,3|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5,6])	123.7760	0.000	1	123.7760	0.000	1	123.5260	0.125	2	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[3x3,3x5,12x6]C[5,6a]O[6])(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|C<6>,1|O<2>,2|C<3>,3|H<1>}	N[5,6](C[5,6]C[3x3,3x5,12x6]C[5,6a]O[6])(C[5]C[5,6a]O)(C[6]C[6]HH){1|Co<10>,1|C<4>,1|C<6>,2|C<3>,2|H<1>,3|B<6>}	O(C[5]C[5,6a]N[5,6])	124.5940	0.000	1	124.5940	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	125.4750	0.455	2	125.4447	0.106	3	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5,6])	125.3840	0.000	1	125.4447	0.106	3	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5a,6]C)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[5a,6]C)(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	124.9200	0.000	1	124.9200	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5a,6]H)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[5a,6]H)(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	124.6070	0.701	2	124.6070	0.492	2	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5a,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[5a,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	125.5600	0.000	1	125.5600	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]C)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.1960	0.000	1	124.1960	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6,6a]C[5a])(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]C[5a])(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,6|C<3>}	O(C[5]C[5,6a]N[5,6])	125.8600	0.000	1	125.8600	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	125.2689	0.365	8	125.2689	0.133	8	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){2|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]2H){2|C<3>,3|C<4>,5|H<1>}	O(C[5]C[5,6a]N[5,6])	125.9180	0.000	2	125.9180	0.000	2	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]HO)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]O)(C[6]C[6]HO){3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5,6])	125.7250	0.000	1	125.7250	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]CH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]N[5,6])	124.8530	0.000	1	124.8530	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5,6])	125.5990	0.000	1	125.5990	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)(C[6]C[6]HH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]N[5,6])	126.1770	0.000	1	126.1770	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5,6])	125.0280	0.000	1	125.0280	0.000	1	125.2819	0.291	25	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[4,5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[4,5,5,6]C[6])2(O)	N[5,6](C[4,5,5,6]C[4,5,5,6]N[5,6]C[4])(C[5]N[5,6]O)(C[6]O[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[4,5,5,6]C[6])2(O){2|C<4>,2|N<3>,2|O<2>,4|H<1>}	N[5,6](C[4,5,5,6]C[4,5,5,6]N[5,6]C[4])(C[5]N[5,6]O)(C[6]O[6]HH){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	O(C[5]N[5,6]2)	125.6513	0.384	4	125.6513	0.147	4	125.6513	0.147	4	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,4|H<1>,4|N<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	O(C[5]N[5,6]2)	125.7857	0.314	11	125.7857	0.099	11	125.9043	0.157	23	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,4|H<1>,4|N<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	O(C[5]N[5,6]2)	125.9180	0.512	7	125.9180	0.262	7	125.9043	0.157	23	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,2|N<3>,2|O<2>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5,6]2)	126.1472	0.385	4	126.1472	0.148	4	125.9043	0.157	23	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){4|N<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	O(C[5]N[5,6]2)	126.1410	0.000	1	126.1410	0.000	1	125.9043	0.157	23	125.5093	0.450	54	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,5,6]C[6])(O)	N[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,5,6]C[6])(O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5,6a]O){1|N<3>,3|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	124.3930	0.000	1	124.3930	0.000	1	124.3930	0.000	1	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5,6a]O){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.4660	0.000	1	124.4660	0.000	1	124.9730	0.592	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]H)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]H)(C[6]C[6,6a]HH)(C[5]C[5,6a]O){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	125.6690	0.000	1	125.6690	0.000	1	124.9730	0.592	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]H)(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]H)(C[6]C[6a]C[6]H)(C[5]C[5,6a]O){1|C<4>,4|C<3>,4|H<1>}	O(C[5]C[5,6a]N[5,6])	125.5910	0.000	1	125.5910	0.000	1	124.9730	0.592	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5,6a]O){1|H<1>,1|O<2>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.1660	0.000	1	124.1660	0.000	1	124.9730	0.592	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]O)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]O)(O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	127.6580	0.000	1	127.6580	0.000	1	127.6580	0.000	1	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5,6]H)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5,6]H)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	O(C[5]N[5,6]C[5])	124.6760	0.122	2	124.6760	0.015	2	124.5987	0.025	3	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(C[5]S[5]C)(O)	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6])(C[5]S[5]C)(O){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[5]N[5,6]C[5])	124.4440	0.000	1	124.4440	0.000	1	124.5987	0.025	3	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]Br)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]Br)(O){1|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|Br<1>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(C[5]N[5,6]C[5])	126.7940	0.000	1	126.9710	0.063	2	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]Br)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]Br)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|Br<1>,1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	127.1480	0.000	1	126.9710	0.063	2	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	125.3210	0.000	1	125.0445	0.153	2	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]H)(O){1|H<1>,2|C<4>,3|C<3>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[5a,6]CH)(C[5]C[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5,6]C[5])	124.7680	0.000	1	125.0445	0.153	2	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]H)(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	125.4425	0.211	2	125.4425	0.045	2	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]I)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]I)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|I<1>,2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	126.6260	0.000	1	126.6260	0.000	1	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]I)(O)	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]I)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O){1|H<1>,1|I<1>,6|C<3>}	O(C[5]N[5,6]C[5])	126.3305	0.021	2	126.3305	0.000	2	126.0226	0.650	9	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	123.5520	0.000	1	123.5520	0.000	1	125.1829	1.209	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	125.0720	0.000	1	125.0720	0.000	1	125.1829	1.209	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	126.1140	0.686	3	126.1140	0.470	3	125.1829	1.209	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O){1|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(C[5]N[5,6]C[5])	124.1650	0.000	1	124.6570	0.484	2	125.1829	1.209	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	O(C[5]N[5,6]C[5])	125.1490	0.000	1	124.6570	0.484	2	125.1829	1.209	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(N[5]C[5,5,6]C)(O)	N[5,6](C[5,5,6,6]C[5,5,6]N[5,6]C[6])(C[6]O[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6,6]C[6])(N[5]C[5,5,6]C)(O){1|O<2>,2|C<4>,2|H<1>,2|N<3>}	N[5,6](C[5,5,6,6]C[5,5,6]N[5,6]C[6])(C[6]O[6]HH)(C[5]N[5]O){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(C[5]N[5,6]N[5])	125.6515	0.660	2	125.6515	0.435	2	125.6515	0.435	2	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){1|O<2>,2|C<3>,2|H<1>,2|N<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	126.3320	0.000	1	126.3320	0.000	1	126.0063	0.796	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){1|C<4>,2|N<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6]HH)(C[5]N[5]O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	O(C[5]N[5,6]N[5])	126.2458	0.941	4	126.2458	0.885	4	126.0063	0.796	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]N[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){3|N<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]N[6]HH)(C[5]N[5]O){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	O(C[5]N[5,6]N[5])	125.3645	0.981	2	125.3645	0.962	2	126.0063	0.796	7	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5,6]O)(O)	N[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HS)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5,6]O)(O){1|S<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]HH)(C[6]C[6]HS)(C[5]N[5]O){1|C<4>,1|O<2>,3|H<1>}	O(C[5]N[5,6]N[5])	124.9310	0.000	1	124.9310	0.000	1	126.5690	2.606	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]N[5]O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	O(C[5]N[5,6]N[5])	128.4050	0.000	1	128.4050	0.000	1	126.5690	2.606	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O){1|N<2>,2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,6]N[5])	127.4040	0.000	1	127.4040	0.000	1	126.5690	2.606	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]H)(O)	N[5,6](C[5,6]C[5]S[6]H)(C[6]C[6,6a]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]H)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]S[6]H)(C[6]C[6,6a]HH)(C[5]N[5]O){1|H<1>,2|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	125.5360	0.000	1	125.5360	0.000	1	126.5690	2.606	4	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[6]-4:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5,6](C[6]C[5a,6]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,6](C[6]C[5a,6]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]N[5,6]N[5])	128.0680	0.000	1	128.0680	0.000	1	128.0680	0.000	1	125.7414	1.332	39	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5,6]-4:O-1:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6]C)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]C[5,6]O)	O(C[5]C[5,6]N[5,6])	C[5](N[5,6]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]C[5,6]O){2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5,6])	124.8720	0.000	1	125.3890	0.535	2	125.3890	0.535	2	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5,6]-4:O-1:	C[6,6a]-3:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6]C)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]C[5,6]O)	O(C[5]C[5,6]N[5,6])	C[5](N[5,6]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5]C[5,6]O){2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5,6])	125.9060	0.000	1	125.3890	0.535	2	125.3890	0.535	2	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-3:N[6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]N[6])(C[5]S[5]HH)(O)	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]N[6])(C[5]S[5]HH)(O){1|C<4>,1|H<1>,1|N<2>}	N[5,6](C[5,6]N[6]S[5])(N[6]C[5,6]H)(C[5]C[5]O){1|C<4>,1|N<3>,3|H<1>}	O(C[5]N[5,6]C[5])	124.5540	0.000	1	124.5540	0.000	1	124.5540	0.000	1	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,3|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){1|C<3>,1|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	125.0080	0.000	1	125.0080	0.000	1	125.5842	0.195	4	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]O){1|C<4>,2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.4700	0.000	1	125.7763	0.071	3	125.5842	0.195	4	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	125.9295	0.018	2	125.7763	0.071	3	125.5842	0.195	4	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]C)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){2|C<3>,3|C<4>}	N[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]C)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	125.8160	0.000	1	125.8085	0.000	2	125.8085	0.000	2	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]C)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){2|C<3>,3|C<4>}	N[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]C)(C[5]C[5]O){2|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	125.8010	0.000	1	125.8085	0.000	2	125.8085	0.000	2	125.4762	0.281	9	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:4:	3:	N[5,6]-3:C[5,5]-4:O-1:	C[5,6,6a]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,6,6a]C[6])(C[5,5]C[5,6a]C[5]2)(O)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5,5]O)(C[6]C[6]CC)	O(C[5]C[5,5]N[5,6])	C[5](N[5,6]C[5,6,6a]C[6])(C[5,5]C[5,6a]C[5]2)(O){2|C<3>,2|H<1>,7|C<4>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]C[5,5]O)(C[6]C[6]CC){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5,6])	125.0410	0.000	1	125.0410	0.000	1	125.0410	0.000	1	124.7420	0.179	2	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:3:4:	3:	N[5,6]-3:C[5,6]-4:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]2)(O)	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]O)(C[6]C[6]HH)	O(C[5]C[5,6]N[5,6])	C[5](N[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]2)(O){2|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5,6]O)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6]N[5,6])	124.4430	0.000	1	124.4430	0.000	1	124.4430	0.000	1	124.7420	0.179	2	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5,6]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6]H)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]C[5,6]O)	O(C[5]C[5,6]N[5,6])	C[5](N[5,6]C[6,6a]C[5,6])(C[5,6]C[5,6]C[6]H)(O){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]C[5,6]O){3|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,6]N[5,6])	125.9950	0.000	1	125.9950	0.000	1	125.9950	0.000	1	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CN)(O)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CN)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(C[5]C[5]O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5,6]C[5])	127.4360	0.000	1	127.4360	0.000	1	125.7157	2.960	3	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CO)(O)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]CO)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(C[5]C[5]O){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]N[5,6]C[5])	125.7160	0.000	1	125.7160	0.000	1	125.7157	2.960	3	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6a]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]HH)(O)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]HH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]CH)(C[5]C[5]O){1|C<4>,2|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	123.9950	0.000	1	123.9950	0.000	1	125.7157	2.960	3	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O)	N[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|H<1>,3|C<4>}	O(C[5]N[5,6]C[5])	125.3750	0.000	1	125.3750	0.000	1	124.5272	0.964	6	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	123.8890	0.000	1	123.8890	0.000	1	124.5272	0.964	6	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O){2|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	124.0650	0.000	1	123.9283	0.051	3	124.5272	0.964	6	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O){3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	123.8600	0.272	2	123.9283	0.051	3	124.5272	0.964	6	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]CC)(O)	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]CC)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]CC)(O){1|C<3>,3|C<4>}	N[5,6](C[5,6]C[6]N[5])(C[6]C[6]CC)(C[5]C[5]O){1|N<3>,1|O<1>,4|C<4>}	O(C[5]N[5,6]C[5])	126.1140	0.000	1	126.1140	0.000	1	124.5272	0.964	6	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	124.4640	1.628	2	124.4640	2.650	2	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O){1|C<4>,2|C<3>,7|H<1>}	O(C[5]N[5,6]C[5])	126.1580	0.000	1	126.1360	0.111	4	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O){1|O<2>,3|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.7060	0.000	1	126.1360	0.111	4	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]O){4|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	126.3400	0.252	2	126.1360	0.111	4	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5a,6]C[5]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5a,6]C[5]H)(C[5]C[5]O){1|N<3>,3|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.4660	0.000	1	125.5215	0.006	2	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5a,6]C[5]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5a,6]C[5]H)(C[5]C[5]O){4|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.5770	0.000	1	125.5215	0.006	2	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5a,6]C[5]C)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5a,6]C[5]C)(C[5]C[5]O){4|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.0830	0.000	1	125.0830	0.000	1	125.5109	0.866	9	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,3|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	124.9180	0.000	1	124.9270	0.000	2	124.9953	0.014	3	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	124.9360	0.000	1	124.9270	0.000	2	124.9953	0.014	3	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(C[5]C[5]O){1|S<2>,2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.1320	0.000	1	125.1320	0.000	1	124.9953	0.014	3	125.2222	1.087	22	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5,5,6]-4:O-1:	C[5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5,5,6]C[5,5,6]2H)(O)	N[5,6](C[5,6]C[5,5,6]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5,5,6]O)	O(C[5]C[5,5,6]N[5,6])	C[5](N[5,6]C[6,6a]C[5,6])(C[5,5,6]C[5,5,6]2H)(O){3|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5,5,6]C[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5,5,6]O){2|C<3>,4|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5,6])	126.0430	0.379	2	126.0430	0.144	2	126.0430	0.144	2	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[4,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[4,5,6]C[6,6a])(C[5]C[4,5]CC)(O)	N[5,6](C[4,5,6]C[4,5]C[4,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[4,5,6]C[6,6a])(C[5]C[4,5]CC)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[4,5,6]C[4,5]C[4,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<3>,2|H<1>,5|C<4>}	O(C[5]N[5,6]C[5])	125.3800	0.071	2	125.3800	0.005	2	125.3800	0.005	2	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5,5]HH)(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<2>,3|H<1>,5|C<3>}	O(C[5]N[5,6]C[5])	125.2080	0.000	1	125.2080	0.000	1	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]HH)(O)	N[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]O){1|C<4>,4|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.7350	0.000	1	125.7350	0.000	1	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]HH)(O)	N[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5,6](C[5,5,6]C[5,6]C[5]O[5])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|C<4>,4|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	124.9770	0.046	3	124.9770	0.002	3	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]N[5]H)(O)	N[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6,6a]C[6a,6a]C[6,6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5]N[5]H)(O){1|C<4>,2|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6,6a]C[6a,6a]C[6,6a])(C[5]C[5]O){1|N<2>,1|O<2>,2|N<3>,4|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	125.9250	0.000	1	125.9250	0.000	1	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6,6a]C[6a])(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	126.1715	0.196	2	126.1715	0.038	2	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	126.8740	0.322	3	126.8190	0.164	5	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]CH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	O(C[5]N[5,6]C[5])	126.7365	0.651	2	126.8190	0.164	5	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]C[6a]H)(O)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]C[6a]H)(O){1|C<4>,1|H<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5,6]C[5])	126.8655	0.192	2	126.8655	0.037	2	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]HH)(O)	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]N[5,5]HH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){2|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	126.9610	0.495	2	126.9610	0.245	2	126.2288	0.668	17	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6,6a])(C[5]C[5,6]HO)(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6,6a])(C[5]C[5,6]HO)(O){1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|C<4>,1|N<3>,1|O<2>,3|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	127.2180	0.000	1	127.2180	0.000	1	127.2180	0.000	1	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]2)(C[5]S[5]HH)(O)	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]2)(C[5]S[5]HH)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5]O){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	O(C[5]N[5,6]C[5])	123.3830	0.000	1	123.3830	0.000	1	123.3830	0.000	1	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(O)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]O)(C[6]C[6]H)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(O){1|C<2>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[5]C[5]O)(C[6]C[6]H){1|C<4>,2|H<1>,4|C<3>}	O(C[5]N[5,6]C[5])	124.8620	0.000	1	124.8620	0.000	1	124.8620	0.000	1	126.0083	0.962	24	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[3,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[3,5,6,6]C[6])(C[5]C[5,6]HH)(O)	N[5,6](C[3,5,6,6]C[3,6,6]C[5,6]C[3])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[3,5,6,6]C[6])(C[5]C[5,6]HH)(O){2|H<1>,5|C<4>}	N[5,6](C[3,5,6,6]C[3,6,6]C[5,6]C[3])(C[6]C[6]HH)(C[5]C[5]O){1|Cl<1>,4|C<4>,5|H<1>}	O(C[5]N[5,6]C[5])	125.0410	0.000	1	125.0410	0.000	1	125.0410	0.000	1	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[3x5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[3x5,6,6]C[6])(C[5]C[3x5,6]HH)(O)	N[5,6](C[3x5,6,6]C[3x5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[3x5,6,6]C[6])(C[5]C[3x5,6]HH)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,6](C[3x5,6,6]C[3x5,6]C[5,6,6]O[5,5])(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,4|H<1>,5|C<4>}	O(C[5]N[5,6]C[5])	125.4660	0.000	1	125.4660	0.000	1	125.4660	0.000	1	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HH)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	124.7193	0.284	7	124.8798	0.125	11	125.0607	0.270	16	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HH)(O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,5|H<1>}	O(C[5]N[5,6]C[5])	125.1590	0.371	3	124.8798	0.125	11	125.0607	0.270	16	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HH)(O){1|Cl<1>,1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|Cl<1>,3|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	125.1660	0.000	1	124.8798	0.125	11	125.0607	0.270	16	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HO)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]HO)(O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	125.4586	0.640	5	125.4586	0.409	5	125.0607	0.270	16	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5,6]HH)(O)	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5,6]HH)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,4|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	125.2360	0.935	2	125.2360	0.874	2	125.3953	1.728	4	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[6,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5]C[6])(C[6]C[6,6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	124.1040	0.000	1	124.1040	0.000	1	125.3953	1.728	4	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6]C[5a,6]C[5,5]C[5])(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6])(C[5]C[5,5]HH)(O){1|C<3>,2|H<1>,4|C<4>}	N[5,6](C[5,5,6]C[5a,6]C[5,5]C[5])(C[6]C[6]CH)(C[5]C[5]O){1|C<3>,1|N<3>,2|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	127.0050	0.000	1	127.0050	0.000	1	125.3953	1.728	4	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[5,5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[5,6,6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,5,6]C[5,5]C[5]O[6])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[5,6,6])(C[5]C[5,5]HH)(O){1|O<2>,2|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,5,6]C[5,5]C[5]O[6])(C[5]C[5]O){1|C<3>,5|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	124.8575	0.258	2	124.8575	0.067	2	124.8575	0.067	2	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[5,6])(C[5]C[5]CH)(O)	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[6a]C[5]O[6])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[5,6])(C[5]C[5]CH)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5,6]C[6a]C[5]O[6])(C[5]C[5]O){3|C<3>,4|C<4>,5|H<1>}	O(C[5]N[5,6]C[5])	124.5690	0.103	2	124.5690	0.011	2	124.5690	0.011	2	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,5,6]Cl2)(O)	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,5,6]Cl2)(O){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O){2|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	128.5270	0.000	1	128.5270	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CC)(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CC)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|H<1>,4|C<4>}	O(C[5]N[5,6]C[5])	126.5445	0.120	2	126.6048	0.084	6	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CC)(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CC)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	O(C[5]N[5,6]C[5])	126.6000	0.000	1	126.6048	0.084	6	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CC)(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CC)(O){3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|H<1>,5|C<4>}	O(C[5]N[5,6]C[5])	126.6467	0.444	3	126.6048	0.084	6	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(O){3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(C[5]C[5]O){4|H<1>,5|C<4>}	O(C[5]N[5,6]C[5])	125.7560	0.079	2	125.7560	0.006	2	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(O)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]CH)(O){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,4|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.6100	0.000	1	125.6100	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]C[6a]O)(O)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]C[6a]O)(O){3|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.4410	0.000	1	125.4410	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[5,6]C[6,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	125.6590	0.000	1	125.6590	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	125.4185	0.407	2	125.3197	0.112	3	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O)	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O){2|C<3>,2|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,3|C<3>,7|H<1>}	O(C[5]N[5,6]C[5])	125.1220	0.000	1	125.3197	0.112	3	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HO)(O)	N[5,6](C[5,6,6]C[5,6]C[6]2)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HO)(O){3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[5,6]C[6]2)(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,3|C<4>,8|H<1>}	O(C[5]N[5,6]C[5])	124.8400	0.000	1	124.8400	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(O){3|C<4>,4|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]HH)(C[5]C[5]O){3|C<4>,9|H<1>}	O(C[5]N[5,6]C[5])	125.5600	0.000	1	125.5600	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(O){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6,6]C[6,6a]C[6,6]C[5])(C[6]C[6,6a]HH)(C[5]C[5]O){1|C<4>,4|H<1>,5|C<3>}	O(C[5]N[5,6]C[5])	124.6230	0.000	1	124.6230	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]O[5]CH)(O)	N[5,6](C[5,6,6]C[6,6]N[6]O[5])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]O[5]CH)(O){1|N<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6,6]C[6,6]N[6]O[5])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	128.1950	0.000	1	128.1950	0.000	1	126.0818	1.080	19	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6,6])(C[5]C[5]CH)(O)	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6,6])(C[5]C[5]CH)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6,6]C[6,6]C[6]H)(C[5]C[5]O){2|C<3>,4|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	127.6430	0.000	1	127.6430	0.000	1	127.6430	0.000	1	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(O)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6]HH)(C[5]C[5]O){1|N<3>,3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	125.6460	0.000	1	125.6460	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(C[5]N[5,6]C[5])	126.0010	0.000	1	126.0010	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O)	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]O[6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5,6]C[5])	124.3880	0.000	1	124.3880	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,1|O<1>,5|H<1>}	O(C[5]N[5,6]C[5])	125.0870	0.000	1	125.0870	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	124.2960	0.000	1	124.2960	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HH)(C[5]C[5]O){2|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	125.7925	0.957	2	125.7925	0.915	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O){1|C<3>,1|O<2>,7|H<1>}	O(C[5]N[5,6]C[5])	125.2670	0.000	1	125.1450	0.259	6	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O){1|C<4>,1|O<2>,7|H<1>}	O(C[5]N[5,6]C[5])	124.9190	0.376	2	125.1450	0.259	6	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O){1|C<4>,2|O<2>,6|H<1>}	O(C[5]N[5,6]C[5])	124.4700	0.000	1	125.1450	0.259	6	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]HH)(C[5]C[5]O){1|O<2>,2|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	125.6475	0.271	2	125.1450	0.259	6	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O){1|C<3>,1|O<2>,1|S<2>,5|H<1>}	O(C[5]N[5,6]C[5])	125.1570	0.000	1	124.3963	0.609	11	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O){1|O<2>,2|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	123.5240	0.547	4	124.3963	0.609	11	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.0373	0.107	3	124.3963	0.609	11	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	124.6647	0.225	3	124.3963	0.609	11	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HO)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5a,6]HO)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	124.8610	0.000	1	124.8610	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	O(C[5]N[5,6]C[5])	125.4330	1.055	3	125.4330	1.114	3	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6,6a]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	124.7610	0.001	2	124.7610	0.000	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O){1|C<4>,8|H<1>}	O(C[5]N[5,6]C[5])	125.0570	0.000	1	124.8265	0.106	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){3|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O){1|C<4>,8|H<1>}	O(C[5]N[5,6]C[5])	124.5960	0.000	1	124.8265	0.106	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,1|O<2>,7|H<1>}	O(C[5]N[5,6]C[5])	125.7467	0.063	3	125.4896	0.137	5	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,2|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	125.2520	0.000	1	125.4896	0.137	5	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,7|H<1>}	O(C[5]N[5,6]C[5])	124.9560	0.000	1	125.4896	0.137	5	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|N<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	123.8640	0.000	1	124.2660	0.323	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|N<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	124.6680	0.000	1	124.2660	0.323	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[5,5,6]HO)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,2|O<2>,4|H<1>}	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[5,5,6]HO)(C[5]C[5]O){3|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	125.5475	0.159	2	125.5475	0.025	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]CH)(C[5]C[5]O){1|C<3>,1|N<3>,6|H<1>}	O(C[5]N[5,6]C[5])	124.3410	0.146	2	124.3410	0.021	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.5060	0.000	1	125.1810	0.480	4	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.5180	0.332	2	125.1810	0.480	4	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,1|O<2>,5|H<1>}	O(C[5]N[5,6]C[5])	124.1820	0.000	1	125.1810	0.480	4	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5a,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,6|H<1>}	O(C[5]N[5,6]C[5])	125.3372	0.777	11	125.3486	0.479	14	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5a,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	O(C[5]N[5,6]C[5])	125.3903	0.302	3	125.3486	0.479	14	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]C[5]O){2|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	125.5110	0.258	4	125.5110	0.066	4	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]C)(C[6]C[6]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	127.0443	0.083	3	127.0443	0.007	3	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6,6a]C[6a]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){3|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6,6a]C[6a]H)(C[5]C[5]O){4|H<1>,5|C<3>}	O(C[5]N[5,6]C[5])	125.2960	0.000	1	125.2960	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,6]C[5])	124.9940	0.000	1	124.9940	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.9510	0.000	1	125.9510	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6a]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,2|C<3>,7|H<1>}	O(C[5]N[5,6]C[5])	125.5000	0.000	1	125.5000	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HN)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HN)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O){1|C<4>,1|I<1>,1|N<3>,6|H<1>}	O(C[5]N[5,6]C[5])	127.3470	0.000	1	127.3470	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(O){2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]C[5]O){1|C<4>,1|I<1>,1|N<3>,6|H<1>}	O(C[5]N[5,6]C[5])	126.2240	0.000	1	126.2240	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CN)(O)	N[5,6](C[5,6]C[5,6]O[5]O)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CN)(O){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N[5,6](C[5,6]C[5,6]O[5]O)(C[6]C[6]CH)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,2|N<3>}	O(C[5]N[5,6]C[5])	126.3400	0.151	2	126.3400	0.023	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(O)	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	125.5220	0.000	1	125.5220	0.000	1	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(O)	N[5,6](C[5,6]C[6,6a]S[5]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5,6](C[5,6]C[6,6a]S[5]H)(C[6]C[6]HH)(C[5]C[5]O){1|O<1>,2|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	125.6220	0.000	2	125.6220	0.000	2	125.2641	0.698	79	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:S[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>,2|O<1>}	N[5,6](C[5,6]C[6,6a]C[5]C)(S[6]O[6]OO)(C[5]C[5]O){3|C<3>,3|H<1>}	O(C[5]N[5,6]C[5])	123.4460	0.000	1	123.4460	0.000	1	123.4460	0.000	1	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6]-4:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){3|C<3>,4|H<1>}	N[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]C[6]H)(C[5]C[5]O){1|O<1>,4|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	124.9040	0.000	1	124.9040	0.000	1	124.9040	0.000	1	125.3490	0.843	127	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:N[6]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O){1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|C<3>,1|N<3>,3|C<4>}	O(C[5]C[5,5]N[5,6])	123.2245	0.030	2	123.8378	0.361	5	123.8378	0.361	5	123.8378	0.361	5	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:N[6]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]N[6])(O){1|N<2>,1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(N[6]C[5,6]H){1|H<1>,1|N<3>,3|C<4>}	O(C[5]C[5,5]N[5,6])	124.2467	0.307	3	123.8378	0.361	5	123.8378	0.361	5	123.8378	0.361	5	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,5,6]N[6])(C[5]C[5,5,6]O)(C[6]C[6]HH)	O(C[5]C[5,5,6]N[5,6])	C[5](C[5,5,6]C[5,5,6]2H)(N[5,6]C[5,6]C[6])(O){1|C<3>,1|N<2>,1|O<2>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,5,6]N[6])(C[5]C[5,5,6]O)(C[6]C[6]HH){3|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5,6])	124.4700	0.000	1	124.4700	0.000	1	124.4700	0.000	1	124.1005	0.273	2	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(C[6]C[6]HH)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]C[6])(O){1|N<2>,1|N<3>,2|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]N[6]S[5])(C[5]C[5,5]O)(C[6]C[6]HH){2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5,6])	123.7310	0.000	1	123.7310	0.000	1	123.7310	0.000	1	124.1005	0.273	2	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]2)(O)	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]2)(O){1|N<2>,2|C<4>,2|H<1>,2|N<3>,3|C<3>}	N[5,6](C[5,6]C[5,6]N[5]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){1|C<3>,1|H<1>,2|N<3>,3|C<4>}	O(C[5]C[5,5]N[5,6])	124.5970	0.000	1	124.5970	0.000	1	124.5970	0.000	1	123.1374	0.413	8	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|N<2>,1|N<3>,2|H<1>,5|C<3>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){2|C<4>,4|C<3>}	O(C[5]C[5,5]N[5,6])	123.5320	0.000	1	122.9289	0.076	7	122.9289	0.076	7	123.1374	0.413	8	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[6]-4:C[5,6]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|N<2>,1|N<3>,2|H<1>,5|C<3>}	N[5,6](C[6]C[6a]C[6]H)(C[5,6]N[6]S[5])(C[5]C[5,5]O){3|C<3>,3|C<4>}	O(C[5]C[5,5]N[5,6])	122.8283	0.081	6	122.9289	0.076	7	122.9289	0.076	7	123.1374	0.413	8	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[3x5,6]C[5a,6]H)(C[5]C[5,5,6]O)(C[6]C[6]CH)	O(C[5]C[5,5,6]N[5,6])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,6]C[5,6]C[6])(O){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[3x5,6]C[5a,6]H)(C[5]C[5,5,6]O)(C[6]C[6]CH){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5,5,6]N[5,6])	124.7780	0.000	1	124.7780	0.000	1	124.7780	0.000	1	125.3183	0.729	10	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[5]C[5,5]O)(C[6]C[6]HH)	O(C[5]C[5,5]N[5,6])	C[5](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C[6])(O){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[5]C[5,5]O)(C[6]C[6]HH){2|C<3>,2|O<2>,4|H<1>}	O(C[5]C[5,5]N[5,6])	125.6847	0.440	3	125.6847	0.193	3	125.6847	0.193	3	125.3183	0.729	10	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	O(C[5]C[5,6]N[5,6])	C[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(O){1|C<3>,3|C<4>,6|H<1>}	N[5,6](C[5,6]C[5a,6]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5,6])	125.2965	0.456	2	125.2965	0.208	2	125.2252	1.085	6	125.3183	0.729	10	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	O(C[5]C[5,6]N[5,6])	C[5](C[5,6]C[5,6]C[6]H)(N[5,6]C[5,6]C[6])(O){1|C<3>,4|C<4>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5,6])	124.0870	0.198	2	124.0870	0.039	2	125.2252	1.085	6	125.3183	0.729	10	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]S)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH)	O(C[5]C[5,6]N[5,6])	C[5](C[5,6]C[5,6]C[6]S)(N[5,6]C[5,6]C[6])(O){2|C<3>,3|C<4>,5|H<1>}	N[5,6](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5,6]O)(C[6]C[6]HH){1|S<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5,6])	126.2920	0.549	2	126.2920	0.301	2	125.2252	1.085	6	125.3183	0.729	10	125.6331	1.767	398	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:1:	3:	O[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]C)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]H)(O){1|C<3>,2|C<4>}	N[5](C[5]C[5,5]C)(C[5]O[5]O)(H){2|C<4>}	O(C[5]N[5]O[5])	127.6010	0.000	1	127.6010	0.000	1	127.7020	0.008	3	127.7180	0.070	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:1:	3:	O[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]O[5]O)(H){1|C<3>,1|C<4>}	O(C[5]N[5]O[5])	127.7680	0.000	1	127.7680	0.000	1	127.7020	0.008	3	127.7180	0.070	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:1:	3:	O[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](O[5]C[5,6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]C)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](O[5]C[5,6])(N[5]C[5]H)(O){1|C<3>,2|C<4>}	N[5](C[5]C[5,6]C)(C[5]O[5]O)(H){2|C<4>}	O(C[5]N[5]O[5])	127.7370	0.000	1	127.7370	0.000	1	127.7020	0.008	3	127.7180	0.070	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:1:	3:	S[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](S[5]C[5,6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]S[5]O)(H)	O(C[5]N[5]S[5])	C[5](S[5]C[5,6])(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]S[5]O)(H){2|C<4>}	O(C[5]N[5]S[5])	127.7420	0.512	2	127.7420	0.262	2	127.7420	0.262	2	127.7180	0.070	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]O[5]O)(CCHH){1|C<3>,1|C<4>}	O(C[5]N[5]O[5])	127.5080	0.000	1	127.5080	0.000	1	127.5080	0.000	1	125.5283	2.956	3	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:4:	3:	S[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CCHH)	O(C[5]N[5]S[5])	C[5](S[5]C[5,5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|O<2>}	O(C[5]N[5]S[5])	124.6670	0.000	1	124.6670	0.000	1	124.5385	0.033	2	125.5283	2.956	3	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	3:3:4:	3:	S[5]-2:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](S[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CC[6a]HH)	O(C[5]N[5]S[5])	C[5](S[5]C[5,5])(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CC[6a]HH){2|C<4>}	O(C[5]N[5]S[5])	124.4100	0.000	1	124.4100	0.000	1	124.5385	0.033	2	125.5283	2.956	3	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	4:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5](C[5]C[5,5]CH)(C[5]O[5]O)(CH3){1|N<3>,1|O<2>}	O(C[5]N[5]O[5])	129.4375	0.243	2	129.4375	0.059	2	128.4920	1.356	6	128.4920	1.356	6	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	4:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]O[5]O)(CC[6a]HH){1|C<3>,1|C<4>}	O(C[5]N[5]O[5])	128.8530	0.000	1	128.8530	0.000	1	128.4920	1.356	6	128.4920	1.356	6	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	4:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]C)(O){1|N<3>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]O[5]O)(CH3){1|N<3>,1|O<2>}	O(C[5]N[5]O[5])	129.1060	0.000	1	129.1060	0.000	1	128.4920	1.356	6	128.4920	1.356	6	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	4:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]O[5]O)(CCCH)	O(C[5]N[5]O[5])	C[5](O[5]C[5,6])(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]O[5]O)(CCCH){2|C<4>}	O(C[5]N[5]O[5])	127.4590	0.000	1	127.4590	0.000	1	128.4920	1.356	6	128.4920	1.356	6	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	2:3:1:	4:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HN)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](O[5]C[5,6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5](C[5]C[5,6]HN)(C[5]O[5]O)(CC[6a]HH){1|C<4>,1|O<2>}	O(C[5]N[5]O[5])	126.6590	0.000	1	126.6590	0.000	1	128.4920	1.356	6	128.4920	1.356	6	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:2:1:	3:	N[5]-3:N[5]-2:O-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:	C[5](N[5]N[5]H)(N[5]C[5])(O)	N[5](C[5]N[5]O)(N[5]C[5])(H)	O(C[5]N[5]2)	C[5](N[5]N[5]H)(N[5]C[5])(O){1|N<3>}	N[5](C[5]N[5]O)(N[5]C[5])(H){1|N<3>}	O(C[5]N[5]2)	124.4660	1.133	5	124.4660	1.285	5	124.4660	1.285	5	124.4660	1.285	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:2:3:	3:	N[5]-3:N[5]-2:O-1:	C[5]-3:N[5]-2:N-3:	C[5]-3:	C[5](N[5]N[5]N)(N[5]N[5])(O)	N[5](C[5]N[5]O)(N[5]N[5])(NHH)	O(C[5]N[5]2)	C[5](N[5]N[5]N)(N[5]N[5])(O)	N[5](C[5]N[5]O)(N[5]N[5])(NHH)	O(C[5]N[5]2)	125.2443	0.492	6	125.2443	0.242	6	125.2443	0.242	6	125.5734	0.960	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:2:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-2:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]O[5]O)(C[5]C[5])(CC[6]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]O[5]O)(C[5]C[5])(CC[6]H)	O(C[5]N[5]O[5])	127.5480	0.000	1	127.5480	0.000	1	127.5480	0.000	1	125.5734	0.960	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:1:	3:	N[5]-3:N[5]-2:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6a]H)(N[5]C[5,6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6a]H)(N[5]C[5,6a])(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]N[5]2)	126.0660	0.000	1	126.0660	0.000	1	126.0660	0.000	1	125.4411	0.685	17	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:1:	3:	N[5]-3:N[5]-2:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]N[5]H)(N[5]N[5])(O)	N[5](N[5]N[5]Sr)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]N[5]H)(N[5]N[5])(O){2|Sr<9>}	N[5](N[5]N[5]Sr)(C[5]N[5]O)(H){1|Sr<9>}	O(C[5]N[5]2)	125.4830	0.000	1	125.4830	0.000	1	125.4830	0.000	1	125.4411	0.685	17	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]O[5]O)(H){2|C<4>}	O(C[5]N[5]O[5])	126.6860	0.000	1	126.6860	0.000	1	126.6860	0.000	1	125.4411	0.685	17	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:1:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(H)	O(C[5]N[5]S[5])	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<3>}	O(C[5]N[5]S[5])	125.4907	0.667	12	125.3045	0.673	14	125.3045	0.673	14	125.4411	0.685	17	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:1:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(H)	O(C[5]N[5]S[5])	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<4>,1|H<1>}	O(C[5]N[5]S[5])	124.1875	0.972	2	125.3045	0.673	14	125.3045	0.673	14	125.4411	0.685	17	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:2:	3:	N[5]-3:N[5]-2:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]N)(N[5]N[5])(O)	N[5](C[5]N[5]H)(C[5]N[5]O)(NN)	O(C[5]N[5]2)	C[5](N[5]C[5]N)(N[5]N[5])(O){1|H<1>}	N[5](C[5]N[5]H)(C[5]N[5]O)(NN)	O(C[5]N[5]2)	122.9800	0.564	2	122.9800	0.318	2	122.9800	0.318	2	122.9800	0.318	2	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:N[5]-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6a]C)(N[5]C[5,6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	O(C[5]N[5]2)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a])(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,2|C<3>}	O(C[5]N[5]2)	125.0410	0.000	1	125.0410	0.000	1	125.0410	0.000	1	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:N[5]-2:O-1:	C[5,6a]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6])(N[5]C[5,6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]2)	O(C[5]N[5]2)	C[5](N[5]C[5,6a]C[6])(N[5]C[5,6a])(O){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(C[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5]2)	126.5310	0.000	1	126.5310	0.000	1	126.5310	0.000	1	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|C<4>}	N[5](C[5]C[5]C)(C[5]O[5]O)(CC[6a]O){2|C<4>}	O(C[5]N[5]O[5])	127.7190	0.000	1	127.7190	0.000	1	127.7190	0.000	1	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(C[6]C[6]2)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){2|C<4>,3|C<3>}	N[5](C[5]C[5]C)(C[5]O[5]O)(C[6]C[6]2){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	128.2130	0.000	1	128.2130	0.000	1	128.2130	0.000	1	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.2890	0.000	1	127.4473	0.019	3	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O){1|H<1>,2|C<3>,3|C<4>}	O(C[5]N[5]O[5])	127.5050	0.000	1	127.4473	0.019	3	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]O[5]O){2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	127.5480	0.000	1	127.4473	0.019	3	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.8920	0.292	3	127.9345	0.344	8	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	127.4940	1.150	2	127.9345	0.344	8	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	128.1070	0.156	2	127.9345	0.344	8	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	128.5980	0.000	1	127.9345	0.344	8	127.8016	0.297	11	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5]N)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(NCH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]N)(S[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(NCH){2|H<1>}	O(C[5]N[5]S[5])	124.5640	0.000	1	124.5640	0.000	1	124.5640	0.000	1	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O)	O(C[5]N[5]S[5])	C[5](N[5]C[6a]C[5])(S[5]C[5])(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5]S[5])	125.3150	0.000	1	125.5170	0.082	2	125.5170	0.082	2	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(S[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O)	O(C[5]N[5]S[5])	C[5](N[5]C[6a]C[5])(S[5]C[5])(O){1|O<1>,1|S<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O){1|S<4>,2|H<1>,3|C<3>}	O(C[5]N[5]S[5])	125.7190	0.000	1	125.5170	0.082	2	125.5170	0.082	2	127.1622	1.531	18	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:N[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5])(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){2|C<4>}	O(C[5]N[5]2)	123.8030	0.025	4	123.8030	0.001	4	123.3380	1.082	5	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:N[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]N[5])(O)	N[5](C[5]N[5]O)2(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]N[5])(O){1|C<4>,1|O<1>}	N[5](C[5]N[5]O)2(CH3){1|C<4>}	O(C[5]N[5]2)	121.4780	0.000	1	121.4780	0.000	1	123.3380	1.082	5	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH){1|C<3>}	O(C[5]N[5]O[5])	128.2480	0.000	1	128.2480	0.000	1	128.0521	2.054	8	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	126.7310	0.167	2	128.0241	2.389	7	128.0521	2.054	8	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	O(C[5]N[5]O[5])	129.0627	1.181	4	128.0241	2.389	7	128.0521	2.054	8	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH){2|C<4>}	O(C[5]N[5]O[5])	126.4560	0.000	1	128.0241	2.389	7	128.0521	2.054	8	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(C[5]N[5]O[5])	126.9170	0.000	1	127.4450	0.558	2	127.3415	1.157	4	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|H<1>,2|C<4>}	N[5](C[5]C[5]C)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	127.9730	0.000	1	127.4450	0.558	2	127.3415	1.157	4	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>}	O(C[5]N[5]O[5])	127.2380	1.694	2	127.2380	2.870	2	127.3415	1.157	4	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<3>}	O(C[5]N[5]S[5])	125.1800	0.464	3	124.6123	0.583	7	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|H<1>}	O(C[5]N[5]S[5])	123.9120	0.824	2	124.6123	0.583	7	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){2|H<1>}	O(C[5]N[5]S[5])	124.4610	0.628	2	124.6123	0.583	7	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]CH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]CH){1|C<3>}	O(C[5]N[5]S[5])	125.7210	0.000	1	125.7210	0.000	1	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH){1|C<3>}	O(C[5]N[5]S[5])	124.7320	0.000	1	124.7910	0.007	2	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH){2|H<1>}	O(C[5]N[5]S[5])	124.8500	0.000	1	124.7910	0.007	2	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<3>}	O(C[5]N[5]S[5])	124.8990	0.000	1	125.0290	0.409	5	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<4>,1|H<1>}	O(C[5]N[5]S[5])	125.0615	0.734	4	125.0290	0.409	5	124.8489	0.462	15	125.7252	3.949	32	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5,6a]C[5])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){2|C<3>,4|H<1>}	N[5](C[5]C[5,6a]C[5])(C[5]C[5]HH)(C[5]O[5]O){1|N<2>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	127.9195	0.688	2	127.9195	0.473	2	127.9195	0.473	2	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(O[5]C[5])(O)	N[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5a]C[5])(O[5]C[5])(O){2|C<3>,4|H<1>}	N[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HH)(C[5]O[5]O){1|N<3>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	128.3565	0.063	2	128.3565	0.004	2	128.0879	0.253	9	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(O[5]C[5])(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5a]C[5])(O[5]C[5])(O){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(C[5]N[5]O[5])	128.3460	0.573	2	128.3460	0.328	2	128.0879	0.253	9	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(O[5]C[5])(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5a]C[5])(O[5]C[5])(O){1|C<3>,1|N<3>,4|H<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	O(C[5]N[5]O[5])	127.9283	0.550	3	127.9283	0.303	3	128.0879	0.253	9	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(O[5]C[5])(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5a]C[5])(O[5]C[5])(O){1|N<2>,2|C<3>,3|H<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.2680	0.000	1	127.2680	0.000	1	128.0879	0.253	9	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(O[5]C[5])(O)	N[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5a]C[5])(O[5]C[5])(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5a]C[5a]O[5a])(C[5]C[6a]C[5]H)(C[5]O[5]O){2|H<1>,5|C<3>}	O(C[5]N[5]O[5])	128.3330	0.000	1	128.3330	0.000	1	128.0879	0.253	9	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6,6]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6,6]C[5])(O[5]C[5])(O)	N[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6,6]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,3|H<1>}	N[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]CH)(C[5]O[5]O){3|C<4>,4|H<1>}	O(C[5]N[5]O[5])	128.6196	0.601	5	128.6196	0.361	5	128.6943	0.322	6	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6,6]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6,6]C[5])(O[5]C[5])(O)	N[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6,6]C[5])(O[5]C[5])(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[6,6]C[3x6]C[6,6])(C[5]C[5]HH)(C[5]O[5]O){3|C<4>,4|H<1>}	O(C[5]N[5]O[5])	129.0680	0.000	1	129.0680	0.000	1	128.6943	0.322	6	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[6]O[6])(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[5](C[6]C[6]O[6])(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	128.3740	0.000	1	128.3740	0.000	1	128.1665	0.086	2	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[6]O[6])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<3>,1|O<2>,4|H<1>}	N[5](C[6]C[6]O[6])(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	127.9590	0.000	1	127.9590	0.000	1	128.1665	0.086	2	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]B[5])(O)	N[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]B[5])(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]O[5]O){1|C<4>,4|C<3>}	O(C[5]N[5]O[5])	128.4890	0.000	1	128.4890	0.000	1	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(C[5]O[5]O){2|H<1>,4|C<3>}	O(C[5]N[5]O[5])	127.5430	0.000	1	127.5430	0.000	1	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.0260	0.000	1	128.0260	0.000	1	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]O){2|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.4970	0.346	2	128.5690	0.344	4	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]O[5]O){3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.6410	0.945	2	128.5690	0.344	4	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.7214	0.425	16	128.7218	0.204	18	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O){1|N<2>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	128.1060	0.000	1	128.7218	0.204	18	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]O){2|C<3>,4|H<1>}	O(C[5]N[5]O[5])	129.3450	0.000	1	128.7218	0.204	18	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<1>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]O){1|C<1>,2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	129.1460	0.000	1	129.1460	0.000	1	128.6336	0.260	26	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(S[5]C[5])(O)	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]2)(S[5]C[5])(O){1|N<3>,1|S<2>,4|H<1>}	N[5](C[5]N[5]S[5])(C[5]C[5]HH)(C[5]S[5]O){2|C<4>,3|H<1>}	O(C[5]N[5]S[5])	123.5550	0.000	1	123.5550	0.000	1	123.5550	0.000	1	128.3730	0.834	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[3x5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[3x5]H)(O[5]C[3x5])(O)	N[5](C[3x5]C[3x5]C[5]O[5])(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[3x5]H)(O[5]C[3x5])(O){1|C<3>,1|O<2>,2|C<4>}	N[5](C[3x5]C[3x5]C[5]O[5])(C[5]O[5]O)(H){1|Si<4>,1|C<3>,3|C<4>}	O(C[5]N[5]O[5])	128.4575	0.016	2	128.4575	0.000	2	128.4575	0.000	2	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(O[5]C[5])(O)	N[5](C[5,5]C[5,5,6]C[5]2)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]H)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5,6]C[5]2)(C[5]O[5]O)(H){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	O(C[5]N[5]O[5])	128.9320	0.000	1	128.9320	0.000	1	128.3184	0.247	7	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(O[5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]H)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.4810	0.000	1	128.2033	0.411	3	128.3184	0.247	7	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(O[5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]H)(O[5]C[5])(O){2|C<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H){2|H<1>,4|C<3>}	O(C[5]N[5]O[5])	128.5645	0.196	2	128.2033	0.411	3	128.3184	0.247	7	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(O[5]C[5])(O)	N[5](C[5,5]C[5]2N[5])(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]H)(O[5]C[5])(O){1|H<1>,1|N<3>,2|C<4>}	N[5](C[5,5]C[5]2N[5])(C[5]O[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5]O[5])	128.4085	0.173	2	128.4085	0.030	2	128.3184	0.247	7	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(O[5]C[5])(O)	N[5](C[5,5]C[5]3)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]H)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5,5]C[5]3)(C[5]O[5]O)(H){1|N<3>,1|O<2>,2|H<1>,4|C<4>}	O(C[5]N[5]O[5])	127.8700	0.000	1	127.8700	0.000	1	128.3184	0.247	7	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,6,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6,6]H)(O[5]C[5])(O)	N[5](C[5,6,6]C[4,6,6]C[6,6]C[5])(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6,6]H)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5,6,6]C[4,6,6]C[6,6]C[5])(C[5]O[5]O)(H){3|C<4>,5|H<1>}	O(C[5]N[5]O[5])	128.6760	0.041	2	128.6760	0.002	2	128.6760	0.002	2	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H){2|C<4>,3|H<1>}	O(C[5]N[5]O[5])	129.1815	0.129	2	129.1815	0.017	2	129.1815	0.017	2	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(H){2|H<1>,3|C<4>}	O(C[5]N[5]O[5])	128.9330	0.000	1	128.9330	0.000	1	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]2H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]O[5]O)(H){1|C<4>,1|O<2>,3|H<1>}	O(C[5]N[5]O[5])	129.0677	1.605	4	129.0677	2.578	4	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.6150	0.349	2	128.6150	0.122	2	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	129.6493	0.928	3	129.4493	1.016	40	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	129.7665	0.203	2	129.4493	1.016	40	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.9320	0.188	2	129.4493	1.016	40	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|O<1>}	O(C[5]N[5]O[5])	130.9954	0.703	8	129.4493	1.016	40	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.6696	0.430	14	129.4493	1.016	40	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	129.2991	0.568	11	129.4493	1.016	40	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]C[6]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]C[6]H)(C[5]O[5]O)(H){1|C<3>,1|H<1>,3|C<4>}	O(C[5]N[5]O[5])	129.2840	0.110	2	129.2840	0.012	2	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(H){1|C<3>}	O(C[5]N[5]O[5])	130.6320	0.000	1	129.3803	0.342	7	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(H){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	129.2294	0.178	5	129.3803	0.342	7	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.8830	0.000	1	129.3803	0.342	7	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5]N[5]O[5])	127.9270	0.000	1	129.2947	1.021	6	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|H<1>,3|C<3>}	O(C[5]N[5]O[5])	129.5682	0.846	5	129.2947	1.021	6	129.3614	0.929	62	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(H)	O(C[5]N[5]S[5])	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(H){1|O<1>}	O(C[5]N[5]S[5])	127.8330	0.663	4	127.8330	0.439	4	127.5888	0.420	6	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(S[5]C[5])(O)	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H)	O(C[5]N[5]S[5])	C[5](N[5]C[5]H)(S[5]C[5])(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]S[5]O)(H){1|O<1>,2|C<3>}	O(C[5]N[5]S[5])	127.1005	0.264	2	127.1005	0.070	2	127.5888	0.420	6	129.0963	1.046	81	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:N[5]-2:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]N)(N[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC)	O(C[5]N[5]2)	C[5](N[5]C[5]N)(N[5]C[5])(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC){1|O<1>}	O(C[5]N[5]2)	123.3160	0.000	1	123.3160	0.000	1	123.3160	0.000	1	127.5664	3.112	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-2:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC){2|H<1>}	O(C[5]N[5]O[5])	127.3765	0.231	2	127.3765	0.053	2	127.4937	0.068	3	127.5664	3.112	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-2:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	127.7280	0.000	1	127.7280	0.000	1	127.4937	0.068	3	127.5664	3.112	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]N)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(NC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]N)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(NC){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	128.1347	0.435	4	128.1347	0.189	4	128.1347	0.189	4	127.5664	3.112	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-2:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC){2|C<3>}	O(C[5]N[5]O[5])	129.7620	0.000	1	129.7620	0.000	1	129.7620	0.000	1	127.5664	3.112	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCO){1|C<4>,2|H<1>,2|O<2>}	O(C[5]N[5]O[5])	129.0410	0.000	1	129.0410	0.000	1	129.0763	0.198	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(CCO){1|H<1>,2|C<4>}	O(C[5]N[5]O[5])	128.6500	0.000	1	128.6500	0.000	1	129.0763	0.198	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(CC[5,6]O){1|C<4>,1|H<1>,2|C<3>}	O(C[5]N[5]O[5])	129.5380	0.000	1	129.5380	0.000	1	129.0763	0.198	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(NCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(NCH){2|C<4>,3|H<1>}	O(C[5]N[5]O[5])	127.9630	0.000	1	127.9630	0.000	1	128.2663	1.521	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]C)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]C){2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.2130	0.000	1	127.2130	0.000	1	128.2663	1.521	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NHH){1|C<4>,1|O<2>,3|H<1>}	O(C[5]N[5]O[5])	129.6230	0.000	1	129.6230	0.000	1	128.2663	1.521	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-3:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]O[5]O)(SCN){1|C<4>,1|H<1>,2|C<3>}	O(C[5]N[5]O[5])	127.4230	0.000	1	127.4230	0.000	1	127.4230	0.000	1	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C[6a])(O[5]C[5])(O){1|O<2>,2|C<3>,3|C<4>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]O[5]O){1|N<2>,2|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5]O[5])	126.8020	0.000	1	126.8020	0.000	1	127.4875	0.940	2	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(O[5]C[5])(O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C[6a])(O[5]C[5])(O){2|C<3>,4|C<4>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]O[5]O){2|C<4>,5|C<3>,5|H<1>}	O(C[5]N[5]O[5])	128.1730	0.000	1	128.1730	0.000	1	127.4875	0.940	2	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	O(C[5]N[5]O[5])	128.3030	0.000	1	128.4315	0.033	2	128.4315	0.033	2	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	128.5600	0.000	1	128.4315	0.033	2	128.4315	0.033	2	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C[6a])(O[5]C[5,6])(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]O[5]O){2|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	128.8030	0.000	1	128.8030	0.000	1	128.8030	0.000	1	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCC){2|H<1>}	O(C[5]N[5]O[5])	127.8020	0.000	1	127.8020	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCH){2|H<1>}	O(C[5]N[5]O[5])	127.4595	0.276	2	127.4595	0.076	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCN)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCN){2|H<1>}	O(C[5]N[5]O[5])	128.9830	0.000	1	128.9830	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCO){2|H<1>}	O(C[5]N[5]O[5])	128.0450	0.000	1	128.0450	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCC){2|H<1>}	O(C[5]N[5]O[5])	129.4130	0.000	1	129.4130	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	O(C[5]N[5]O[5])	128.0150	0.751	2	128.0150	0.564	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	128.9250	0.822	11	128.7380	0.319	77	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	128.6440	0.000	1	128.7380	0.319	77	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<3>}	O(C[5]N[5]O[5])	129.0076	0.730	5	128.7380	0.319	77	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(C[5]N[5]O[5])	128.7778	0.491	48	128.7380	0.319	77	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|C<4>}	O(C[5]N[5]O[5])	128.3310	0.292	11	128.7380	0.319	77	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	127.9970	0.000	1	128.7380	0.319	77	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[3]O){2|H<1>}	O(C[5]N[5]O[5])	129.0095	0.076	2	129.0095	0.006	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4,6]O){2|H<1>}	O(C[5]N[5]O[5])	126.8848	1.310	6	126.8848	1.717	6	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[4]O){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	128.8130	0.000	1	128.8130	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|H<1>}	O(C[5]N[5]O[5])	128.9060	0.219	2	128.9720	0.037	3	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5,6]O){2|C<4>}	O(C[5]N[5]O[5])	129.1040	0.000	1	128.9720	0.037	3	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(C[5]N[5]O[5])	128.6800	0.122	4	128.6800	0.015	4	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){2|H<1>}	O(C[5]N[5]O[5])	127.1440	0.000	1	127.1440	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<3>}	O(C[5]N[5]O[5])	129.1540	0.000	1	129.1029	0.126	7	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){1|H<1>}	O(C[5]N[5]O[5])	128.9770	0.000	1	129.1029	0.126	7	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(C[5]N[5]O[5])	129.0910	0.492	4	129.1029	0.126	7	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]O){2|C<4>}	O(C[5]N[5]O[5])	129.2250	0.000	1	129.1029	0.126	7	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	O(C[5]N[5]O[5])	129.2510	0.623	3	128.9682	0.344	5	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]O){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	128.5440	0.000	2	128.9682	0.344	5	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CNO){2|H<1>}	O(C[5]N[5]O[5])	128.5430	0.000	1	128.5430	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	O(C[5]N[5]O[5])	127.9970	0.000	1	127.9970	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(COO){2|H<1>}	O(C[5]N[5]O[5])	129.3630	0.000	1	129.3630	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|O<2>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC){1|C<4>,1|O<2>}	O(C[5]N[5]O[5])	127.4375	0.491	4	127.4375	0.241	4	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCC){2|H<1>}	O(C[5]N[5]O[5])	127.8790	0.000	1	127.8790	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCF){2|H<1>}	O(C[5]N[5]O[5])	128.8650	0.000	1	128.8650	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCH){2|H<1>}	O(C[5]N[5]O[5])	127.8793	0.682	9	127.8793	0.465	9	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCI)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCI){2|H<1>}	O(C[5]N[5]O[5])	127.9865	0.159	2	127.9865	0.025	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCN)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCN){2|H<1>}	O(C[5]N[5]O[5])	128.5030	0.000	1	128.5030	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(C[5]N[5]O[5])	128.6836	0.676	23	128.6836	0.456	23	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[3]O){2|H<1>}	O(C[5]N[5]O[5])	127.6740	0.000	1	127.6740	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[4]H){2|H<1>}	O(C[5]N[5]O[5])	127.5300	0.245	2	127.5300	0.060	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]H){2|H<1>}	O(C[5]N[5]O[5])	128.7875	0.176	2	128.7875	0.031	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5]O){2|H<1>}	O(C[5]N[5]O[5])	128.3273	0.197	3	128.3273	0.039	3	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]O){2|H<1>}	O(C[5]N[5]O[5])	127.4960	0.000	1	127.4960	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	O(C[5]N[5]O[5])	127.8248	0.450	5	127.8248	0.203	5	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){2|H<1>}	O(C[5]N[5]O[5])	129.0109	0.785	7	129.0109	0.616	7	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]C){2|H<1>}	O(C[5]N[5]O[5])	128.6720	0.000	1	128.6720	0.000	1	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]O){2|H<1>}	O(C[5]N[5]O[5])	128.4146	0.333	5	128.4146	0.111	5	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CGeC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CGeC){2|H<1>}	O(C[5]N[5]O[5])	128.4260	0.350	3	128.4260	0.123	3	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCH){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	127.1240	0.399	4	127.1240	0.159	4	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|C<4>}	O(C[5]N[5]O[5])	128.9720	0.556	3	128.2981	0.692	14	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCO){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	128.1144	0.815	11	128.2981	0.692	14	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[3]O){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	128.4779	0.311	10	128.4779	0.097	10	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[5]O){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	128.0785	0.013	2	128.0785	0.000	2	128.4754	0.574	218	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]C[5]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]2)(C[5]O[5]O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	127.7300	0.000	1	127.7300	0.000	1	128.2204	0.097	5	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]O[5]O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.3630	0.000	1	128.4103	0.016	3	128.2204	0.097	5	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]O[5]O){1|C<4>,2|H<1>,4|C<3>}	O(C[5]N[5]O[5])	128.5520	0.000	1	128.4103	0.016	3	128.2204	0.097	5	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]2)(C[5]O[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.3160	0.000	1	128.4103	0.016	3	128.2204	0.097	5	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2)(C[5]O[5]O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	O(C[5]N[5]O[5])	128.1410	0.000	1	128.1410	0.000	1	128.2204	0.097	5	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2){2|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5]O[5])	129.5250	0.000	1	128.8660	0.869	2	128.8660	0.869	2	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(C[6]C[6]2){1|Br<1>,1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.2070	0.000	1	128.8660	0.869	2	128.8660	0.869	2	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5]N)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(NC[6]C)	O(C[5]N[5]O[5])	C[5](N[5]C[5]N)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(NC[6]C){2|H<1>}	O(C[5]N[5]O[5])	127.1310	0.000	1	127.1310	0.000	1	127.1310	0.000	1	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-3:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCN){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	127.5580	0.000	1	127.5580	0.000	1	126.7617	1.469	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-3:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SCO){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	127.3600	0.000	1	127.3600	0.000	1	126.7617	1.469	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-3:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(SCO){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	125.3670	0.000	1	125.3670	0.000	1	126.7617	1.469	3	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5,6])(O)	N[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5,6])(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]O[5]O){1|O<2>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	130.1760	0.000	1	130.1760	0.000	1	128.8822	1.658	6	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[5]C[3,3]C[5]2)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[3,3]C[5]2)(C[6a]C[6a]2)(C[5]O[5]O){1|C<2>,1|C<4>,1|H<2>,1|O<2>,3|C<3>,5|H<1>}	O(C[5]N[5]O[5])	127.8580	0.000	1	127.8580	0.000	1	128.8822	1.658	6	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[5]C[5]FeC)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|Fe<7>,2|C<3>,2|C<4>}	N[5](C[5]C[5]FeC)(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	127.5470	0.000	1	127.5470	0.000	1	128.8822	1.658	6	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]O[5]O){4|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.2480	0.000	1	128.2480	0.000	1	128.8822	1.658	6	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]C[5])(O){1|C<4>,1|O<2>,4|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,2|H<1>,5|C<3>}	O(C[5]N[5]O[5])	128.7480	0.000	1	128.7480	0.000	1	128.8822	1.658	6	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(O[5]N[5])(O)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[6a]C[5])(O[5]N[5])(O){1|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]O[5]O){2|H<1>,5|C<3>}	O(C[5]N[5]O[5])	130.7160	0.000	1	130.7160	0.000	1	128.8822	1.658	6	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	O(C[5]N[5]S[5])	126.4110	0.000	1	126.4110	0.000	1	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CNO){1|C<3>,1|H<1>}	O(C[5]N[5]S[5])	126.9170	0.000	1	126.9170	0.000	1	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(COO){2|H<1>}	O(C[5]N[5]S[5])	127.1850	0.000	1	127.1850	0.000	1	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5,6]O){2|H<1>}	O(C[5]N[5]S[5])	126.4730	0.000	1	126.4730	0.000	1	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[5a]O){2|H<1>}	O(C[5]N[5]S[5])	126.6520	0.163	2	126.6520	0.026	2	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	O(C[5]N[5]S[5])	126.4727	0.266	3	126.4727	0.071	3	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CNO){2|H<1>}	O(C[5]N[5]S[5])	126.0870	0.167	4	126.0870	0.028	4	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(COS){2|H<1>}	O(C[5]N[5]S[5])	124.3160	0.000	1	124.3160	0.000	1	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]S[5]O)(CC[5,6]O){2|C<3>,2|H<1>}	O(C[5]N[5]S[5])	125.4040	0.000	1	125.4040	0.000	1	126.2517	0.477	15	128.3246	0.892	262	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:N[5]-2:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5])(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5])(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]N[5]2)	125.3080	0.000	1	125.3080	0.000	1	125.3080	0.000	1	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:N[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]N[5])(O)	N[5](C[5]C[6a]N[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]N[5])(O){1|H<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]N[5]O)(CH3){3|C<3>}	O(C[5]N[5]2)	123.6440	0.000	1	123.6440	0.000	1	123.6440	0.000	1	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[3,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[3,5]C)(O[5]C[5])(O)	N[5](C[3,5]C[3]2C[5])(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[3,5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[3,5]C[3]2C[5])(C[5]O[5]O)(CC[6a]HH){1|C<3>,5|H<1>}	O(C[5]N[5]O[5])	127.7780	0.000	1	127.7780	0.000	1	127.7780	0.000	1	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CC[6a]HH){1|C<4>,1|O<2>,3|H<1>}	O(C[5]N[5]O[5])	128.5280	0.000	1	128.5280	0.000	1	128.0360	0.484	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(O[5]C[5])(O)	N[5](C[5,5]C[5]3)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C)(O[5]C[5])(O){4|C<4>}	N[5](C[5,5]C[5]3)(C[5]O[5]O)(CC[6a]HH){2|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.5440	0.000	1	127.5440	0.000	1	128.0360	0.484	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|Br<1>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.9333	0.212	4	127.5078	0.277	8	127.5078	0.277	8	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.4710	0.000	1	127.5078	0.277	8	127.5078	0.277	8	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|N<2>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	126.8060	0.000	1	127.5078	0.277	8	127.5078	0.277	8	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){1|O<2>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	126.7760	0.000	1	127.5078	0.277	8	127.5078	0.277	8	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.2760	0.000	1	127.5078	0.277	8	127.5078	0.277	8	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]2H)(C[5]O[5]O)(CC[6a]CH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]2H)(C[5]O[5]O)(CC[6a]CH){1|H<1>,1|O<2>,3|C<4>}	O(C[5]N[5]O[5])	127.5900	0.000	1	127.5900	0.000	1	127.4900	0.020	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[4]C[6])(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){1|H<1>,3|C<4>}	N[5](C[5,6]C[5,6]C[4]C[6])(C[5]O[5]O)(CC[6a]HH){1|N<3>,3|C<4>,4|H<1>}	O(C[5]N[5]O[5])	127.3900	0.000	1	127.3900	0.000	1	127.4900	0.020	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,6]S)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]S)(O[5]C[5,6])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]N[5]O[5])	128.0900	0.000	1	127.6880	0.323	2	127.6880	0.323	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,6]S)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]S)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|N<3>,3|H<1>}	O(C[5]N[5]O[5])	127.2860	0.000	1	127.6880	0.323	2	127.6880	0.323	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(CC[6a]HH){2|H<1>,3|C<4>}	O(C[5]N[5]O[5])	126.9280	0.000	1	126.9280	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CCHH){1|C<3>}	O(C[5]N[5]O[5])	129.8870	0.000	1	129.8870	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	O(C[5]N[5]O[5])	129.9180	0.000	1	129.9180	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(CHHP)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(CHHP){2|H<1>}	O(C[5]N[5]O[5])	127.7110	0.000	1	127.7110	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH){2|C<4>}	O(C[5]N[5]O[5])	127.5530	0.000	1	127.5530	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCHS)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCHS){2|H<1>}	O(C[5]N[5]O[5])	128.9390	0.000	1	128.9390	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]CH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]CH){2|H<1>}	O(C[5]N[5]O[5])	128.2557	0.270	3	128.2557	0.073	3	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH){2|H<1>}	O(C[5]N[5]O[5])	127.5903	0.515	3	127.9890	0.484	5	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	128.5870	0.464	2	127.9890	0.484	5	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3){2|H<1>}	O(C[5]N[5]O[5])	128.8720	0.000	1	128.5803	0.287	11	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3){1|O<1>}	O(C[5]N[5]O[5])	129.1800	0.000	1	128.5803	0.287	11	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3){2|C<3>}	O(C[5]N[5]O[5])	128.5369	0.549	8	128.5803	0.287	11	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3){2|H<1>}	O(C[5]N[5]O[5])	128.0360	0.000	1	128.5803	0.287	11	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|O<2>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH){1|C<4>,1|O<2>}	O(C[5]N[5]O[5])	127.2843	0.468	4	127.2843	0.219	4	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CB[5]CH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CB[5]CH){2|H<1>}	O(C[5]N[5]O[5])	126.4680	0.000	1	126.4680	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){3|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|H<1>}	O(C[5]N[5]O[5])	130.9290	0.000	2	128.3566	0.682	32	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH){2|H<1>}	O(C[5]N[5]O[5])	128.1851	0.492	30	128.3566	0.682	32	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]HH){2|H<1>}	O(C[5]N[5]O[5])	127.7575	1.244	2	127.7575	1.547	2	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH){2|H<1>}	O(C[5]N[5]O[5])	128.0970	0.000	1	128.0970	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	O(C[5]N[5]O[5])	129.6489	0.976	8	129.3014	1.281	10	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	128.0510	0.000	1	129.3014	1.281	10	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){2|H<1>}	O(C[5]N[5]O[5])	127.7720	0.000	1	129.3014	1.281	10	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CH3){1|C<3>}	O(C[5]N[5]O[5])	130.2860	0.000	1	130.2860	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5a]C[5]H)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5a]C[5]H)(C[5]O[5]O)(CC[6a]HH){1|N<2>,1|N<3>,2|H<1>}	O(C[5]N[5]O[5])	127.6140	0.000	1	127.6140	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	128.0890	0.000	1	128.3485	1.314	6	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){3|C<3>}	O(C[5]N[5]O[5])	130.3070	0.000	1	128.3485	1.314	6	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHH){1|H<1>,3|C<3>}	O(C[5]N[5]O[5])	127.9237	0.805	4	128.3485	1.314	6	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO){1|H<1>,3|C<3>}	O(C[5]N[5]O[5])	128.7210	0.000	1	128.7210	0.000	1	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	128.2490	0.000	1	129.2633	0.776	3	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CC[6a]HH){3|C<3>}	O(C[5]N[5]O[5])	129.7705	0.088	2	129.2633	0.776	3	128.4388	0.949	87	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:P-4:	C[5]-3:	C[5](N[5]C[5]P)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(PC[6a]CO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]P)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(PC[6a]CO){2|C<4>}	O(C[5]N[5]O[5])	128.2750	0.262	2	128.2750	0.068	2	128.2750	0.068	2	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(C[5]N[5]O[5])	126.4690	0.000	1	126.4690	0.000	1	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	127.3945	0.046	2	127.6077	0.309	15	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(C[5]N[5]O[5])	127.6100	0.609	10	127.6077	0.309	15	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	127.7420	0.649	3	127.6077	0.309	15	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SNOO){2|H<1>}	O(C[5]N[5]O[5])	128.5110	0.000	1	128.5110	0.000	1	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SO3){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	127.1380	0.000	1	127.1380	0.000	1	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){1|C<3>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(C[5]N[5]O[5])	128.2330	0.000	1	128.2330	0.000	1	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a]OO){2|C<4>}	O(C[5]N[5]O[5])	126.9620	0.000	1	126.9620	0.000	1	127.5714	0.392	20	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[6a]HH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[6a]HH){2|H<1>}	O(C[5]N[5]S[5])	127.1080	0.000	1	127.1080	0.000	1	126.5895	0.158	4	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]C[6]H)(C[5]S[5]O)(CC[6a]HH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]S[5]O)(CC[6a]HH){1|C<4>,2|H<1>,2|O<2>}	O(C[5]N[5]S[5])	126.2780	0.000	2	126.2780	0.000	2	126.5895	0.158	4	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CCCH)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CCCH){2|H<1>}	O(C[5]N[5]S[5])	126.6940	0.000	1	126.6940	0.000	1	126.5895	0.158	4	128.0902	1.153	130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[5]CH)(C[5]O[5]O){1|O<1>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	128.4005	0.547	2	128.4005	0.299	2	128.4177	0.155	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	127.9680	0.000	1	128.4263	0.159	4	128.4177	0.155	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.7600	0.000	2	128.4263	0.159	4	128.4177	0.155	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.2170	0.000	1	128.4263	0.159	4	128.4177	0.155	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3]C[5])(O[5]C[5])(O)	N[5](C[3]C[3,3]C[3]C)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3]C[5])(O[5]C[5])(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[3]C[3,3]C[3]C)(C[5]C[6a]C[5]H)(C[5]O[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5]O[5])	128.8180	0.000	1	128.8180	0.000	1	128.6819	0.176	7	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3]C[5])(O[5]C[5])(O)	N[5](C[3]C[3,3]C[3]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[3]C[3,3]C[3]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5]O[5])	128.7780	0.500	4	128.7780	0.250	4	128.6819	0.176	7	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3]C[5])(O[5]C[5])(O)	N[5](C[3]C[3]2C)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[3]C[3]2C)(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.1820	0.000	1	128.1820	0.000	1	128.6819	0.176	7	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3]C[5])(O[5]C[5])(O)	N[5](C[3]C[3]2H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3]C[5])(O[5]C[5])(O){3|C<4>,4|H<1>}	N[5](C[3]C[3]2H)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,5|H<1>}	O(C[5]N[5]O[5])	128.6610	0.000	1	128.6610	0.000	1	128.6819	0.176	7	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[4]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(O[5]C[5])(O)	N[5](C[4]C[4]2H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[4]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[4]C[4]2H)(C[5]C[5]CH)(C[5]O[5]O){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(C[5]N[5]O[5])	128.0690	0.000	1	128.0690	0.000	1	128.0690	0.000	1	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5,6]C[5])(O[5]C[5])(O)	N[5](C[5,5,6]C[5,6]2O[5,5])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5,6]C[5])(O[5]C[5])(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5,5,6]C[5,6]2O[5,5])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5]O[5])	127.6370	0.000	1	127.6370	0.000	1	127.6370	0.000	1	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[3]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3]C[5])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[3]C[3]2H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[3]C[3]2H)(C[5]O[5]O){4|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.0880	0.000	1	128.0880	0.000	1	128.0880	0.000	1	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[4]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[4]C[5])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.8500	0.000	1	129.0620	0.090	2	129.0620	0.090	2	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[4]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[4]C[5])(O[5]C[5])(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[4]C[4]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	129.2740	0.000	1	129.0620	0.090	2	129.0620	0.090	2	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){3|C<4>,4|H<1>}	N[5](C[5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O){1|O<2>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	127.2480	0.000	1	127.2480	0.000	1	127.7330	0.207	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){2|C<3>,5|H<1>}	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5]O[5])	128.0120	0.211	2	128.0120	0.044	2	127.7330	0.207	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2C)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2C)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.0235	0.028	2	128.0235	0.001	2	127.7330	0.207	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O[5]H)(C[5]O[5]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]O[5])	127.0790	0.000	1	127.0790	0.000	1	127.7330	0.207	6	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){3|C<4>,4|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]O[5]O){1|N<3>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	127.0745	1.227	2	127.4010	1.072	3	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){3|C<4>,4|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]CH)(C[5]O[5]O){2|C<4>,2|O<2>,4|H<1>}	O(C[5]N[5]O[5])	128.0540	0.000	1	127.4010	1.072	3	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]C[6]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){3|C<4>,4|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]C[6]H)(C[5]O[5]O){1|N<3>,4|C<4>,6|H<1>}	O(C[5]N[5]O[5])	128.0590	0.308	3	128.0590	0.095	3	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<3>,1|C<4>,5|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.1420	0.153	2	128.1420	0.023	2	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.2660	0.322	2	128.5388	0.216	5	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,4|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.1570	0.000	1	128.5388	0.216	5	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	O(C[5]N[5]O[5])	129.0025	0.193	2	128.5388	0.216	5	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[6,6a]C[6]H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<3>,1|C<4>,5|H<1>}	N[5](C[6]C[6,6a]C[6]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.4350	0.000	1	128.4350	0.000	1	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<4>,1|O<2>,5|H<1>}	N[5](C[6]C[6]O[6]H)(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5]O[5])	127.9705	0.322	2	127.9705	0.104	2	128.1084	0.394	16	128.2332	0.359	40	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5])(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]H)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(H){1|C<4>,1|N<2>}	O(C[5]C[5]N[5])	128.2770	0.058	2	128.0116	0.248	5	128.0116	0.248	5	128.0116	0.248	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5])(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]H)(O){1|N<3>}	N[5](C[5]C[5]O)(N[5]C[5])(H){1|N<2>,1|N<3>}	O(C[5]C[5]N[5])	127.8347	0.615	3	128.0116	0.248	5	128.0116	0.248	5	128.0116	0.248	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:2:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-2:C-2:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]C[5])(CC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]C[5])(CC){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	125.1935	0.616	2	125.1935	0.379	2	125.1935	0.379	2	125.1935	0.379	2	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9220	0.000	1	124.9220	0.000	1	124.9220	0.000	1	126.6016	7.202	20	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(C[6a]C[6a]2){1|Br<1>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	122.9490	0.000	1	124.4658	2.194	10	124.4658	2.194	10	126.6016	7.202	20	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	123.0380	0.000	1	124.4658	2.194	10	124.4658	2.194	10	126.6016	7.202	20	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.8339	1.430	8	124.4658	2.194	10	124.4658	2.194	10	126.6016	7.202	20	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CNS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CNS){1|C<4>,1|N<2>}	O(C[5]C[5]N[5])	129.4084	1.130	7	129.4084	1.276	7	129.1614	1.210	9	126.6016	7.202	20	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CSS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CSS){1|C<4>,1|N<2>}	O(C[5]C[5]N[5])	128.2970	0.310	2	128.2970	0.096	2	129.1614	1.210	9	126.6016	7.202	20	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CC3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CC3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2570	0.000	1	125.2570	0.000	1	124.3158	1.041	14	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	122.7460	0.000	1	122.7460	0.000	1	124.3158	1.041	14	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CC[6a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.9627	0.419	3	123.9627	0.175	3	124.3158	1.041	14	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:Se[5]-2:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(Se[5]C[5,6a])(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5033	1.069	9	124.5033	1.143	9	124.3158	1.041	14	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-2:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5])(CC3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(C[5]N[5])(CC3){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	130.1335	0.043	2	130.1335	0.002	2	130.1335	0.002	2	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CCHH){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	125.2950	0.191	2	125.2950	0.036	2	125.3469	1.480	7	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CH3){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	122.9220	0.000	1	122.9220	0.000	1	125.3469	1.480	7	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|C<3>}	N[5](C[5]C[5]O)(N[5]C[5])(CCHH){1|C<3>,1|N<2>}	O(C[5]C[5]N[5])	125.2730	0.000	1	125.9430	0.672	3	125.3469	1.480	7	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CCHH){1|C<4>,1|N<2>}	O(C[5]C[5]N[5])	126.2780	0.819	2	125.9430	0.672	3	125.3469	1.480	7	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:2:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]N[5]C)(O){1|N<3>}	N[5](C[5]C[5]O)(N[5]C[5])(CH3){1|N<2>,1|N<3>}	O(C[5]C[5]N[5])	126.0870	0.000	1	126.0870	0.000	1	125.3469	1.480	7	125.1355	3.732	23	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]H)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(H)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]H)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(H){1|N<2>,3|C<3>}	O(C[5]C[5,5a]N[5])	124.5250	0.000	1	123.4987	0.793	3	123.4987	0.793	3	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]H)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(H)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]H)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(H){4|C<3>}	O(C[5]C[5,5a]N[5])	122.9855	0.071	2	123.4987	0.793	3	123.4987	0.793	3	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(H){1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.4217	0.176	3	125.4217	0.031	3	125.4217	0.031	3	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]H)(O){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6080	0.000	1	124.6080	0.000	1	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4085	1.450	2	124.4085	2.103	2	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3923	0.697	32	125.3923	0.486	32	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|N<1>,2|C<3>}	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.3840	0.000	1	124.3840	0.000	1	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3810	0.000	1	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<3>,1|O<2>,2|O<1>}	N[5](C[5]C[5,6a]O)2(H){1|C<3>,1|O<2>}	O(C[5]C[5,6a]N[5])	125.4955	0.892	2	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.1230	0.013	2	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|F<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.2080	0.154	2	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0482	0.824	24	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.1320	0.000	1	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.6020	0.000	1	125.2402	0.750	33	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]O[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]O[6a])(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(H){1|C<3>,1|O<2>}	O(C[5]C[5,6a]N[5])	127.3465	0.777	2	127.3465	0.604	2	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3306	1.724	5	125.3306	2.972	5	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]O)2(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6275	0.672	2	124.6275	0.452	2	125.3063	0.866	78	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(O){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7540	0.868	2	124.7540	0.754	2	124.7540	0.754	2	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5a]C[5])(N[5]C[5,5a]H)(O)	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]C[5])(N[5]C[5,5a]H)(O){1|S<2>,3|C<3>}	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(H){1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	126.4325	0.151	2	126.4325	0.023	2	126.4325	0.023	2	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]O)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]O)(N[5]C[5,6]H)(O){1|C<3>,1|C<4>}	N[5](C[5,6]C[6,6a]C[5,6])(C[5]C[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.5370	0.000	1	127.5370	0.000	1	127.5370	0.000	1	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.9228	1.128	70	124.9228	1.273	70	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.6100	0.000	1	127.6100	0.000	1	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6])(N[5]C[5,6a]H)(O){2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.8990	0.642	6	123.8990	0.412	6	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]H)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]H)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.6060	0.000	1	124.6060	0.000	1	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	127.1552	0.745	64	127.0941	0.579	69	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.3122	0.529	5	127.0941	0.579	69	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Br<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	128.5090	0.000	1	128.1399	0.373	42	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.7053	0.421	6	128.1399	0.373	42	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Cl<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.6448	0.755	4	128.1399	0.373	42	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|F<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.9937	0.406	7	128.1399	0.373	42	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	128.3569	0.609	23	128.1399	0.373	42	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|I<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	128.3900	0.000	1	128.1399	0.373	42	126.4104	2.659	189	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2)(N[5]C[5]H)(O){1|Fe<10>,1|O<1>,3|C<4>}	N[5](C[5]C[5]O)2(H){2|C<4>}	O(C[5]C[5]N[5])	125.2940	0.856	2	125.2940	0.732	2	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]C[5]H)(O){1|Br<1>,1|O<1>}	N[5](C[5]C[5]O)2(H){2|Br<1>}	O(C[5]C[5]N[5])	126.1788	0.235	4	125.8236	0.672	5	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|Br<1>,1|C<3>}	O(C[5]C[5]N[5])	124.4030	0.000	1	125.8236	0.672	5	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<2>,1|C<4>}	O(C[5]C[5]N[5])	126.8620	0.000	1	125.4963	2.534	11	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<4>}	O(C[5]C[5]N[5])	125.8030	0.245	5	125.4963	2.534	11	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.7975	0.186	2	125.4963	2.534	11	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|O<2>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|O<2>}	O(C[5]C[5]N[5])	122.5750	0.059	2	125.4963	2.534	11	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<2>,1|C<3>}	O(C[5]C[5]N[5])	127.8370	0.000	1	125.4963	2.534	11	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<2>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<2>,1|C<3>}	O(C[5]C[5]N[5])	126.7308	0.330	6	125.2451	1.653	25	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<2>,1|C<3>}	O(C[5]C[5]N[5])	123.9232	0.485	6	125.2451	1.653	25	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(H){2|C<3>}	O(C[5]C[5]N[5])	123.2105	0.172	2	125.2451	1.653	25	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(H){2|C<4>}	O(C[5]C[5]N[5])	125.6412	0.629	10	125.2451	1.653	25	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.3700	0.000	1	125.2451	1.653	25	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]Cl)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Cl)(N[5]C[5]H)(O){1|Cl<1>,1|O<1>}	N[5](C[5]C[5]O)2(H){2|Cl<1>}	O(C[5]C[5]N[5])	126.6367	0.431	6	126.6367	0.186	6	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	124.7820	0.000	1	125.2750	0.170	5	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]H)(O){1|C<3>,1|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|H<1>}	O(C[5]C[5]N[5])	125.3150	0.384	3	125.2750	0.170	5	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]H)(O){2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	125.6480	0.000	1	125.2750	0.170	5	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(H){2|H<1>}	O(C[5]C[5]N[5])	124.8940	0.927	22	124.8940	0.860	22	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]O)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]O)(N[5]C[5]H)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	127.6880	0.000	1	127.6880	0.000	1	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]S)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]S)(N[5]C[5]H)(O){1|O<1>,1|S<2>}	N[5](C[5]C[5]O)2(H){2|S<2>}	O(C[5]C[5]N[5])	124.8192	0.640	16	124.8192	0.410	16	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]H)(O){1|Br<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(H){1|Br<1>,1|C<3>}	O(C[5]C[5]N[5])	126.2520	0.000	1	125.5684	0.300	12	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]H)(O){1|O<1>,1|S<2>,2|C<3>}	N[5](C[5]C[5]O)2(H){2|C<3>}	O(C[5]C[5]N[5])	125.6407	0.458	4	125.5684	0.300	12	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(H){2|C<3>}	O(C[5]C[5]N[5])	125.4294	0.584	7	125.5684	0.300	12	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5a]N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]N[5])(N[5]C[5]H)(O){1|C<3>,1|N<3>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){1|C<3>}	O(C[5]C[5]N[5])	127.6160	0.000	1	127.6160	0.000	1	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]N)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(O){1|N<2>,3|C<3>}	N[5](C[5]C[5]N)(C[5]C[5]O)(H){2|C<3>}	O(C[5]C[5]N[5])	124.7540	0.000	1	124.7540	0.000	1	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(H){2|C<3>}	O(C[5]C[5]N[5])	125.2429	0.722	7	125.2429	0.521	7	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	126.3667	0.278	4	126.3667	0.077	4	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]H)(O){1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H){3|C<3>}	O(C[5]C[5]N[5])	125.2745	0.169	2	125.2745	0.029	2	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]H)(O){1|N<3>}	N[5](C[5]N[5]N[6])(C[5]C[5]O)(H){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.1165	0.184	4	126.1165	0.034	4	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]H)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	128.3855	0.039	2	128.3855	0.002	2	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]C)(N[5]C[5]H)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<3>}	O(C[5]C[5]N[5])	123.5785	0.370	11	123.5785	0.137	11	125.2734	1.422	137	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]N[5]H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]N[5]H)(O){1|C<3>,1|O<1>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H){1|O<1>,3|C<3>}	O(C[5]C[5]N[5])	124.3530	0.143	2	124.3530	0.020	2	124.3530	0.020	2	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:Br-1:	C[5]-3:	C[5](N[5]C[5]Br)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	O(C[5]N[5]2)	C[5](N[5]C[5]Br)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	125.4530	0.000	1	125.6393	0.586	4	125.6393	0.586	4	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:Br-1:	C[5]-3:	C[5](N[5]C[5]Br)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	O(C[5]N[5]2)	C[5](N[5]C[5]Br)2(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,2|C<4>}	O(C[5]N[5]2)	125.7013	0.925	3	125.6393	0.586	4	125.6393	0.586	4	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[4,5]H)(N[5]C[5]H)(O)	N[5](C[5]C[4,5]N)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[4,5]H)(N[5]C[5]H)(O){1|N<2>,2|C<4>}	N[5](C[5]C[4,5]N)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]N[5]2)	125.2810	0.000	1	125.2810	0.000	1	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	124.5735	0.305	2	124.3040	0.264	3	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.7650	0.000	1	124.3040	0.264	3	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	124.7100	0.000	1	124.3692	0.492	9	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.3266	0.738	8	124.3692	0.492	9	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	O(C[5]N[5]2)	127.5683	0.829	3	127.5683	0.687	3	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<4>,2|H<1>}	O(C[5]N[5]2)	124.4669	0.602	8	124.7951	0.817	10	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){2|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	O(C[5]N[5]2)	126.1080	0.711	2	124.7951	0.817	10	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|N<2>,2|H<1>}	O(C[5]N[5]2)	126.4438	0.592	19	126.4438	0.350	19	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|S<4>}	O(C[5]N[5]2)	126.3798	0.811	4	126.3798	0.657	4	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]N[5]H)(O)	N[5](C[5]N[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]N[5]H)(O){1|Co<6>,1|H<1>}	N[5](C[5]N[5]H)(C[5]N[5]O)(H){1|Co<6>,1|H<1>}	O(C[5]N[5]2)	128.6340	0.000	1	128.6340	0.000	1	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	O(C[5]N[5]2)	127.3593	0.153	4	127.3593	0.023	4	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	124.2601	0.472	7	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	O(C[5]N[5]2)	123.4920	0.000	1	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|H<1>}	O(C[5]N[5]2)	125.8028	0.220	4	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<4>,2|H<1>}	O(C[5]N[5]2)	124.4960	0.814	5	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]N[5]2)	125.1630	1.403	2	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.0680	0.651	3	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){3|H<1>}	O(C[5]N[5]2)	124.4337	0.163	3	124.5934	0.685	25	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]Pt)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]Pt)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|Pt<4>,1|C<3>,1|C<4>}	O(C[5]N[5]2)	121.6935	0.791	2	121.6935	0.626	2	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	O(C[5]N[5]2)	123.5900	0.000	1	123.5900	0.000	1	125.3171	2.054	82	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	N[5]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]N[5]H)(O)	N[5](N[5]C[5]Co)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]N[5]H)(O){1|Co<6>,1|H<1>}	N[5](N[5]C[5]Co)(C[5]N[5]O)(H){2|H<1>}	O(C[5]N[5]2)	127.6750	0.000	1	127.6750	0.000	1	127.6750	0.000	1	125.7134	2.194	504	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	O(C[5]C[5,6]N[5])	124.9830	0.000	1	124.9830	0.000	1	124.9830	0.000	1	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NC){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2142	0.839	27	125.2142	0.704	27	125.2081	0.547	39	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NC[4])	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NC[4]){2|C<3>}	O(C[5]C[5,6a]N[5])	125.1435	0.465	2	125.1435	0.216	2	125.2081	0.547	39	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NC[6])	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NC[6]){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9280	0.117	2	124.9280	0.014	2	125.2081	0.547	39	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NS){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2738	0.541	8	125.2738	0.293	8	125.2081	0.547	39	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	125.8025	0.029	2	125.8025	0.001	2	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2240	0.042	2	125.1148	0.395	32	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	125.1075	0.649	30	125.1148	0.395	32	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OC[5])	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OC[5]){2|C<3>}	O(C[5]C[5,6a]N[5])	125.4417	1.081	6	125.4417	1.168	6	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OC[6])	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OC[6]){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7322	1.143	6	124.7322	1.308	6	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6210	0.260	2	125.6107	0.023	4	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6005	0.021	2	125.6107	0.023	4	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]O)2(OS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(OS){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8290	0.397	2	124.8290	0.158	2	125.1620	0.556	52	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]O)2(SC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(SC){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4570	0.801	6	124.4570	0.641	6	124.5328	0.336	49	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]O)2(SC[6a])	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(SC[6a]){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9973	0.096	4	124.9973	0.009	4	124.5328	0.336	49	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]O)2(SS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(SS){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4968	0.561	39	124.4968	0.315	39	124.5328	0.336	49	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]O)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]O)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.5055	0.023	2	125.5055	0.001	2	125.5055	0.001	2	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]N)(O){1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(NC){3|C<3>}	O(C[5]C[5]N[5])	126.3905	0.916	2	126.3905	0.839	2	126.3905	0.839	2	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2)(O){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.9390	0.000	1	126.1070	1.384	2	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2)(O){1|C<4>,1|N<3>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.2750	0.000	1	126.1070	1.384	2	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.8985	0.952	81	125.8318	1.222	84	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	120.5540	0.000	1	125.8318	1.222	84	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O){1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.1720	0.000	1	125.8318	1.222	84	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.3700	0.000	1	125.8318	1.222	84	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C[6])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C[6])(O){1|C<4>,1|N<3>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.4125	0.315	2	124.7967	0.492	3	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C[6])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C[6])(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.5650	0.000	1	124.7967	0.492	3	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]H)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	122.7430	0.000	1	122.7430	0.000	1	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|N<2>,2|C<3>,2|F<1>}	O(C[5]C[5]N[5])	126.4120	0.089	2	127.6700	0.849	8	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	128.2398	0.390	4	127.6700	0.849	8	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|Cl<1>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	127.7885	0.992	2	127.6700	0.849	8	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O)	N[5](C[6a]N[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]N)(O){1|C<4>,2|N<2>}	N[5](C[6a]N[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	129.1910	0.462	2	129.1910	0.214	2	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]S)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]S)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.6920	0.000	1	123.6920	0.000	1	125.9669	1.752	101	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NC)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NC){1|H<1>,2|C<3>}	O(C[5]N[5]2)	125.0500	1.221	3	124.5571	0.800	7	124.5571	0.800	7	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NC)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NC){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.1875	0.424	4	124.5571	0.800	7	124.5571	0.800	7	125.3635	1.296	253	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	123.2250	0.000	1	123.2250	0.000	1	123.2250	0.000	1	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(COO){4|C<3>}	O(C[5]C[5,5a]N[5])	122.9370	0.000	1	122.9370	0.000	1	124.8993	3.121	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CCO)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|Br<1>,1|C<3>,1|O<1>,1|S<2>}	N[5](C[5]C[5,5a]O)2(CCO){2|C<3>}	O(C[5]C[5,5a]N[5])	125.8805	0.682	2	125.8805	0.466	2	124.8993	3.121	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a,6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]O)2(C[6a]C[6a]2)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a,6])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,5a]N[5])	124.4590	0.123	2	124.4590	0.015	2	124.3531	0.366	8	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]O)2(C[6a]C[6a]2)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,5a]N[5])	125.2035	0.247	2	124.3178	0.503	6	124.3531	0.366	8	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]O)2(C[6a]C[6a]2)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,5a]N[5])	123.8750	0.184	4	124.3178	0.503	6	124.3531	0.366	8	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6,6]C[6])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6,6]N[6])(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6]C[6])(N[5]C[5,6]C[6a])(O){1|N<2>,1|N<3>,4|C<3>}	N[5](C[5,6]C[5,6,6]N[6])(C[5]C[5,6]O)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	123.6640	0.382	3	123.6640	0.146	3	123.6640	0.146	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]C[6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	124.7125	0.722	2	124.7125	0.521	2	125.0908	0.150	12	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|F<1>,1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.1665	0.296	10	125.1665	0.088	10	125.0908	0.150	12	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6,6a]C[6a,6a])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6,6a]C[6a,6a])(N[5]C[5,6]C[6a])(O){6|C<3>}	N[5](C[5,6]C[5,6,6a]C[6])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.2545	0.531	10	125.2545	0.282	10	125.2545	0.282	10	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(N[5]C[5,6a]C[6a])(O){6|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|Cl<1>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.1780	0.000	1	124.7883	0.280	4	124.7883	0.280	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(N[5]C[5,6a]C[6a])(O){6|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|I<1>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.1720	0.000	1	124.7883	0.280	4	124.7883	0.280	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(N[5]C[5,6a]C[6a])(O){6|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){3|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.9015	0.532	2	124.7883	0.280	4	124.7883	0.280	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8889	0.501	10	124.8889	0.251	10	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3020	0.410	2	125.3020	0.168	2	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.3278	0.627	4	124.3278	0.393	4	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[5]Si)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[5]Si){2|C<3>}	O(C[5]C[5,6a]N[5])	125.4435	0.093	2	125.4435	0.009	2	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6]H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6]H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0595	0.227	2	125.0595	0.052	2	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6]Si)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6]Si){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8915	0.358	4	124.8915	0.128	4	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	O(C[5]C[5,6a]N[5])	123.5503	1.122	6	123.5503	1.260	6	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]N)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]N){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7050	0.140	2	124.7050	0.020	2	124.6278	0.686	32	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6]C[5])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]C[5])(C[5]C[5,6a]O)2{1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.2765	0.326	4	125.2765	0.106	4	125.2765	0.106	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[5a]C[5a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[5a]C[5a]2){1|C<4>,1|O<1>,2|C<3>,2|N<3>}	O(C[5]C[5,6a]N[5])	124.9405	0.424	2	124.9405	0.179	2	124.9405	0.179	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	123.9495	0.301	4	124.6795	0.769	12	124.6795	0.769	12	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.0445	0.845	8	124.6795	0.769	12	124.6795	0.769	12	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.4200	0.000	1	125.4200	0.000	1	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.6630	0.000	1	124.6840	0.079	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.6910	0.343	3	124.6840	0.079	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<3>,2|C<4>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.6965	0.343	2	124.6965	0.118	2	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)(C[5]C[5,6a]S)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|S<1>,4|C<3>}	N[5](C[5]C[5,6a]O)(C[5]C[5,6a]S)(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	123.3550	0.000	1	123.3550	0.000	1	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.5010	0.000	1	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|F<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	123.8875	0.255	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.0313	0.192	3	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.6947	0.252	6	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.9170	0.465	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.3247	0.422	4	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.7535	0.175	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.5486	0.253	5	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|F<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.5705	0.046	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|F<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.6130	0.331	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.4260	0.000	1	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|Br<1>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.3770	0.416	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1084	0.621	12	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|C<4>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.1783	0.486	3	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.5370	0.137	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|I<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.0258	0.241	4	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.8355	0.208	6	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.9930	0.322	18	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,1|S<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1220	0.214	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.8484	0.421	13	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.8591	0.792	10	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.3344	0.555	82	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|N<3>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.3670	0.403	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|N<2>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	123.4397	0.295	3	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.1300	0.000	1	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.6140	0.274	2	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.7360	0.250	3	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|O<1>,5|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|C<4>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.3880	0.000	1	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|O<1>,5|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.1030	0.138	3	125.1556	0.364	199	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]N[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,2|N<2>}	N[5](C[5]C[5,6a]O)2(C[6a]N[6a]2){4|C<3>}	O(C[5]C[5,6a]N[5])	125.0950	0.643	6	125.0950	0.413	6	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]Se)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Se<1>,1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]Se)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.1930	0.000	1	124.1930	0.000	1	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	122.8940	0.000	1	124.6112	1.346	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|O<1>,5|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1837	0.232	3	124.6112	1.346	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){6|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.5992	0.543	4	124.5992	0.294	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|N<2>,5|C<3>}	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.4490	0.000	1	126.4490	0.000	1	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)(C[5]C[5,6a]S)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|S<1>,5|C<3>}	N[5](C[5]C[5,6a]O)(C[5]C[5,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.3120	0.000	1	126.3120	0.000	1	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|O<1>,5|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1617	0.347	3	125.1653	0.080	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|O<1>,5|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1760	0.000	1	125.1653	0.080	4	125.1224	0.398	228	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]N)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5575	0.657	2	124.5575	0.432	2	124.6707	0.287	44	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NCC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NCC){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4052	0.307	8	124.4052	0.094	8	124.6707	0.287	44	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NCH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8401	0.426	18	124.8401	0.182	18	124.6707	0.287	44	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NC[6a]C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NC[6a]C){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7290	0.423	8	124.7290	0.179	8	124.6707	0.287	44	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]O)2(NC[6a]H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(NC[6a]H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5251	0.895	8	124.5251	0.801	8	124.6707	0.287	44	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[3]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.5000	1.006	2	125.1852	0.530	4	125.1852	0.530	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[3]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.8705	0.426	2	125.1852	0.530	4	125.1852	0.530	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[5a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.5985	0.288	6	124.5985	0.083	6	124.7794	0.172	8	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[5a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(O)	N[5](C[5]C[5,6a]O)2(N[5a]C[5a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(N[5a]C[5a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.3220	0.020	2	125.3220	0.000	2	124.7794	0.172	8	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[6]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O)	N[5](C[5]C[5,6a]O)2(N[6]C[6]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	125.6405	0.598	2	124.4670	2.226	4	124.4670	2.226	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[6]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O)	N[5](C[5]C[5,6a]O)2(N[6]C[6]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[6])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(N[6]C[6]2){6|C<3>}	O(C[5]C[5,6a]N[5])	123.2935	0.902	2	124.4670	2.226	4	124.4670	2.226	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:S[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6435	0.196	2	125.6435	0.038	2	125.6435	0.038	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O){1|H<1>,1|N<2>,1|O<1>,1|S<2>,2|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]O)2{4|C<3>}	O(C[5]C[5,6a]N[5])	124.6958	0.990	8	124.6958	0.980	8	124.6958	0.980	8	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[5a,6a]C[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[6a]C[5a,6a]C[6a])(C[5]C[5,6a]O)2{1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1935	0.070	2	125.1935	0.005	2	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C)(C[5]C[5,6a]O){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.9835	0.067	2	124.9835	0.005	2	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]N)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|N<2>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]N)(C[5]C[5,6a]O){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.7010	0.577	2	125.7010	0.333	2	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)2{1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.5185	0.071	2	124.8565	0.442	12	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)2{1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.1310	0.384	4	124.8565	0.442	12	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)2{1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.4528	0.672	6	124.8565	0.442	12	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]O)2{1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.0238	0.219	6	124.9940	0.046	7	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,2|N<2>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]O)2{1|H<1>,1|N<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.8150	0.000	1	124.9940	0.046	7	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(O){1|N<2>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]O)2{1|H<1>,1|N<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.3010	0.000	1	125.3010	0.000	1	125.0113	0.275	26	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	N[3]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O)	N[5](N[3]C[3,3]C[3])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](N[3]C[3,3]C[3])(C[5]C[5,6a]O)2{1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]N[5])	125.1965	0.278	2	125.1965	0.077	2	125.1965	0.077	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	N[6,6]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[6,6]C[5])(O)	N[5](N[6,6]C[6,6]2)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[6,6]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](N[6,6]C[6,6]2)(C[5]C[5,6a]O)2{2|C<3>,2|C<4>,2|O<1>}	O(C[5]C[5,6a]N[5])	124.4825	0.283	4	124.4825	0.080	4	124.4825	0.080	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	Se[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O)	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]Se[5])(O){1|H<1>,5|C<3>}	N[5](Se[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]N[5])	125.9105	1.131	2	125.9105	1.278	2	125.9105	1.278	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,5a]C[5a])(N[5]C[5,5a]C[6a])(O)	N[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]C[5a])(N[5]C[5,5a]C[6a])(O){1|N<3>,1|S<2>,4|C<3>}	N[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]O){1|N<3>,2|H<1>,5|C<3>}	O(C[5]C[5]N[5])	123.0470	0.000	1	123.0470	0.000	1	123.1525	0.022	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,5a]C[6a])(N[5]C[5,5a]C[6a])(O)	N[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]C[6a])(N[5]C[5,5a]C[6a])(O){1|N<3>,5|C<3>}	N[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]O){1|N<3>,2|H<1>,5|C<3>}	O(C[5]C[5]N[5])	123.2580	0.000	1	123.2580	0.000	1	123.1525	0.022	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9486	0.595	5	125.9486	0.354	5	125.3912	1.235	19	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.4400	0.000	1	125.4400	0.000	1	125.3912	1.235	19	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.9161	0.693	10	124.9161	0.481	10	125.3912	1.235	19	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.3340	0.000	1	123.3340	0.000	1	125.3912	1.235	19	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	126.8540	0.000	1	126.8540	0.000	1	125.3912	1.235	19	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CNO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CNO){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.9010	0.000	1	127.9010	0.000	1	125.3912	1.235	19	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCH){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	122.3830	0.000	1	122.3830	0.000	1	125.2792	3.244	9	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	123.5430	0.758	2	125.7905	3.178	6	125.2792	3.244	9	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(COO){2|C<4>}	O(C[5]C[5]N[5])	126.9142	0.231	4	125.7905	3.178	6	125.2792	3.244	9	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CCN){2|H<1>}	O(C[5]C[5]N[5])	125.1935	0.306	2	125.1935	0.094	2	125.2792	3.244	9	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]2)(O)	N[5](C[5]C[5]N[5])(C[5]C[5]H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]2)(O){1|C<3>,1|N<2>,2|H<1>}	N[5](C[5]C[5]N[5])(C[5]C[5]H)(C[5]C[5]O){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	120.4230	0.000	1	120.4230	0.000	1	123.8286	4.069	5	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]2)(O)	N[5](C[5]C[5]N[5])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]2)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5]N[5])(C[5]C[5]O)2{1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	124.6800	0.770	4	124.6800	0.593	4	123.8286	4.069	5	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]N)(O)	N[5](C[5]C[5]O)2(NCH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]N)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(NCH){2|C<3>}	O(C[5]C[5]N[5])	124.9150	0.631	2	124.9150	0.398	2	125.0973	0.299	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(NHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]N)(O){1|N<3>}	N[5](C[5]C[5]O)(C[5]N[5]N)(NHH){1|C<3>}	O(C[5]C[5]N[5])	125.4620	0.000	1	125.4620	0.000	1	125.0973	0.299	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.5900	0.000	1	125.0263	0.301	3	125.0263	0.301	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[6a]C[5])(O){1|O<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.7445	0.354	2	125.0263	0.301	3	125.0263	0.301	3	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[4,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[4,5]C[4,5]C[4])(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)(C[5]N[4,5]O)(C[6a]C[6a]2)	O(C[5]N[4,5]N[5])	C[5](N[4,5]C[4,5]C[4])(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5]O)(C[5]N[4,5]O)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	O(C[5]N[4,5]N[5])	125.1170	0.000	1	125.1170	0.000	1	125.1170	0.000	1	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(C[6a]C[6a]2)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(C[6a]C[6a]2){2|C<3>,2|H<1>,3|C<4>}	O(C[5]N[5,5]N[5])	124.6680	0.000	1	124.6680	0.000	1	124.6680	0.000	1	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]C)(C[5]N[5,5a]O)(C[6a]C[6a]2)	O(C[5]N[5,5a]N[5])	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[6a]C[5])(O){6|C<3>}	N[5](C[5]C[5,5a]C)(C[5]N[5,5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]N[5,5a]N[5])	128.6120	0.000	1	128.6120	0.000	1	128.6120	0.000	1	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){2|Cl<1>,1|H<1>,5|C<3>}	O(C[5]C[5]N[5])	124.3495	0.107	2	124.3495	0.011	2	124.9192	5.048	13	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]C)(O){2|C<3>,2|N<2>}	N[5](C[5,6a]C[5,6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	122.5370	0.528	5	122.5370	0.279	5	124.9192	5.048	13	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]N)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]N)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.5480	0.284	3	126.5480	0.081	3	124.9192	5.048	13	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	127.6403	0.219	3	127.6403	0.048	3	124.9192	5.048	13	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]H)(O)	N[5](C[5]C[5]O)2(C[6]C[6]2)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(C[6]C[6]2){1|C<3>,1|N<3>,4|H<1>}	O(C[5]C[5]N[5])	125.6020	0.147	2	125.6020	0.022	2	125.6020	0.022	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[5]N[5]N[6])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|N<3>,2|C<3>}	N[5](C[5]N[5]N[6])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0170	0.581	2	125.0170	0.338	2	125.7930	1.070	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){4|C<3>}	N[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|C<4>,2|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.5690	0.682	2	126.5690	0.465	2	125.7930	1.070	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]H)(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[5]O)2{1|N<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.1540	0.502	2	125.1540	0.252	2	125.1540	0.252	2	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	122.6880	0.000	1	124.4410	2.771	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(O){1|Fe<10>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.6350	0.000	1	124.4410	2.771	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0000	0.000	1	124.4410	2.771	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]C[5]O){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.9250	0.233	2	123.9250	0.054	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.2770	0.000	1	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.2730	0.021	2	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.7515	0.658	4	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<2>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.8000	0.000	1	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.6715	0.120	2	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<2>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.4170	0.000	1	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	121.4660	0.000	1	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.2850	0.000	1	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.7220	0.000	1	124.8473	1.573	14	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C[6])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C[6])(O){1|C<4>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.8340	0.000	1	124.8340	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2{1|N<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.0235	1.191	2	125.0235	1.420	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.1100	0.000	1	125.1100	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]C[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|N<3>,1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]C[5]S){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	122.0010	0.000	1	122.0010	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.0545	0.648	2	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.6980	0.085	2	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.6735	0.576	2	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2977	0.312	4	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|H<1>,2|N<3>}	O(C[5]C[5]N[5])	125.7900	0.641	2	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.3917	0.445	42	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.3080	0.000	1	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.0530	0.000	1	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|Se<2>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Se<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.2660	0.000	1	125.2755	0.305	57	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O){1|C<2>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<2>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.3470	0.000	1	125.8617	0.573	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.7310	0.000	1	125.8617	0.573	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.5070	0.000	1	125.8617	0.573	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]N[6])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]N[6])(O){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,1|O<1>,2|C<3>,2|F<1>}	O(C[5]C[5]N[5])	121.7180	0.000	1	121.7180	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,1|O<1>,2|C<3>,2|F<1>}	O(C[5]C[5]N[5])	127.1070	0.000	1	126.8220	0.287	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(O){1|O<1>,1|P<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|O<1>,1|P<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.6795	0.672	2	126.8220	0.287	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]P)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]P)(O){1|O<1>,1|P<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|H<1>,2|P<3>}	O(C[5]C[5]N[5])	124.9990	0.164	2	125.7283	1.750	32	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]P)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]P)(O){1|O<1>,1|P<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|H<1>,2|P<4>}	O(C[5]C[5]N[5])	126.0389	0.946	28	125.7283	1.750	32	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]P)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]P)(O){2|C<3>,2|O<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|O<1>,1|P<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	122.1080	0.311	2	125.7283	1.750	32	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]Se)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]Se)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Se<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	127.0320	0.000	1	127.0320	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]C)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]C){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6787	0.366	3	125.8173	0.166	4	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]C)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]C){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.2330	0.000	1	125.8173	0.166	4	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.7883	0.285	3	125.7883	0.081	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.0030	0.489	3	126.0030	0.239	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|S<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.2867	0.332	3	126.2867	0.110	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|Se<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.1770	0.000	1	125.3965	1.218	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(O){1|Se<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.6160	0.000	1	125.3965	1.218	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|C<4>,1|N<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	127.7383	0.757	3	127.7383	0.573	3	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]P)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|P<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]P){1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	127.3210	0.062	2	127.3210	0.004	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]Ir)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|Ir<6>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Ir)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	128.5420	0.709	2	128.5420	0.502	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]Rh)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|Rh<6>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Rh)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	127.8025	0.445	2	127.8025	0.198	2	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|Se<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]Se)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	127.9020	0.000	1	127.9020	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]O[5]C)(O){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.8940	0.000	1	125.8940	0.000	1	125.5406	1.501	147	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H){1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.5882	0.213	5	124.5882	0.045	5	124.5882	0.045	5	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.9320	0.242	2	123.9320	0.058	2	124.4962	1.484	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.1420	0.000	1	124.1420	0.000	1	124.4962	1.484	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.1870	0.000	1	124.0070	0.065	2	124.4962	1.484	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){3|H<1>}	O(C[5]N[5]2)	123.8270	0.000	1	124.0070	0.065	2	124.4962	1.484	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]C)(C[5]N[5]O)(CCH){1|C<3>,1|O<1>}	O(C[5]N[5]2)	126.9570	0.000	1	126.9570	0.000	1	124.4962	1.484	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]N)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(NHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(NHH){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.3263	1.041	3	124.3263	1.084	3	124.7100	1.019	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	123.9640	0.000	1	125.0937	1.022	3	124.7100	1.019	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH){1|H<1>,2|C<3>}	O(C[5]N[5]2)	125.6585	0.361	2	125.0937	1.022	3	124.7100	1.019	6	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5,5]C)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5,5]C)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>}	O(C[5]N[5]2)	125.2045	0.328	4	125.2045	0.108	4	125.2045	0.108	4	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	125.3880	0.000	1	125.2603	1.019	3	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){1|C<4>,2|C<3>,4|H<1>}	O(C[5]N[5]2)	124.1930	0.000	1	125.2603	1.019	3	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|H<1>,4|C<3>}	O(C[5]N[5]2)	126.2000	0.000	1	125.2603	1.019	3	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|N<2>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]N[5]O){3|H<1>,4|C<3>}	O(C[5]N[5]2)	124.7570	0.000	1	124.7570	0.000	1	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]2)	124.2820	0.000	1	124.0144	0.176	5	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	123.9475	0.453	4	124.0144	0.176	5	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(O){1|O<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,2|H<1>,3|C<3>}	O(C[5]N[5]2)	126.6775	1.183	2	126.6490	0.702	3	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(O){6|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]N[5]O){2|H<1>,4|C<3>}	O(C[5]N[5]2)	126.5920	0.000	1	126.6490	0.702	3	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(O){1|O<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|H<1>,4|C<3>}	O(C[5]N[5]2)	127.3280	0.375	2	127.3280	0.140	2	125.3724	2.036	14	125.1086	0.997	670	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5]C[6a])(C[5]C[5,5]O)(CCHH){4|C<3>}	O(C[5]C[5,5]N[5])	120.8290	0.000	1	120.8290	0.000	1	120.8290	0.000	1	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CCHH){1|O<2>,3|C<3>}	O(C[5]C[5,5a]N[5])	122.8460	0.170	2	122.3779	0.239	8	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CCHH){1|S<2>,3|C<3>}	O(C[5]C[5,5a]N[5])	122.2218	0.460	6	122.3779	0.239	8	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CC[6a]HH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CC[6a]HH){1|O<2>,3|C<3>}	O(C[5]C[5,5a]N[5])	122.7080	0.000	1	122.6565	0.005	2	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CC[6a]HH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(CC[6a]HH){1|S<2>,3|C<3>}	O(C[5]C[5,5a]N[5])	122.6050	0.000	1	122.6565	0.005	2	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(CCHH){4|C<3>}	O(C[5]C[5,5a]N[5])	123.1891	0.528	9	123.1891	0.279	9	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(CC[6a]HH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[6a])(C[5]C[5,5a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,5a]N[5])	122.2750	0.000	1	122.2750	0.000	1	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	N[5](C[5]C[5,5a]O)2(CCHH){1|C<3>,1|S<2>}	O(C[5]C[5,5a]N[5])	125.3670	0.000	1	124.1818	0.712	5	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	N[5](C[5]C[5,5a]O)2(CCHH){2|C<3>}	O(C[5]C[5,5a]N[5])	124.4760	0.000	1	124.1818	0.712	5	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|O<1>,1|S<2>,2|C<3>}	N[5](C[5]C[5,5a]O)2(CCHH){2|C<3>}	O(C[5]C[5,5a]N[5])	123.6887	0.560	3	124.1818	0.712	5	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CH3)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5a]O)2(CH3){2|C<3>}	O(C[5]C[5,5a]N[5])	124.4700	0.636	10	124.4700	0.404	10	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CN[6]HH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5a]O)2(CN[6]HH){2|C<3>}	O(C[5]C[5,5a]N[5])	124.2115	0.209	2	124.2115	0.044	2	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]O)2(CCHH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5,5a]O)2(CCHH){1|C<3>,1|S<2>}	O(C[5]C[5,5a]N[5])	126.1460	0.000	1	126.1460	0.000	1	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5a,6a]C[5,5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C)(C[5]C[5,5a]O)(CC[6a]HH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5a,6a]C[5,5a])(N[5]C[5]C)(O){1|S<2>,3|C<3>}	N[5](C[5]C[5,5a]C)(C[5]C[5,5a]O)(CC[6a]HH){1|C<3>,1|S<2>}	O(C[5]C[5,5a]N[5])	126.0340	0.000	1	126.0340	0.000	1	123.6288	1.311	39	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,3x6]C[6,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,3x6]O)(C[5]C[5,6,6]O)(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,3x6]C[6,6])(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,3x6]O)(C[5]C[5,6,6]O)(CCHH){1|C<4>,2|C<3>}	O(C[5]C[5,6,6]N[5])	124.9125	0.293	2	124.9125	0.086	2	124.9125	0.086	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6a]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.1510	0.000	1	125.1510	0.000	1	125.1510	0.000	1	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[4,5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[4,5,6]O)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[4,5,6]C[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[4,5,6]O)(C[5]C[5,6]O)(CH3){1|C<4>,2|C<3>}	O(C[5]C[5,6]N[5])	123.5540	0.000	1	123.5540	0.000	1	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O){2|C<3>,3|C<4>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	O(C[5]C[5,6]N[5])	123.7560	0.000	1	123.7560	0.000	1	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]N)(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5](C[5]C[5,6]N)(C[5]C[5,6]O)(CCHH){1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	123.3500	0.000	1	123.3500	0.000	1	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,6]N[5])	123.7000	0.000	1	124.1656	0.136	5	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(CH3){1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	124.2820	0.302	4	124.1656	0.136	5	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]N[6])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)2(CH3){1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	125.3090	0.000	1	125.5750	0.070	4	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]N[6])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(CH3){1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	125.6637	0.239	3	125.5750	0.070	4	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]S[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]S[6])(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|S<2>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){2|S<2>}	O(C[5]C[5,6]N[5])	126.4667	0.331	20	126.4851	0.357	26	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]S[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]S[6])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|S<2>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){2|S<2>}	O(C[5]C[5,6]N[5])	126.5467	1.167	6	126.4851	0.357	26	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]S[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]S[6])(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|S<2>}	N[5](C[5]C[5,6]O)2(CH3){2|S<2>}	O(C[5]C[5,6]N[5])	126.6115	0.169	2	126.6115	0.029	2	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]Se[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]Se[6])(N[5]C[5]C)(O){1|Se<2>,1|C<3>,1|O<1>}	N[5](C[5]C[5,6]O)2(CH3){2|Se<2>}	O(C[5]C[5,6]N[5])	127.3350	0.156	2	127.3350	0.024	2	125.9594	1.358	42	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[4]-4:	C[5]-3:	C[5](C[5,6]C[5,6]S[6])(N[5]C[4]C[5])(O)	N[5](C[5]C[5,6]O)2(C[4]C[4]2H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]S[6])(N[5]C[4]C[5])(O){1|C<3>,1|H<1>,1|O<1>,1|S<2>,2|C<4>}	N[5](C[5]C[5,6]O)2(C[4]C[4]2H){1|C<4>,2|S<2>,4|H<1>}	O(C[5]C[5,6]N[5])	126.6018	2.412	6	126.6018	5.820	6	126.6018	5.820	6	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(O)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(SC[6]OO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]S)(O){3|C<2>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(SC[6]OO){2|C<2>}	O(C[5]C[5,6]N[5])	125.6375	0.759	2	125.6375	0.576	2	125.6375	0.576	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	123.8320	0.000	1	124.8107	0.583	4	124.9036	0.297	10	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.1370	0.486	3	124.8107	0.583	4	124.9036	0.297	10	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.8452	0.347	4	124.9655	0.173	6	124.9036	0.297	10	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CH3){1|N<3>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.7980	0.000	1	124.9655	0.173	6	124.9036	0.297	10	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.6140	0.000	1	124.9655	0.173	6	124.9036	0.297	10	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]2)(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0697	0.385	63	125.0697	0.148	63	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4059	0.394	8	124.4059	0.155	8	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.1550	0.000	1	124.1550	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9205	0.750	4	124.9205	0.562	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.1999	0.349	10	125.1999	0.122	10	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|N<2>,2|C<3>}	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3507	0.334	3	125.3507	0.111	3	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CC[6]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|N<3>,2|C<3>}	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CC[6]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4980	0.000	1	124.4980	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|N<2>,2|C<3>}	N[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0515	0.435	2	125.0515	0.189	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.8040	2.427	2	125.8040	5.889	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCCF)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCCF){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0315	1.710	2	125.0315	2.926	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCCH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8338	0.697	105	124.8078	0.506	109	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCCH){2|C<3>}	O(C[5]C[5,6a]N[5])	122.9450	0.000	1	124.8078	0.506	109	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CCCH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5173	0.389	3	124.8078	0.506	109	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]O)2(CCHH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	124.8380	0.000	1	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.1200	0.000	1	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2158	0.364	6	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7663	0.570	395	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.4850	0.912	2	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|N<2>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5138	0.299	6	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.6250	0.464	10	124.7345	0.357	421	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHN)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHN){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4810	0.473	6	124.4810	0.223	6	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[3x6]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[3x6]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.1732	0.574	4	125.1732	0.329	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[5]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[5]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.3935	0.490	2	124.3935	0.240	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[5]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[5]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9289	1.102	12	124.9289	1.214	12	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[5a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[5a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6305	0.463	8	124.6305	0.215	8	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5972	0.680	20	124.5972	0.463	20	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8767	0.687	23	124.8982	0.414	28	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9970	0.430	5	124.8982	0.414	28	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]CS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]CS){2|C<3>}	O(C[5]C[5,6a]N[5])	126.0585	3.301	2	126.0585	10.900	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<2>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2280	0.224	4	124.8168	0.509	75	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]O)2(CC[6a]HH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	126.1180	0.000	1	124.8168	0.509	75	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|N<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	120.6300	0.000	1	124.8168	0.509	75	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8348	0.508	69	124.8168	0.509	75	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HN)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]HN){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6432	0.497	4	125.6432	0.247	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CClCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CClCH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6450	0.651	2	124.6450	0.423	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]O)2(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0720	0.000	1	124.7708	0.440	21	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	N[5](C[5]C[5,6a]O)2(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	123.7850	0.000	1	124.7708	0.440	21	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8113	0.673	18	124.7708	0.440	21	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7270	0.000	1	124.7708	0.440	21	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CHHN)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CHHN){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9760	0.280	2	124.9760	0.078	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CHHO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CHHO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5645	0.163	2	124.5645	0.027	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CHHP)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CHHP){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4237	0.618	4	124.4237	0.382	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CHHS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CHHS){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6315	0.176	2	124.6315	0.031	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CN[5]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CN[5]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7441	0.484	10	124.7441	0.234	10	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CN[5a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CN[5a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5626	0.267	8	124.5626	0.071	8	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CN[6]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CN[6]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5953	0.368	4	124.5953	0.135	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CN[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CN[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9235	0.514	2	124.9235	0.264	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CSiHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CSiHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7575	0.083	2	124.7575	0.007	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O){3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCHH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	125.2990	0.000	1	125.2990	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O){3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CC[6a]HH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	126.0430	0.000	1	126.0430	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O){3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CH3){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	125.6400	0.000	1	125.6400	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O){1|C<3>,1|N<2>,1|O<1>}	N[5](C[5]C[5,6a]O)2(CCHH){2|N<2>}	O(C[5]C[5,6a]N[5])	125.5440	0.328	6	125.5676	0.094	7	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	125.7090	0.000	1	125.5676	0.094	7	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CC[6a]HH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	125.1410	0.000	1	125.1410	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]S[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]S[6a])(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|S<2>}	N[5](C[5]C[5,6a]O)2(CCHH){2|S<2>}	O(C[5]C[5,6a]N[5])	126.3970	0.279	2	126.3970	0.078	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.5520	0.000	1	125.5520	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CCCH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2488	0.425	4	125.2488	0.181	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	122.3858	0.401	4	122.3858	0.161	4	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	124.2185	1.387	2	124.2185	1.923	2	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)(C[5]N[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(C[5]N[5,6a]O)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	126.0120	0.000	1	126.0120	0.000	1	124.7983	0.452	871	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[3]C[3]2C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[3]C[3]2C){2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.7195	0.527	4	124.7195	0.278	4	124.8863	0.311	6	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[3]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[3]C[3]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[3]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[3]C[3]2H){3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.2200	0.622	2	125.2200	0.387	2	124.8863	0.311	6	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[4]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[4]C[4]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[4]C[4]2H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.3697	0.397	4	124.3697	0.158	4	124.3697	0.158	4	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2C){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.1805	1.003	2	125.1805	1.007	2	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	124.6404	0.423	10	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	124.0175	0.878	2	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	123.6735	0.944	2	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.0320	0.477	2	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.2485	0.173	2	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.2420	0.475	2	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2H){1|O<2>,3|C<3>,4|H<1>}	O(C[5]C[5,6a]N[5])	124.4265	0.019	2	124.4402	0.311	22	124.5019	0.372	24	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	125.3030	0.000	1	125.3030	0.000	1	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2C){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6a]N[5])	125.3832	0.851	10	125.3832	0.724	10	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2F)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|F<1>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2F){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	124.9744	0.693	8	124.9744	0.481	8	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	124.2943	0.205	4	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	124.6086	0.770	24	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	124.4993	0.364	4	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.5675	0.835	4	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.4260	0.240	2	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,2|C<3>,2|H<1>,3|O<2>}	O(C[5]C[5,6a]N[5])	125.2015	0.569	2	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	121.6577	1.562	3	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	126.1497	1.362	3	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|O<2>}	O(C[5]C[5,6a]N[5])	124.5397	0.476	4	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|C<4>,2|C<3>,2|H<1>,3|O<2>}	O(C[5]C[5,6a]N[5])	125.0675	0.411	4	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5])	124.9805	0.763	2	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.5942	0.682	26	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.2155	0.212	4	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]O)2(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	125.2811	1.016	14	125.0136	1.105	100	125.0445	1.022	119	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:P-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]P)(O)	N[5](C[5]C[5,6a]O)2(POOS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]P)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(POOS){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6502	0.378	4	124.6502	0.143	4	124.6502	0.143	4	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]O)2(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3750	0.932	2	125.3750	0.869	2	125.3750	0.869	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:Si-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]Si)(O)	N[5](C[5]C[5,6a]O)2(SiC3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6,6a])(N[5]C[5]Si)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(SiC3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.8730	0.000	1	125.8730	0.000	1	126.4170	0.592	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:Si-4:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]Si)(O)	N[5](C[5]C[5,6a]O)2(SiC3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]Si)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(SiC3){2|C<3>}	O(C[5]C[5,6a]N[5])	126.9610	0.000	1	126.9610	0.000	1	126.4170	0.592	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	Se[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O)	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](Se[5]C[5,6a]O)(C[5]C[5,6a]O)(CC3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.4720	0.000	1	125.4720	0.000	1	125.4720	0.000	1	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5a]C)(N[5]C[5,5a]C)(O)	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]C)(N[5]C[5,5a]C)(O){1|C<3>,1|S<2>}	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(CCHH){1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	126.7810	0.000	1	126.7810	0.000	1	126.1527	0.632	7	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5a]C[5])(N[5]C[5,5a]C)(O)	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]C[5])(N[5]C[5,5a]C)(O){1|S<2>,3|C<3>}	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(CCHH){1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	125.7433	0.360	3	125.7433	0.129	3	126.1527	0.632	7	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5a]C[5])(N[5]C[5,5a]C)(O)	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]C[5])(N[5]C[5,5a]C)(O){1|S<2>,3|C<3>}	N[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]O)(CCHH){1|S<2>,3|C<3>}	O(C[5]C[5]N[5])	125.0580	0.000	1	125.0580	0.000	1	126.1527	0.632	7	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5a]O)(N[5]C[5,5a]C)(O)	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5a]O)(N[5]C[5,5a]C)(O){1|C<3>,1|S<2>}	N[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]O)(CCHH){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	O(C[5]C[5]N[5])	127.0000	0.001	2	127.0000	0.000	2	126.1527	0.632	7	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCCH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.7785	0.532	2	126.7785	0.284	2	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.4212	0.976	9	126.4212	0.953	9	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]CH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.8290	0.000	1	123.8290	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.5542	1.516	20	124.5542	2.299	20	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.9839	1.110	29	124.9839	1.232	29	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHO){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.7970	0.000	1	126.7970	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|Cl<1>,3|C<3>}	O(C[5]C[5]N[5])	121.5060	0.000	1	122.5293	0.586	4	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	122.8703	0.425	3	122.5293	0.586	4	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){2|C<3>,2|S<2>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.8050	0.000	1	125.8050	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.7330	0.000	1	123.7147	0.201	3	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.1540	0.000	1	123.7147	0.201	3	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.2570	0.000	1	123.7147	0.201	3	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]O)(CCHH){3|C<3>}	O(C[5]C[5]N[5])	123.4365	0.286	2	123.4365	0.082	2	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a])(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.4830	0.000	1	124.4830	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6])(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.4540	0.000	1	123.4540	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCCH){1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	127.2970	0.000	1	127.2970	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	126.2677	0.258	12	126.2677	0.067	12	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	126.4970	0.380	5	126.4970	0.144	5	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	126.0810	0.011	2	126.3106	0.240	22	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	126.3587	0.511	19	126.3106	0.240	22	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	125.8570	0.000	1	126.3106	0.240	22	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	125.7990	0.000	1	125.7990	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCCH){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.2742	0.560	10	127.2742	0.314	10	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.2337	0.510	34	127.2337	0.260	34	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5]HH){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.1810	0.000	1	127.1810	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5a]HH){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.3800	0.370	3	127.3800	0.137	3	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.2062	0.744	26	127.2062	0.554	26	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|Cl<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.1180	0.000	1	127.1872	0.640	11	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	127.1941	0.843	10	127.1872	0.640	11	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHS)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHS){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	128.1150	0.000	1	128.1150	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CN[6]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CN[6]HH){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	126.8860	0.000	1	126.8860	0.000	1	126.1808	2.116	202	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.2750	0.000	1	124.2750	0.000	1	124.2750	0.000	1	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]N)(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<2>,1|N<3>}	O(C[5]C[5]N[5])	125.6810	0.000	1	125.6810	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2)(N[5]C[5]C)(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5]O)2(CH3){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.0750	0.000	1	126.0750	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]C[5]C)(O){1|Br<1>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){2|Br<1>}	O(C[5]C[5]N[5])	126.6220	0.215	2	126.6220	0.046	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|Re<5>,1|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3){1|Re<5>,1|C<3>}	O(C[5]C[5]N[5])	124.1190	0.000	1	124.1190	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|N<2>}	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	128.5580	0.000	1	128.5580	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]N)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>}	N[5](C[5]C[5]N)(C[5]C[5]O)(CCHH){2|C<3>}	O(C[5]C[5]N[5])	123.8330	0.000	1	123.8330	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](C[5]C[5]O)2(CC3){1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	124.9580	0.000	1	125.6868	0.728	4	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CC3){2|C<3>}	O(C[5]C[5]N[5])	126.4550	0.000	1	125.6868	0.728	4	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC3){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6670	1.031	2	125.6868	0.728	4	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.6890	0.000	1	123.6890	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|Cl<1>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|Cl<1>,1|C<4>}	O(C[5]C[5]N[5])	124.6920	0.000	1	124.0053	1.077	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	123.1120	0.000	1	124.0053	1.077	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|N<3>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<4>,1|N<3>}	O(C[5]C[5]N[5])	123.7235	1.863	2	124.0053	1.077	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.3905	0.432	2	124.0053	1.077	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]Cl)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Cl)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|Cl<1>,1|C<4>}	O(C[5]C[5]N[5])	126.5180	0.000	1	126.5180	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]H)(C[5]C[5]O)(CC[6a]HN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){2|H<1>}	N[5](C[5]C[5]H)(C[5]C[5]O)(CC[6a]HN){2|H<1>}	O(C[5]C[5]N[5])	125.4820	0.000	1	125.4820	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|N<2>}	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	128.3590	0.000	1	128.2095	0.045	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|N<2>}	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	128.0600	0.000	1	128.2095	0.045	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	124.4830	0.136	2	124.5282	1.158	24	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){2|H<1>}	O(C[5]C[5]N[5])	124.9458	0.380	19	124.5282	1.158	24	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	121.9133	0.313	3	124.5282	1.158	24	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CCHN){2|H<1>}	O(C[5]C[5]N[5])	124.1250	1.479	2	124.1250	2.188	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CC[6]HH){2|H<1>}	O(C[5]C[5]N[5])	124.9275	0.250	2	124.9275	0.062	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	122.4780	0.000	1	122.4780	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.4370	0.000	1	125.4370	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,1|N<3>}	O(C[5]C[5]N[5])	126.5120	0.505	4	126.6301	0.198	7	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	126.7877	0.384	3	126.6301	0.198	7	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<3>,1|N<3>}	O(C[5]C[5]N[5])	126.7160	0.000	1	126.7160	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<4>,1|N<3>}	O(C[5]C[5]N[5])	126.4570	0.000	1	126.4570	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N[6])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	124.6590	0.000	1	124.6590	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]O)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,1|O<2>}	O(C[5]C[5]N[5])	125.8525	0.170	2	125.8525	0.029	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,1|N<3>}	O(C[5]C[5]N[5])	121.8457	0.632	4	121.8457	0.399	4	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CC[6a]HH){2|C<3>}	O(C[5]C[5]N[5])	124.1485	0.285	2	124.1485	0.081	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(CH3){2|C<3>}	O(C[5]C[5]N[5])	124.3995	0.527	4	124.5105	0.216	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CH3){2|C<3>}	O(C[5]C[5]N[5])	124.7325	0.315	2	124.5105	0.216	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){4|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5]N[5])	123.5550	0.000	1	123.5550	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|H<1>,1|N<2>,2|C<3>}	N[5](C[5]C[5]N)(C[5]C[5]O)(CC3){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	127.3590	0.000	1	127.3590	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CC3){2|C<3>}	O(C[5]C[5]N[5])	127.6290	0.000	1	127.6290	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	125.6585	0.293	2	124.7728	0.644	10	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,1|O<2>}	O(C[5]C[5]N[5])	123.5070	0.334	2	124.7728	0.644	10	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CCHH){2|C<3>}	O(C[5]C[5]N[5])	124.8995	0.382	6	124.7728	0.644	10	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<3>,1|N<3>}	O(C[5]C[5]N[5])	121.8920	0.000	1	121.8920	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CH3){2|C<3>}	O(C[5]C[5]N[5])	124.5075	0.547	6	124.5075	0.300	6	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]C)(CCHH){1|C<3>}	O(C[5]C[5]N[5])	125.4351	0.658	7	125.4351	0.433	7	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]C)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]C)(CH3){1|C<3>}	O(C[5]C[5]N[5])	125.6961	0.339	48	125.6961	0.115	48	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]H)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]H)(CCHH){1|C<3>}	O(C[5]C[5]N[5])	124.4580	0.000	1	124.4580	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	126.1900	0.000	1	126.1900	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	125.1340	0.199	2	125.1340	0.040	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	125.0235	0.583	2	125.0235	0.340	2	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|S<2>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|C<3>}	O(C[5]C[5]N[5])	125.6420	0.000	1	125.6420	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]C)(N[5]C[5]C)(O){1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(CH3){3|C<3>}	O(C[5]C[5]N[5])	125.5034	0.268	7	125.5034	0.072	7	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|C<3>,1|N<2>}	N[5](C[5]C[5]O)(C[5]N[5]N)(CCCH){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	128.6200	0.000	1	128.9080	2.136	3	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|C<4>,1|N<2>}	N[5](C[5]C[5]O)(C[5]N[5]N)(CCCH){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	129.0520	2.036	2	128.9080	2.136	3	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|H<1>,1|O<1>}	O(C[5]C[5]N[5])	127.3400	0.000	1	127.3400	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|H<1>,1|O<1>}	O(C[5]C[5]N[5])	128.1620	0.000	1	128.1620	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5a]C[5])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<4>,1|N<3>}	O(C[5]C[5]N[5])	125.5870	0.000	1	125.5870	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]O[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH){1|C<3>}	O(C[5]C[5]N[5])	126.0460	0.000	1	126.0460	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]O[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]O[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH){1|C<3>}	O(C[5]C[5]N[5])	125.9223	0.115	4	125.9223	0.013	4	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<3>}	O(C[5]C[5]N[5])	122.6243	0.488	3	122.6243	0.238	3	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]CH){1|C<3>}	O(C[5]C[5]N[5])	122.2980	0.000	1	122.2980	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH){1|C<3>}	O(C[5]C[5]N[5])	123.2970	0.000	1	123.2970	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]S[5]C)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<3>}	O(C[5]C[5]N[5])	122.9450	0.000	1	122.9450	0.000	1	125.2173	1.880	182	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5,6])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]N[5,5]N[5])	124.0680	0.000	1	124.0680	0.000	1	124.6842	0.186	5	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]N)(C[5]N[5,5]O)(CCHH)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]N)(C[5]N[5,5]O)(CCHH){1|C<3>,2|C<4>}	O(C[5]N[5,5]N[5])	124.9300	0.000	1	124.9300	0.000	1	124.6842	0.186	5	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CCHH)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CCHH){1|C<3>,2|C<4>}	O(C[5]N[5,5]N[5])	124.6860	0.000	1	124.6860	0.000	1	124.6842	0.186	5	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5,5]N[5])	125.2120	0.000	1	124.8685	0.236	2	124.6842	0.186	5	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]N[5,5]N[5])	124.5250	0.000	1	124.8685	0.236	2	124.6842	0.186	5	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CCHH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]N[5,6]N[5])	124.5140	0.000	1	124.5140	0.000	1	124.7070	0.074	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CC[6a]HH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CC[6a]HH){3|C<4>}	O(C[5]N[5,6]N[5])	124.9000	0.000	1	124.9000	0.000	1	124.7070	0.074	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)(C[5]N[5,6a]O)(CH3)	O(C[5]N[5,6a]N[5])	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]O)(C[5]N[5,6a]O)(CH3){2|C<3>}	O(C[5]N[5,6a]N[5])	126.2190	0.000	1	126.2190	0.000	1	126.2190	0.000	1	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C[6a])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>}	O(C[5]N[5]2)	125.6350	0.000	1	125.6350	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	123.4640	0.439	3	123.4640	0.193	3	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.9417	0.039	3	123.9417	0.002	3	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>}	O(C[5]N[5]2)	124.0615	0.235	2	124.0615	0.055	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.9660	0.301	2	123.9660	0.091	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.9693	0.085	3	123.9693	0.007	3	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]2)(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]N[5]2)	125.3755	0.293	2	125.3755	0.086	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]N)(C[5]N[5]O)(CCCH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|N<2>,2|H<1>}	N[5](C[5]C[5]N)(C[5]N[5]O)(CCCH){3|H<1>}	O(C[5]N[5]2)	124.1690	0.000	1	124.1690	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH){1|C<4>,2|H<1>}	O(C[5]N[5]2)	122.9750	0.071	2	122.9750	0.005	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	123.5920	0.000	1	124.2597	0.402	10	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|H<1>}	O(C[5]N[5]2)	125.1630	0.000	1	124.2597	0.402	10	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|H<1>,2|C<3>}	O(C[5]N[5]2)	124.0693	0.268	6	124.2597	0.402	10	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.8870	0.000	1	124.2597	0.402	10	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){2|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|H<1>,1|O<1>}	O(C[5]N[5]2)	125.5390	0.000	1	124.2597	0.402	10	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5]N[5]2)	124.9945	0.617	2	124.1585	0.333	8	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(C[5]N[5]2)	123.8820	0.195	2	124.1585	0.333	8	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.8787	0.129	4	124.1585	0.333	8	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){2|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|H<1>,1|O<1>}	O(C[5]N[5]2)	126.5990	0.000	1	126.5990	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|N<2>,2|H<1>}	O(C[5]N[5]2)	125.7330	0.000	1	125.7330	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]N)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>}	O(C[5]N[5]2)	125.7853	0.173	3	125.7853	0.030	3	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>}	O(C[5]N[5]2)	126.3750	0.000	1	126.3750	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	O(C[5]N[5]2)	127.5380	0.165	2	127.5380	0.027	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]N)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5]C[5]N)(C[5]N[5]O)(CCHH){1|C<3>,2|C<4>}	O(C[5]N[5]2)	124.3444	0.324	5	124.3444	0.105	5	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	124.3223	0.430	3	124.7712	1.097	5	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3){1|H<1>,2|C<3>}	O(C[5]N[5]2)	126.5640	0.000	1	124.7712	1.097	5	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3){1|H<1>,2|C<4>}	O(C[5]N[5]2)	124.3250	0.000	1	124.7712	1.097	5	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<4>,2|C<3>}	O(C[5]N[5]2)	124.9600	0.000	1	124.9365	0.001	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<4>,2|H<1>}	O(C[5]N[5]2)	124.9130	0.000	1	124.9365	0.001	2	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]N[5]2)	124.7963	0.575	4	124.9363	0.603	7	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>}	O(C[5]N[5]2)	125.7480	0.318	2	124.9363	0.603	7	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.8730	0.000	1	124.9363	0.603	7	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[6]N[5])(N[5]C[5]C)(O)	N[5](C[5]N[5]O)2(CH3)	O(C[5]N[5]2)	C[5](N[5]C[6]N[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]N[5]O)2(CH3){1|C<4>}	O(C[5]N[5]2)	127.8400	0.000	1	127.8400	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CHHO)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CHHO){1|C<3>,2|H<1>}	O(C[5]N[5]2)	123.7510	0.000	1	123.7510	0.000	1	124.6255	1.167	66	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]S)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]S)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<4>}	O(C[5]N[5]2)	123.7805	0.076	2	123.7805	0.006	2	123.7805	0.006	2	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:Si-4:	C[5]-3:	C[5](N[5]C[5]Si)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3)	O(C[5]N[5]2)	C[5](N[5]C[5]Si)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3){1|Si<4>,2|C<3>}	O(C[5]N[5]2)	124.4900	0.000	1	124.4900	0.000	1	124.4900	0.000	1	125.0414	1.257	1605	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[6a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]O){1|H<1>,1|N<2>,1|S<2>,5|C<3>}	O(C[5]C[5,5a]N[5])	125.6700	0.000	1	125.6700	0.000	1	125.6700	0.000	1	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O){1|N<2>,1|O<2>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){4|C<3>}	O(C[5]C[5,6a]N[5])	124.1830	0.000	1	124.1830	0.000	1	124.1830	0.000	1	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]CH)(C[5]C[5,6a]O){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.7550	0.000	1	125.7550	0.000	1	126.2741	0.626	7	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,5|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O){1|H<1>,1|N<2>,6|C<3>}	O(C[5]C[5,6a]N[5])	127.2580	0.000	1	127.2580	0.000	1	126.2741	0.626	7	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]HH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]HH)(C[5]C[5,6a]O){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.9210	0.000	1	124.9210	0.000	1	126.2741	0.626	7	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.5860	0.000	1	126.5860	0.000	1	126.2741	0.626	7	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,2|C<3>,2|N<2>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){1|H<1>,2|C<3>,2|N<2>}	O(C[5]C[5,6a]N[5])	126.4663	0.490	3	126.4663	0.240	3	126.2741	0.626	7	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	C[5]-3:N[5]-3:O-1:	C[5,6a]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C[6])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5])(N[5]C[5,6a]C[6])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]C[5]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	121.7565	0.183	2	121.7565	0.034	2	121.7565	0.034	2	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6a]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6])(C[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6])(C[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]C[5]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0060	0.000	1	125.0060	0.000	1	125.0060	0.000	1	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.7000	0.000	1	123.7000	0.000	1	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.4110	0.000	1	126.4110	0.000	1	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.1200	0.000	1	126.1200	0.000	1	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6540	0.000	1	125.6540	0.000	1	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(O){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.8280	0.000	1	125.8280	0.000	1	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.3725	0.069	2	126.3725	0.005	2	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|F<1>,1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	O(C[5]C[5]N[5])	128.3220	0.000	1	128.3220	0.000	1	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	127.9910	0.475	4	127.9910	0.225	4	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|H<1>,1|S<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	128.1920	0.223	2	128.1920	0.050	2	126.9377	1.937	14	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[4]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[4]C[5])(O)	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[4]C[5])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[4]C[4]N[4])(C[5]C[5]CH)(C[5]N[5]O){1|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	125.3910	0.646	2	125.3910	0.418	2	125.3910	0.418	2	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5a]C[5])(N[5]C[5]C)(O){1|N<2>,1|S<2>,4|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	124.3890	0.000	1	124.3890	0.000	1	124.5400	0.046	2	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(N[5]C[6a]C[5])(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HO)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5a]C[5])(N[5]C[6a]C[5])(O){1|N<2>,1|S<2>,2|C<3>,2|H<1>,2|O<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HO)(C[5]N[5]O){1|H<1>,1|O<2>,3|C<3>}	O(C[5]N[5]2)	124.6910	0.000	1	124.6910	0.000	1	124.5400	0.046	2	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5a]C[5])(N[5]C[6a]C[5])(O){1|N<2>,1|S<2>,2|C<3>,2|H<1>,2|O<2>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]O){1|O<2>,3|C<3>,3|H<1>}	O(C[5]N[5]2)	127.9990	0.000	1	127.9990	0.000	1	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[4]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[4]C[5])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]2)	127.6340	0.324	2	127.6340	0.105	2	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	128.9520	0.000	1	128.9520	0.000	1	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|O<1>,2|C<3>,3|H<1>}	O(C[5]N[5]2)	129.4460	0.000	1	129.4460	0.000	1	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	O(C[5]N[5]2)	128.0500	0.000	1	128.0500	0.000	1	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	128.8580	0.000	2	128.8580	0.000	2	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]O){3|C<3>,4|H<1>}	O(C[5]N[5]2)	125.6610	0.551	4	125.6610	0.303	4	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])2(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5]2)	126.7920	0.715	4	126.7920	0.512	4	127.3277	1.852	16	126.4462	2.989	46	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O){1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.6750	0.000	1	126.3033	2.144	3	125.8391	1.134	7	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O){1|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(H){1|I<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	126.6175	1.923	2	126.3033	2.144	3	125.8391	1.134	7	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O){2|O<2>,3|C<3>}	N[5](C[5,5]C[5,6a]2O[5])(C[5]C[5,6a]O)(H){5|C<3>}	O(C[5]C[5,6a]N[5])	125.3640	0.932	2	125.3640	0.869	2	125.8391	1.134	7	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.1430	0.000	1	125.1430	0.000	1	125.8391	1.134	7	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(H){2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	126.0930	0.000	1	126.0930	0.000	1	125.8391	1.134	7	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]O)(H){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.1170	0.170	2	126.1170	0.029	2	126.1170	0.029	2	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.4795	0.808	2	126.4795	0.653	2	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.2820	0.338	6	126.2477	0.090	8	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.1450	0.175	2	126.2477	0.090	8	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	125.8070	0.000	1	125.8070	0.000	1	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<2>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	126.1850	0.000	1	126.1270	0.007	2	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	126.0690	0.000	1	126.1270	0.007	2	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	125.3065	0.262	2	125.3065	0.069	2	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[6a]N[5a])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]N[5a])(C[5]C[5,6a]O)(H){6|C<3>}	O(C[5]C[5,6a]N[5])	126.1930	0.000	1	126.1930	0.000	1	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	127.3240	0.000	1	126.1482	0.348	8	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	125.9803	0.378	7	126.1482	0.348	8	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.0892	0.167	4	126.0892	0.028	4	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2782	0.961	4	125.2782	0.923	4	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.8290	0.000	1	125.8290	0.000	1	126.0089	0.343	33	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	P[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5]H)(O)	N[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5]H)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	124.0960	0.000	1	124.0960	0.000	1	124.4783	0.121	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	P[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5]H)(O)	N[5](P[5]C[5,6a]OO)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[5]H)(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](P[5]C[5,6a]OO)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6695	0.153	2	124.6695	0.024	2	124.4783	0.121	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:Br-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]Br)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]Br)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(Br){2|C<3>}	O(C[5]C[5,6a]N[5])	124.3287	0.315	3	124.3287	0.099	3	124.3287	0.099	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4433	0.488	25	124.4433	0.238	25	124.4433	0.238	25	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:I-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]I)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(I)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]I)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(I){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5127	0.987	9	124.5127	0.975	9	124.5127	0.975	9	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O)(H){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5,6]H)(O){1|C<4>,1|H<1>,1|N<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]C[5]N[5])	122.8090	0.083	2	122.8090	0.007	2	123.9297	3.771	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5,6]H)(O){1|O<2>,2|C<3>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	126.1710	0.000	1	126.1710	0.000	1	123.9297	3.771	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2)(N[5]C[5]H)(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.0840	0.810	2	123.0840	0.657	2	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.1080	0.000	1	126.2580	0.045	2	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.4080	0.000	1	126.2580	0.045	2	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	127.6780	0.000	1	125.4756	2.617	8	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	125.9625	0.786	4	125.4756	2.617	8	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	123.5580	1.793	2	125.4756	2.617	8	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.1610	0.000	1	125.4756	2.617	8	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){2|C<4>}	O(C[5]C[5]N[5])	127.1800	0.000	1	126.7700	0.336	2	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	126.3600	0.000	1	126.7700	0.336	2	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	124.4640	0.000	1	125.4050	0.678	3	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){2|C<4>}	O(C[5]C[5]N[5])	125.8755	0.168	2	125.4050	0.678	3	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.9300	0.000	1	124.9300	0.000	1	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|N<3>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	123.2765	0.179	2	123.2765	0.032	2	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]O)(N[5]C[5]H)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]O)(N[5]C[5]H)(O){1|O<2>,2|C<4>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	127.2020	0.000	1	127.2020	0.000	1	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.5860	0.000	1	124.5860	0.000	1	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5])(N[5]C[5]H)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]C[5]H)(O){2|C<3>,2|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(H){1|C<3>}	O(C[5]C[5]N[5])	128.0800	0.000	1	128.0800	0.000	1	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]H)(O)	N[5](C[5]N[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(H){1|H<1>,1|O<1>}	O(C[5]C[5]N[5])	129.6488	0.622	4	129.6488	0.386	4	126.0070	4.634	27	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]O)(H)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5,6]C[5])(N[5]C[5,6]H)(O){3|C<4>,4|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]N[5,5]O)(H){1|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]N[5])	125.4970	0.000	1	125.4970	0.000	1	125.4970	0.000	1	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5]H)(O)	N[5](C[5]C[5,5a]CC)(C[5]N[5,5a]O)(H)	O(C[5]N[5,5a]N[5])	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5]H)(O){1|C<4>,4|C<3>}	N[5](C[5]C[5,5a]CC)(C[5]N[5,5a]O)(H){2|C<3>}	O(C[5]N[5,5a]N[5])	129.1840	0.000	1	129.1840	0.000	1	128.7860	0.317	2	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5]H)(O)	N[5](C[5]C[5,5a]C[6a]C)(C[5]N[5,5a]O)(H)	O(C[5]N[5,5a]N[5])	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5]H)(O){5|C<3>}	N[5](C[5]C[5,5a]C[6a]C)(C[5]N[5,5a]O)(H){4|C<3>}	O(C[5]N[5,5a]N[5])	128.3880	0.000	1	128.3880	0.000	1	128.7860	0.317	2	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O){2|C<3>,2|H<1>,3|N<3>}	N[5](C[5,5]C[5,5,6]C[6a]N[5])(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5,6]N[5])	126.1825	0.586	2	126.1825	0.344	2	126.3727	0.184	4	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O){2|C<3>,2|H<1>,3|N<3>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5,6]N[5])	126.5630	0.250	2	126.5630	0.063	2	126.3727	0.184	4	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(H)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]H)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|S<2>}	O(C[5]N[5,6]N[5])	127.4950	0.000	1	127.4950	0.000	1	127.4950	0.000	1	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:C[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5,6]H)(C[5]N[5,6]C)(O)	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6]H)(C[5]N[5,6]C)(O){1|C<3>,1|C<4>,1|N<3>}	N[5](C[5,5,6]C[5,6]N[5,6]N[5])(C[5]C[5]O)(H){1|C<4>,1|O<2>,5|C<3>}	O(C[5]C[5]N[5])	125.2140	0.000	1	125.2140	0.000	1	125.2140	0.000	1	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]C)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]C)(O){1|H<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){2|C<4>,2|O<2>,4|H<1>}	O(C[5]C[5]N[5])	126.3670	0.000	1	126.3670	0.000	1	127.4180	3.442	8	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]H)(O){1|H<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|C<4>,6|H<1>}	O(C[5]C[5]N[5])	126.6470	0.000	1	125.9885	0.867	2	127.4180	3.442	8	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]H)(O){1|H<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	125.3300	0.000	1	125.9885	0.867	2	127.4180	3.442	8	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]H)(O){1|C<4>,2|O<2>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.9110	0.000	1	124.9110	0.000	1	127.4180	3.442	8	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]N[5]O)(O)	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]N[5]O)(O){1|H<1>,2|C<4>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	129.0222	0.697	4	129.0222	0.486	4	127.4180	3.442	8	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[4,5]H)(N[5]C[5]H)(O)	N[5](C[4,5]C[4]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[4,5]H)(N[5]C[5]H)(O){1|N<2>,2|C<4>}	N[5](C[4,5]C[4]2C[5])(C[5]N[5]O)(H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	O(C[5]N[5]2)	128.8020	0.000	1	128.8020	0.000	1	126.7323	3.226	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[4,5]H)2(O)	N[5](C[4,5]C[4,5]C[4]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[4,5]H)2(O){2|C<4>,2|H<1>}	N[5](C[4,5]C[4,5]C[4]H)(C[5]N[5]O)(H){2|C<4>,3|H<1>}	O(C[5]N[5]2)	125.6975	0.163	2	125.6975	0.027	2	126.7323	3.226	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5,6]C)(N[5]C[5,5,6]H)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5,6]C)(N[5]C[5,5,6]H)(O){2|C<4>,2|N<3>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	O(C[5]N[5]2)	126.7085	0.725	2	126.7085	0.525	2	126.0715	1.008	15	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5,6]H)2(O)	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5,6]H)2(O){2|C<3>,2|N<3>}	N[5](C[5,5,6]C[5,5,6]C[6,6]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	O(C[5]N[5]2)	125.8894	1.236	8	125.8894	1.528	8	126.0715	1.008	15	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5,6]H)2(O)	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5,6]H)2(O){2|C<3>,2|N<3>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	O(C[5]N[5]2)	126.1082	0.672	5	126.1082	0.452	5	126.0715	1.008	15	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(H){1|H<1>,1|N<3>,1|O<2>,3|C<4>}	O(C[5]N[5]2)	126.3020	0.421	3	126.3020	0.177	3	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	O(C[5]N[5]2)	127.6000	0.000	1	127.6000	0.000	1	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	126.2157	0.599	22	126.2157	0.359	22	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5]2)	126.7602	0.695	18	126.7602	0.482	18	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]N[5]2)	125.3630	0.000	1	126.2330	1.514	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	127.1030	0.000	1	126.2330	1.514	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]2)	129.5865	0.607	4	129.5865	0.368	4	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	O(C[5]N[5]2)	128.5920	0.000	1	128.8253	0.044	3	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	O(C[5]N[5]2)	128.9420	0.081	2	128.8253	0.044	3	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(C[5]N[5]2)	128.6085	0.209	2	128.6085	0.044	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	O(C[5]N[5]2)	128.9890	0.000	1	128.9890	0.000	1	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(H){1|N<3>,1|O<2>,2|C<4>,2|H<1>}	O(C[5]N[5]2)	125.3030	0.000	1	125.3030	0.000	1	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|C<4>,1|S<2>,4|H<1>}	O(C[5]N[5]2)	126.4720	0.000	1	125.4285	2.178	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(H){1|S<2>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	124.3850	0.000	1	125.4285	2.178	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H){2|C<4>,4|H<1>}	O(C[5]N[5]2)	125.6170	0.000	1	125.5505	0.009	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){2|C<3>,2|O<2>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(C[5]N[5]2)	125.4840	0.000	1	125.5505	0.009	2	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	O(C[5]N[5]2)	125.5458	0.442	6	125.5458	0.195	6	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<3>,1|N<3>,3|H<1>}	O(C[5]N[5]2)	125.4700	0.000	1	125.4700	0.000	1	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,5]N[5]N)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){4|N<3>}	N[5](C[5,5]C[5,5]N[5]N)(C[5]N[5]O)(H){1|C<3>,2|H<1>,2|N<3>}	O(C[5]N[5]2)	125.5365	0.450	4	125.5365	0.202	4	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)2(O)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)2(O){2|C<3>,2|O<2>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]N[5]2)	126.0620	0.000	1	126.0620	0.000	1	126.6116	1.549	73	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,3x6]C)(N[5]C[5,6,6]H)(O)	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,3x6]C)(N[5]C[5,6,6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]N[5]O)(H){2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]2)	126.9350	0.000	1	126.9350	0.000	1	125.9646	1.109	5	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6,6]H)2(O)	N[5](C[5,6,6]C[5,6,6]C[6]O[6])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6,6]H)2(O){1|C<3>,1|N<3>,2|O<2>}	N[5](C[5,6,6]C[5,6,6]C[6]O[6])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>}	O(C[5]N[5]2)	126.5810	0.081	2	126.5810	0.006	2	125.9646	1.109	5	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6,6]H)2(O)	N[5](C[5,6,6]C[5,6,6]N[6]O[6])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6,6]H)2(O){1|C<3>,1|N<3>,2|O<2>}	N[5](C[5,6,6]C[5,6,6]N[6]O[6])(C[5]N[5]O)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	124.8630	0.550	2	124.8630	0.303	2	125.9646	1.109	5	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5,6]N)(O){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,3|N<3>}	O(C[5]N[5]2)	129.2910	0.000	1	129.2910	0.000	1	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O(C[5]N[5]2)	128.8385	0.115	2	128.7683	0.067	7	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,3|C<4>,4|H<1>}	O(C[5]N[5]2)	128.7402	0.307	5	128.7683	0.067	7	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O(C[5]N[5]2)	127.5220	0.000	1	128.3588	0.665	8	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,2|C<4>,5|H<1>}	O(C[5]N[5]2)	128.4783	0.802	7	128.3588	0.665	8	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	O(C[5]N[5]2)	127.7790	0.000	1	127.7790	0.000	1	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]N)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(C[5]N[5]2)	129.2187	1.117	3	129.2187	1.247	3	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5]S)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5]S)(O){1|O<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(H){1|O<1>,1|S<4>,2|C<4>,4|H<1>}	O(C[5]N[5]2)	128.9430	0.126	2	128.9430	0.016	2	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)2(O)	N[5](C[5,6]C[5,6]C[6,6]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)2(O){2|C<3>,2|O<2>}	N[5](C[5,6]C[5,6]C[6,6]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]N[5]2)	125.6810	0.000	1	125.6810	0.000	1	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)2(O)	N[5](C[5,6]C[6,6a]C[5,6]O)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)2(O){2|C<3>,2|O<2>}	N[5](C[5,6]C[6,6a]C[5,6]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]N[5]2)	125.8120	0.000	1	125.8120	0.000	1	128.4314	1.147	24	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:Br-1:	C[5]-3:	C[5](N[5]C[5]Br)2(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br)	O(C[5]N[5]2)	C[5](N[5]C[5]Br)2(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	O(C[5]N[5]2)	129.2833	0.793	3	129.2833	0.628	3	129.2833	0.628	3	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]N[5]2)	128.8230	0.000	1	128.6574	0.029	5	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	O(C[5]N[5]2)	128.6160	0.166	4	128.6574	0.029	5	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	O(C[5]N[5]2)	129.8120	0.153	2	129.8120	0.023	2	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]N[5]2)	127.8640	1.153	2	127.2876	2.032	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|N<2>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<4>,1|N<2>}	O(C[5]N[5]2)	128.5510	0.000	1	127.2876	2.032	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]N[5]2)	129.0970	0.000	1	127.2876	2.032	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	O(C[5]N[5]2)	127.8220	0.000	1	127.2876	2.032	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<4>,2|H<1>}	O(C[5]N[5]2)	126.0975	1.071	4	127.2876	2.032	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HS)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<2>,1|S<2>,2|H<1>}	N[5](C[5]C[5]HS)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[5]N[5]2)	126.8960	0.000	1	126.8960	0.000	1	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|C<4>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	128.3860	0.273	8	128.3860	0.075	8	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	128.5000	0.000	1	128.5000	0.000	1	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]Co)(N[5]C[5]H)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]Co)(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Co<6>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	124.7057	0.302	4	124.7057	0.091	4	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]Cu)(N[5]C[5]H)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]Cu)(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Cu<4>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	125.1047	0.135	3	125.1047	0.018	3	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|N<2>,1|O<1>}	O(C[5]N[5]2)	129.3787	0.365	4	129.3787	0.133	4	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	129.0530	1.127	2	128.6455	0.735	4	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<3>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	128.2380	0.519	2	128.6455	0.735	4	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|N<3>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	128.9480	0.000	1	128.9480	0.000	1	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]S)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){1|S<4>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	128.2615	0.842	2	128.2615	0.709	2	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	O(C[5]N[5]2)	128.7660	0.809	3	128.7660	0.655	3	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	O(C[5]N[5]2)	128.0602	0.843	5	127.3276	2.040	7	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|C<4>,2|H<1>}	O(C[5]N[5]2)	125.4960	0.088	2	127.3276	2.040	7	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	126.3680	0.000	1	125.6282	1.536	47	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){1|H<1>,1|O<1>}	O(C[5]N[5]2)	128.0970	0.308	3	125.6282	1.536	47	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(H){3|H<1>}	O(C[5]N[5]2)	125.4388	1.092	43	125.6282	1.536	47	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	O(C[5]N[5]2)	128.1120	0.000	1	127.7068	2.018	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	128.3918	0.638	6	127.7068	2.018	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){2|C<3>,3|H<1>}	O(C[5]N[5]2)	124.7640	0.000	1	127.7068	2.018	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	126.1340	0.000	1	127.7068	2.018	9	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	129.3420	0.000	1	127.4340	7.281	2	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){2|H<1>,3|C<3>}	O(C[5]N[5]2)	125.5260	0.000	1	127.4340	7.281	2	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]Zn)(N[5]C[5]H)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]Zn)(N[5]C[5]H)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|Zn<4>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	125.7395	1.179	2	125.7395	1.389	2	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]N[5]2)	129.0090	0.000	1	129.0518	0.532	5	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]N[5]2)	129.0625	0.842	4	129.0518	0.532	5	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]N[5]2)	127.6540	0.000	1	127.6540	0.000	1	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|N<2>,4|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,5|C<3>}	O(C[5]N[5]2)	128.3870	0.000	1	128.3870	0.000	1	126.9571	3.181	121	126.4802	2.970	374	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NC){6|C<3>}	O(C[5]C[5,6a]N[5])	125.5362	0.838	27	125.5362	0.703	27	125.5191	0.685	28	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]O)(NC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(C[5]C[5,6a]O)(NC){1|C<2>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.0580	0.000	1	125.0580	0.000	1	125.5191	0.685	28	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6]O)(O)	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6]O)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6]C[5,6,6a]C[6a]C[6])(C[5]C[5,6a]O)(OC){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.8580	0.000	1	125.8580	0.000	1	126.1730	0.198	2	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]O)(O)	N[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]O)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6]C[5,6a]C[6]2)(C[5]C[5,6a]O)(OC){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	126.4880	0.000	1	126.4880	0.000	1	126.1730	0.198	2	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	126.6800	0.631	3	126.6800	0.399	3	126.0851	1.044	7	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]CN)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5]C[5,6a]CN)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6340	0.000	1	124.6340	0.000	1	126.0851	1.044	7	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	125.4870	0.916	2	125.9740	1.131	3	126.0851	1.044	7	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	126.9480	0.000	1	125.9740	1.131	3	126.0851	1.044	7	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:S-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a])	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(SC[6a]){2|C<3>}	O(C[5]C[5,6a]N[5])	123.9320	0.000	1	123.9320	0.000	1	123.9320	0.000	1	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(NW)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]N)(O){3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(NW){2|H<1>}	O(C[5]C[5]N[5])	125.4390	0.000	1	125.4390	0.000	1	125.4390	0.000	1	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]O)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.8450	0.000	1	125.8450	0.000	1	125.8450	0.000	1	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5,6]O)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5,6]O)(OC)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5,6]O)(O){1|S<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5,6]O)(OC){2|C<4>,4|H<1>}	O(C[5]N[5,6]N[5])	126.8420	0.000	1	126.8420	0.000	1	126.8420	0.000	1	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:C[5]-3:O-1:	C[6]-4:C[5]-3:Se[5]-2:	C[5]-3:	C[5](N[5]Se[5]C[6])(C[5]C[5]N)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(Se[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]Se[5]C[6])(C[5]C[5]N)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(Se[5]C[5]){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.1630	0.000	1	125.1630	0.000	1	125.1630	0.000	1	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC){1|C<4>,1|O<1>}	O(C[5]N[5]2)	128.1370	0.000	1	128.1370	0.000	1	127.4902	0.688	20	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(NC){1|H<1>,1|O<1>}	O(C[5]N[5]2)	127.4562	0.838	19	127.4562	0.702	19	127.4902	0.688	20	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5]O)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH)	O(C[5]N[5]2)	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH){1|O<2>,2|H<1>}	O(C[5]N[5]2)	126.2250	0.000	1	126.2250	0.000	1	126.7047	0.548	3	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5]O)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(OH)	O(C[5]N[5]2)	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(OH){1|C<4>,1|H<1>,1|O<2>}	O(C[5]N[5]2)	126.9445	0.866	2	126.9445	0.750	2	126.7047	0.548	3	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[6]-4:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6]N[5])(N[5]C[5]C)(O)	N[5](C[6]C[6]2H)(C[5]N[5]O)(N[5]C[5])	O(C[5]N[5]2)	C[5](N[5]C[6]N[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6]C[6]2H)(C[5]N[5]O)(N[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	128.0220	0.000	1	128.0220	0.000	1	128.0220	0.000	1	126.2824	1.484	66	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<2>,2|C<4>}	N[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCO){1|C<3>,1|N<2>}	O(C[5]C[5,5a]N[5])	126.4660	0.000	1	126.4660	0.000	1	126.4660	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5a]C[5a,5a]C[5,5a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(C[6a]C[6a]2)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5a,5a]C[5,5a])(N[5]C[6a]C[5])(O){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,5a]N[5])	125.8480	0.000	1	125.8480	0.000	1	125.8480	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	B[3x6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O)	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O){1|Cl<1>,1|O<1>,2|C<3>,3|N<3>}	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2{8|C<3>}	O(C[5]C[5,6a]N[5])	125.7890	0.932	2	125.3297	0.969	4	125.3297	0.969	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	B[3x6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O)	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[3x6]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|N<3>}	N[5](B[3x6]N[5a,6,6]3)(C[5]C[5,6a]O)2{8|C<3>}	O(C[5]C[5,6a]N[5])	124.8705	1.092	2	125.3297	0.969	4	125.3297	0.969	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(O)	N[5](C[4]C[4,6]C[4]H)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[4]C[4,6]C[4]H)(C[5]C[5,6a]O)2{1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	123.9660	0.693	5	123.9660	0.480	5	123.9660	0.480	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6a])(O)	N[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,5]C[5,6a]2N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|S<4>,3|H<1>,6|C<3>}	O(C[5]C[5,6a]N[5])	123.8850	0.000	1	123.8850	0.000	1	125.3178	0.991	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6a])(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(C[6a]C[6a]2){1|Br<1>,3|H<1>,7|C<3>}	O(C[5]C[5,6a]N[5])	125.6760	0.682	4	125.6760	0.465	4	125.3178	0.991	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]N)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(NC[6a]C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]N)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(NC[6a]C){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.9580	0.000	1	124.9580	0.000	1	124.9580	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6a])(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O){1|N<2>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.5680	0.011	2	125.5680	0.000	2	125.5680	0.000	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[5])(O)	N[5](C[5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[5])(O){1|F<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6a]O)2{2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5])	126.6580	2.260	2	126.6580	5.107	2	126.6580	5.107	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O){1|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|C<4>,1|H<1>,8|C<3>}	O(C[5]C[5,6a]N[5])	125.4900	0.000	1	125.9453	0.286	4	125.9453	0.286	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O){1|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,8|C<3>}	O(C[5]C[5,6a]N[5])	126.0520	0.000	1	125.9453	0.286	4	125.9453	0.286	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O){1|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,8|C<3>}	O(C[5]C[5,6a]N[5])	126.1195	0.760	2	125.9453	0.286	4	125.9453	0.286	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCC){6|C<3>}	O(C[5]C[5,6a]N[5])	125.5380	0.000	1	125.5380	0.000	1	124.8856	0.721	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH){6|C<3>}	O(C[5]C[5,6a]N[5])	125.5220	0.316	3	125.5220	0.100	3	124.8856	0.721	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NHH){6|C<3>}	O(C[5]C[5,6a]N[5])	124.0317	0.387	3	124.0317	0.150	3	124.8856	0.721	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[5a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[5a])(O){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O){1|N<2>,7|C<3>}	O(C[5]C[5,6a]N[5])	123.8280	0.000	1	124.2005	0.105	4	124.2005	0.105	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[5a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[5a])(O){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5a]N[5a]S[5a])(C[5]C[5,6a]O){8|C<3>}	O(C[5]C[5,6a]N[5])	124.3247	0.255	3	124.2005	0.105	4	124.2005	0.105	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O){1|H<1>,6|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O){1|H<1>,1|N<2>,8|C<3>}	O(C[5]C[5,6a]N[5])	126.5870	0.000	1	126.5870	0.000	1	126.7640	0.244	6	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a]N[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C[6a])(O){1|H<1>,1|N<2>,5|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[6a]C[6a]N[6a])(C[5]C[5,6a]O){1|H<1>,8|C<3>}	O(C[5]C[5,6a]N[5])	126.7994	0.544	5	126.7994	0.296	5	126.7640	0.244	6	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCO){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6090	0.000	1	125.6090	0.000	1	125.4586	0.844	9	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(COO){2|C<3>}	O(C[5]C[5,6a]N[5])	126.3970	0.000	1	126.3970	0.000	1	125.4586	0.844	9	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]C[6,6]C)(C[5]C[5,6a]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]N[5])	124.4487	0.471	3	124.4487	0.222	3	125.4586	0.844	9	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6097	0.178	3	125.6097	0.032	3	125.4586	0.844	9	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH){2|C<3>}	O(C[5]C[5,6a]N[5])	126.9460	0.000	1	126.9460	0.000	1	125.4586	0.844	9	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]N[5,5]C[5]H)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]N[5,5]C[5]H)(C[5]C[5,6a]O)2{2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.5410	0.011	2	124.5410	0.000	2	124.8220	0.107	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O)	N[5](C[5]N[5,6]C[5]H)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]2)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]N[5,6]C[5]H)(C[5]C[5,6a]O)2{2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.1030	0.066	2	125.1030	0.004	2	124.8220	0.107	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]CF)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<2>,1|F<1>,1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CF)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.5080	0.000	1	124.5080	0.000	1	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.4230	0.000	1	125.6102	0.218	9	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.2390	0.000	1	125.6102	0.218	9	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|F<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.8660	0.000	1	125.6102	0.218	9	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.8273	0.384	6	125.6102	0.218	9	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){2|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.6730	0.000	1	126.0915	0.350	2	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){2|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]N[5])	126.5100	0.000	1	126.0915	0.350	2	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){2|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]N[5])	126.2348	0.195	4	126.2348	0.038	4	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]N[5])	126.2605	0.031	4	126.2605	0.001	4	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.6340	0.177	2	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|C<4>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.9250	0.000	1	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.7060	0.000	1	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.8813	0.162	6	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.6256	0.461	10	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.9650	0.000	1	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.8632	1.639	6	125.9847	0.839	27	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.0535	0.032	2	126.0535	0.001	2	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	128.3265	0.011	2	128.3265	0.000	2	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){2|H<1>,5|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.6350	0.000	1	124.6350	0.000	1	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,5|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.9380	0.000	1	126.9380	0.000	1	126.0205	0.802	53	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NCH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8760	0.000	1	124.8760	0.000	1	125.2578	0.216	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NC[6a]H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NC[6a]H){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3850	0.477	3	125.3850	0.227	3	125.2578	0.216	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O)	N[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]N[5a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(O){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5a]C[5a]N[5a])(C[5]C[5,6a]O){1|H<1>,1|N<2>,6|C<3>}	O(C[5]C[5,6a]N[5])	125.9160	0.000	1	125.9160	0.000	1	125.9160	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6,6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6,6]C[5])(O)	N[5](C[6,6]C[3x6]C[6,6]H)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6,6]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[6,6]C[3x6]C[6,6]H)(C[5]C[5,6a]O)2{1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.6125	1.413	4	125.6125	1.996	4	125.6125	1.996	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[6]C[6,6a]C[6]H)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6]C[6,6a]C[6]H)(C[5]C[5,6a]O)2{1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.8493	0.724	10	124.8493	0.525	10	124.8493	0.525	10	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	P[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]P[5])(O)	N[5](P[5]C[5,6a]C[6a]Pd)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]P[5])(O){1|Pd<4>,1|H<1>,5|C<3>}	N[5](P[5]C[5,6a]C[6a]Pd)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,1|P<4>,6|C<3>}	O(C[5]C[5,6a]N[5])	124.0870	0.000	1	124.0870	0.000	1	124.0870	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCO){2|C<3>}	O(C[5]C[5,6a]N[5])	125.1190	0.000	1	125.1190	0.000	1	124.4586	0.151	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]N){2|C<3>}	O(C[5]C[5,6a]N[5])	124.5750	0.000	1	124.5750	0.000	1	124.4586	0.151	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	O(C[5]C[5,6a]N[5])	124.0590	0.226	2	124.0590	0.051	2	124.4586	0.151	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CNO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.4660	0.209	3	124.4660	0.044	3	124.4586	0.151	7	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]S[5])(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]S[5])(O){1|H<1>,2|O<1>,4|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|N<3>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.0240	0.000	1	124.0240	0.000	1	124.0240	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	Se[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5,5]C[6a])(O)	N[5](Se[5,5]C[5,6a]2N[5])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5,5]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	N[5](Se[5,5]C[5,6a]2N[5])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O){1|H<1>,9|C<3>}	O(C[5]C[5,6a]N[5])	126.4065	0.593	2	126.4065	0.352	2	126.4065	0.352	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2)(N[5]C[5]C)(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.3070	0.000	1	123.3070	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.0110	0.000	1	125.0110	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CNO){2|C<4>}	O(C[5]C[5]N[5])	125.0780	0.000	1	125.0780	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	127.1550	0.744	2	127.1550	0.553	2	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<2>,2|H<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.6370	0.000	1	126.6370	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.5580	1.093	2	125.5580	1.195	2	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){2|H<1>}	O(C[5]C[5]N[5])	126.1095	0.278	2	126.1095	0.077	2	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	124.7390	0.000	1	124.7390	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	126.1610	0.701	2	126.1433	0.316	14	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){2|H<1>}	O(C[5]C[5]N[5])	126.1403	0.573	12	126.1433	0.316	14	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]C[6]H)(C[5]C[5]O)(COO){1|C<3>,1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	126.1035	0.329	2	126.1035	0.108	2	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|O<2>,2|H<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO){2|H<1>}	O(C[5]C[5]N[5])	125.7640	0.000	1	125.7640	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]C[5]C)(O){3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	128.2260	0.000	1	128.2260	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|N<2>,2|H<1>}	O(C[5]C[5]N[5])	126.8510	0.000	1	126.8510	0.000	1	126.0490	0.902	30	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]N[5])(N[5]C[5]C)(O)	N[5](CC[6,6]C[6a]H)(C[5]C[5,5]O)(C[5]N[5,5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]N[5])(N[5]C[5]C)(O){1|C<4>,1|N<2>,1|O<1>,2|C<3>}	N[5](CC[6,6]C[6a]H)(C[5]C[5,5]O)(C[5]N[5,5]O){1|C<4>,1|N<2>,1|N<3>}	O(C[5]N[5,5]N[5])	125.9660	0.000	1	125.9660	0.000	1	125.9660	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){2|C<4>,5|H<1>}	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CCO){1|H<1>,2|C<4>}	O(C[5]N[5,5]N[5])	126.7290	0.000	1	126.7290	0.000	1	126.7290	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,5]C[5,5]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(C[6a]C[6a]2)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]2)(N[5]C[6a]C[5])(O){2|H<1>,3|C<4>,4|C<3>}	N[5](C[5]C[5,5]CH)(C[5]N[5,5]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]N[5])	126.7845	0.278	2	126.7845	0.077	2	126.9543	0.125	3	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]N[5,5])(N[5]C[6a]C[5])(O)	N[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]O)(C[6a]C[6a]2)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,6a]N[5,5])(N[5]C[6a]C[5])(O){1|C<4>,6|C<3>}	N[5](C[5]N[5,5]C[6a]2)(C[5]N[5,5]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,7|C<3>}	O(C[5]N[5,5]N[5])	127.2940	0.000	1	127.2940	0.000	1	126.9543	0.125	3	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]HN)(C[5]N[5,5a]O)(C[6a]C[6a]2)	O(C[5]N[5,5a]N[5])	C[5](N[5,5a]C[5,5a]C[5a])(N[5]C[6a]C[5])(O){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5a]HN)(C[5]N[5,5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]N[5,5a]N[5])	128.0220	0.000	1	128.0220	0.000	1	128.2590	0.112	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(C[6a]C[6a]2)	O(C[5]N[5,5a]N[5])	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[6a]C[5])(O){1|H<1>,6|C<3>}	N[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]N[5,5a]N[5])	128.4960	0.000	1	128.4960	0.000	1	128.2590	0.112	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](N[5,6]C[5,6]N[6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]HO)(C[5]N[5,6]O)(C[6a]C[6a]2)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]N[6])(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]HO)(C[5]N[5,6]O)(C[6a]C[6a]2){1|N<3>,3|C<3>,3|H<1>}	O(C[5]N[5,6]N[5])	126.8140	0.000	1	126.8140	0.000	1	126.8140	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(C[5]C[5]H)(O)	N[5](C[4]C[4]2H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[4]C[5])(C[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[4]C[4]2H)(C[5]C[5]O)2{1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[5]C[5]N[5])	124.3500	0.735	2	124.6017	0.354	4	124.6017	0.354	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(C[5]C[5]H)(O)	N[5](C[4]C[4]2H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[4]C[5])(C[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[4]C[4]2H)(C[5]C[5]O)2{1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(C[5]C[5]N[5])	124.8535	0.518	2	124.6017	0.354	4	124.6017	0.354	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(O){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O){5|H<1>,6|C<3>}	O(C[5]C[5]N[5])	124.8630	0.000	1	124.8630	0.000	1	125.5853	2.242	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	O(C[5]C[5]N[5])	125.4430	0.000	1	125.4430	0.000	1	125.5853	2.242	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]O)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]O)(O){5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,2|O<2>,5|C<3>}	O(C[5]C[5]N[5])	127.7220	0.000	1	127.7220	0.000	1	125.5853	2.242	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]S[5]C)(O)	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]S[5]C)(O){1|N<3>,1|S<2>,2|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|H<1>,5|C<3>}	O(C[5]C[5]N[5])	124.3130	0.000	1	124.3130	0.000	1	125.5853	2.242	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O){1|H<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(COO){2|N<3>,6|H<1>}	O(C[5]C[5]N[5])	126.5150	0.000	1	126.5150	0.000	1	126.5150	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(O)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(O){1|N<3>,4|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,7|C<3>}	O(C[5]C[5]N[5])	126.8205	0.042	2	126.8205	0.002	2	127.2290	0.380	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]N[5]H)(O)	N[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]N[5]H)(O){1|C<4>,3|C<3>}	N[5](C[5,6]C[6]2N[5])(C[6a]C[6a]2)(C[5]C[5]O){1|Br<1>,1|C<4>,3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	127.6375	0.687	2	127.6375	0.471	2	127.2290	0.380	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[3,5]O)(O)	N[5](C[5]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[3,5]O)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	129.3920	0.000	1	129.3920	0.000	1	128.2074	2.154	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(O){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.6460	0.000	1	125.6460	0.000	1	128.2074	2.154	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(O){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,2|H<1>,5|C<3>}	O(C[5]C[5]N[5])	128.6480	0.141	2	128.6480	0.020	2	128.2074	2.154	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){1|Cl<1>,1|H<1>,3|C<3>}	N[5](C[5]N[5]ClH)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	O(C[5]C[5]N[5])	128.7030	0.000	1	128.7030	0.000	1	128.2074	2.154	5	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]H)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)2{1|N<3>,2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	122.5525	0.330	2	122.5525	0.109	2	127.1202	6.223	12	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]N)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]N)(O){1|O<1>,2|C<4>,2|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]O)2{1|N<3>,2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	127.2395	0.052	2	127.2395	0.003	2	127.1202	6.223	12	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]N[5]C)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]N[5]C)(O){1|H<1>,1|O<1>,3|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O){1|C<3>,3|C<4>,4|H<1>}	O(C[5]C[5]N[5])	126.0440	0.038	2	126.0440	0.001	2	127.1202	6.223	12	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]N[5]O)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]N[5]O)(O){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]N){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	128.6900	0.923	2	128.6900	0.853	2	127.1202	6.223	12	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]N[5]O)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]N[5]O)(O){1|H<1>,1|O<1>,3|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O){1|O<1>,3|C<4>,4|H<1>}	O(C[5]C[5]N[5])	129.0977	0.974	4	129.0977	0.949	4	127.1202	6.223	12	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[3,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O)	N[5](C[3,5]C[3]2C[5])(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[3,5]C[3]2C[5])(C[5]N[5]O)(COO){2|Cl<1>,1|C<3>,4|H<1>}	O(C[5]N[5]2)	131.7820	0.000	1	131.7820	0.000	1	131.7820	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[3,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[3,5]N)2(O)	N[5](C[3,5]C[3,5]C[3]C)(C[5]N[5]O)(NOO)	O(C[5]N[5]2)	C[5](N[5]C[3,5]N)2(O){3|C<4>}	N[5](C[3,5]C[3,5]C[3]C)(C[5]N[5]O)(NOO){1|C<4>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	128.7095	0.395	2	128.7095	0.156	2	128.7095	0.156	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[4,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[4,5]N)2(O)	N[5](C[4,5]C[4,5]C[4]C)(C[5]N[5]O)(NOO)	O(C[5]N[5]2)	C[5](N[5]C[4,5]N)2(O){4|C<4>}	N[5](C[4,5]C[4,5]C[4]C)(C[5]N[5]O)(NOO){1|N<3>,2|C<4>,2|H<1>}	O(C[5]N[5]2)	128.5720	0.372	2	128.5720	0.138	2	128.5720	0.138	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(N[5]C[5]C)(O)	N[5](C[4]C[4]2C)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[4]C[5])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[4]C[4]2C)(C[5]C[5]O)(C[5]N[5]O){3|C<4>,5|H<1>}	O(C[5]N[5]2)	125.8810	0.000	1	125.8810	0.000	1	125.8810	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,3x6]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,3x6]C)(N[5]C[5,6,6]H)(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[5,3x6]C)(N[5]C[5,6,6]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5]2)	126.5290	0.000	1	126.5290	0.000	1	126.5290	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|S<2>,4|H<1>}	O(C[5]N[5]2)	125.3840	0.000	1	125.3840	0.000	1	125.4977	0.695	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]H){1|C<3>,1|N<3>,3|C<4>}	O(C[5]N[5]2)	124.9085	0.685	2	124.9085	0.469	2	125.4977	0.695	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.6975	1.047	4	125.6975	1.096	4	125.4977	0.695	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C[6a])(N[5]C[5,5]C)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CC[3]O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(C[5]N[5]2)	125.9910	0.000	1	125.9910	0.000	1	125.4977	0.695	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5,5]N)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(NOO)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5,5]N)(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(NOO){1|C<4>,2|H<1>,2|N<3>}	O(C[5]N[5]2)	126.6220	0.000	1	126.6220	0.000	1	126.6220	0.000	1	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]O[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C[6a])(N[5]C[5,5]C)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]O[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5]2)	127.5720	0.000	1	127.5720	0.000	1	127.3925	0.064	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(N[5]C[5]C)(O)	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C[6a])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]N[5]2)	127.2130	0.000	1	127.2130	0.000	1	127.3925	0.064	2	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[3,5]C)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]N[5]O)(COO){1|C<3>,2|C<4>}	O(C[5]N[5]2)	126.6980	0.000	1	126.6980	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){3|H<1>}	O(C[5]N[5]2)	125.6250	0.000	1	125.6250	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO){3|H<1>}	O(C[5]N[5]2)	126.5230	0.000	1	126.5230	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|S<2>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	O(C[5]N[5]2)	126.3680	0.000	1	126.3680	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){3|H<1>}	O(C[5]N[5]2)	125.1100	0.000	1	125.1100	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<2>,1|S<2>,2|H<1>}	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	O(C[5]N[5]2)	126.1980	0.348	2	126.1980	0.121	2	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]S)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[3]O){1|S<4>,2|H<1>}	O(C[5]N[5]2)	127.6090	0.000	1	127.6090	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]S)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(COS){1|S<4>,2|H<1>}	O(C[5]N[5]2)	127.0087	0.052	3	127.0087	0.003	3	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){1|C<4>,2|H<1>}	O(C[5]N[5]2)	125.3990	0.000	1	125.3990	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CoH)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|Co<8>,2|H<1>}	N[5](C[5]C[5]CoH)(C[5]N[5]O)(CCO){1|C<3>,1|H<1>}	O(C[5]N[5]2)	127.2190	0.274	2	127.2190	0.075	2	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CNO){1|C<3>,2|H<1>}	O(C[5]N[5]2)	126.1828	0.206	5	126.1828	0.042	5	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(COO){1|C<4>,2|H<1>}	O(C[5]N[5]2)	126.3690	0.000	1	126.3690	0.000	1	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	126.3822	0.555	5	126.3890	0.247	6	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	126.4230	0.000	1	126.3890	0.247	6	126.4157	0.368	26	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(NCH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]N)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	127.9660	0.556	3	127.9660	0.309	3	127.9660	0.309	3	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){2|C<4>,2|H<1>,5|C<3>}	O(C[5]N[5]2)	126.0410	0.000	1	126.0410	0.000	1	127.2722	2.706	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5]2)	125.6900	0.000	1	125.6900	0.000	1	127.2722	2.706	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	O(C[5]N[5]2)	128.6790	0.376	2	128.6790	0.142	2	127.2722	2.706	4	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])2(O)	N[5](C[6]C[6]2H)(C[5]C[5]C)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])2(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]C)(C[5]N[5]O){1|O<1>,3|C<4>,4|H<1>}	O(C[5]N[5]2)	125.9150	1.462	2	125.9150	2.138	2	126.3029	0.982	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])2(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])2(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O){1|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5]2)	126.7815	0.695	2	126.4322	0.866	6	126.3029	0.982	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])2(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])2(O){2|H<1>,2|O<1>,4|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]O){1|O<1>,3|C<4>,4|H<1>}	O(C[5]N[5]2)	126.2575	1.077	4	126.4322	0.866	6	126.3029	0.982	8	126.0292	1.838	265	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(CC[6]HH)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(O){1|C<3>,1|N<3>,2|H<1>}	N[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(CC[6]HH){1|C<3>,1|N<2>}	O(C[5]C[5,5a]N[5])	126.0050	0.000	1	126.0050	0.000	1	126.0050	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,4|C<3>}	O(C[5]C[5,6]N[5])	126.0990	0.000	1	126.0990	0.000	1	126.9183	1.108	15	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|Si<4>,1|C<3>,1|C<4>,3|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	O(C[5]C[5,6]N[5])	125.2080	0.000	1	125.2080	0.000	1	126.9183	1.108	15	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]N[6,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]N[6,6])(N[5]C[5]C)(O){2|H<1>,3|C<4>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	124.9190	0.000	1	124.9190	0.000	1	126.9183	1.108	15	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	O(C[5]C[5,6]N[5])	127.3978	0.477	6	127.4590	0.269	11	126.9183	1.108	15	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]O[6])(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|O<2>}	O(C[5]C[5,6]N[5])	127.5324	0.613	5	127.4590	0.269	11	126.9183	1.108	15	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	O(C[5]C[5,6]N[5])	125.5000	0.000	1	125.5000	0.000	1	126.9183	1.108	15	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O){1|H<1>,1|N<2>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(CC[6a]HH){1|N<2>,1|N<3>,1|O<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.2690	0.000	1	125.2690	0.000	1	125.5350	0.181	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[5,6a]O)(CC[6a]HH){1|N<3>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.4120	0.000	1	125.4120	0.000	1	125.5350	0.181	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(CCHH){1|N<3>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.4430	0.000	1	125.4430	0.000	1	125.5350	0.181	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5,6a]O)(CC[6a]HH){3|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.3840	0.000	1	125.3840	0.000	1	125.5350	0.181	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5,6a]O)(CC[6a]HH){1|Br<1>,1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.0090	0.000	1	125.0090	0.000	1	125.5350	0.181	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)(CCHH){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	126.1140	0.141	2	126.1140	0.020	2	125.5350	0.181	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6])(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]C[6])(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]O)(C[6]C[6]2H){1|N<3>,2|C<4>,4|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.2650	0.000	1	125.2650	0.000	1	125.2650	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]S)(O)	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,5]S)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]2C[5])(C[5]C[5,6a]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.6530	0.000	1	124.6530	0.000	1	124.6530	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH){6|C<3>}	O(C[5]C[5,6a]N[5])	125.3520	0.621	19	125.4575	0.525	23	125.3552	0.719	25	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O){1|N<3>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CCHH){6|C<3>}	O(C[5]C[5,6a]N[5])	125.9585	1.063	4	125.4575	0.525	23	125.3552	0.719	25	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6]HH){6|C<3>}	O(C[5]C[5,6a]N[5])	123.0190	0.000	1	123.0190	0.000	1	125.3552	0.719	25	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(CC[6a]HH){6|C<3>}	O(C[5]C[5,6a]N[5])	125.3390	0.000	1	125.3390	0.000	1	125.3552	0.719	25	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2460	0.697	4	125.2460	0.486	4	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.8920	0.000	1	125.0510	0.501	7	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.3632	0.650	4	125.0510	0.501	7	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0360	0.000	1	125.0510	0.501	7	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|O<2>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9760	0.000	1	125.0510	0.501	7	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7863	0.683	3	124.7863	0.466	3	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2440	0.404	2	125.2440	0.164	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(CCHH){1|N<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.8850	0.000	1	124.8850	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(CCHH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.0570	0.000	1	125.0570	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH){1|N<2>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]N[5])	125.6980	0.000	1	125.5423	0.067	3	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH){2|C<4>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.4645	0.313	2	125.5423	0.067	3	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(CC[6a]HH){1|S<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.7440	0.000	1	125.7440	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[5a]H)(C[5]C[5,6a]O)(CCHH){1|S<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	126.0010	0.000	1	126.0010	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[5a]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|Cl<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[5a]O)(C[5]C[5,6a]O)(CCHH){1|O<2>,3|C<3>}	O(C[5]C[5,6a]N[5])	125.7170	0.000	1	125.7170	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(CCHH){4|C<3>}	O(C[5]C[5,6a]N[5])	124.6660	0.000	1	124.6660	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]O)(CH3){1|O<2>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]N[5])	125.8285	0.040	2	125.8285	0.002	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CCHH){4|C<3>}	O(C[5]C[5,6a]N[5])	125.7950	0.000	1	125.7950	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CH3){4|C<3>}	O(C[5]C[5,6a]N[5])	125.2750	0.055	2	125.2750	0.003	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,6a]N[5])	125.2677	0.544	3	125.2677	0.296	3	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCCH){4|C<3>}	O(C[5]C[5,6a]N[5])	124.7520	0.000	1	124.7520	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCHH){4|C<3>}	O(C[5]C[5,6a]N[5])	124.8470	0.000	1	124.8470	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,6a]N[5])	125.6055	0.135	2	125.6055	0.018	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]FF)(C[5]C[5,6a]O)(CBr2C)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,2|C<3>,2|F<1>}	N[5](C[5]C[5,6a]FF)(C[5]C[5,6a]O)(CBr2C){2|C<3>}	O(C[5]C[5,6a]N[5])	123.1730	0.000	1	123.1730	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC3){2|C<3>}	O(C[5]C[5,6a]N[5])	127.0990	0.072	2	127.0990	0.005	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.3551	0.774	14	124.3551	0.599	14	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|N<2>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	125.3140	0.000	1	125.3140	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]N[5]H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]N[5]H){2|C<3>}	O(C[5]C[5,6a]N[5])	126.6210	0.552	2	126.6210	0.304	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.2730	0.000	1	124.2730	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|N<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH){1|C<3>,1|N<2>}	O(C[5]C[5,6a]N[5])	124.3900	0.000	1	124.9810	0.275	3	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2765	0.161	2	124.9810	0.275	3	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|C<3>,1|N<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.8860	0.000	1	125.8075	1.698	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	126.7290	0.000	1	125.8075	1.698	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	126.0830	0.000	1	126.0830	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[5,5,6]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[5,5,6]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.2595	0.046	2	125.2595	0.002	2	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	125.7160	0.565	4	125.7160	0.319	4	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){1|O<2>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,6a]N[5])	125.1480	0.000	1	125.1480	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]C)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7040	0.000	1	124.7040	0.000	1	125.1604	0.721	72	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[4]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[4]C[4]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[4]C[4]2H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]N[5])	123.5670	0.000	1	123.5670	0.000	1	123.5670	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5])	125.2078	0.438	4	125.2520	0.152	6	125.2527	0.127	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(O){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5])	125.3405	0.404	2	125.2520	0.152	6	125.2527	0.127	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[5]C[6])(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6]C[6]2H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5])	125.2570	0.000	1	125.2570	0.000	1	125.2527	0.127	7	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.9700	0.000	1	124.9700	0.000	1	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0800	0.000	1	125.0800	0.000	1	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]C[6]H)(C[5]C[5,6a]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]N[5])	125.3580	0.000	1	125.3580	0.000	1	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	O(C[5]C[5,6a]N[5])	125.8670	0.434	8	125.8670	0.189	8	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	O(C[5]C[5,6a]N[5])	125.4570	0.000	1	125.4570	0.000	1	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.7730	0.000	1	124.7730	0.000	1	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]S)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.0300	0.000	1	124.0300	0.000	1	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]S)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	124.6190	0.232	4	124.6190	0.054	4	125.2822	0.469	18	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCCH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.9200	0.000	1	123.9200	0.000	1	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.6275	0.368	26	123.6275	0.136	26	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[5a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[5a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.2850	0.000	1	124.2850	0.000	1	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.0740	0.619	3	124.0740	0.383	3	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5])	124.0295	0.163	2	124.0295	0.027	2	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CClHH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CClHH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.0150	0.000	1	123.0150	0.000	1	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	124.0010	0.000	1	124.0010	0.000	1	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHO){2|C<3>}	O(C[5]C[5,6a]N[5])	123.6725	0.186	2	123.6725	0.035	2	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHS)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CHHS){2|C<3>}	O(C[5]C[5,6a]N[5])	122.8750	0.342	2	122.8750	0.117	2	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CN[5a]CH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,2|C<3>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CN[5a]CH){2|C<3>}	O(C[5]C[5,6a]N[5])	123.3830	0.000	1	123.3830	0.000	1	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]S[5]C)(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]S[5]C)(O){2|O<1>,3|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5])	122.8217	0.372	3	122.8217	0.139	3	123.5990	0.230	43	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6]S[5])(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6]S[5])(O){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6]C[6]2H){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6a]N[5])	124.4070	0.000	1	124.4070	0.000	1	124.4070	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,3x6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6,6]C)(N[5]C[5,3x6]C)(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6,6]C)(N[5]C[5,3x6]C)(O){1|C<4>,2|C<3>}	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]C[5]O)(CC[6a]CH){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.3640	0.000	1	124.3640	0.000	1	124.3640	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]C)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]C)(N[5]C[5,5]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5])	126.0560	0.000	1	126.0560	0.000	1	124.5570	1.687	3	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]C)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]C)(N[5]C[5,5]C)(O){1|Ru<11>,1|H<1>,3|C<4>}	N[5](C[5,5]C[5,5,6]C[5]H)(C[5]C[5]O)(CH3){1|Ru<11>,1|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5]N[5])	123.8520	0.000	1	123.8520	0.000	1	124.5570	1.687	3	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]C)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]C[5]Fe)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]C)(N[5]C[5,5]C)(O){1|Fe<10>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]Fe)(C[5]C[5]O)(CH3){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	123.7630	0.000	1	123.7630	0.000	1	124.5570	1.687	3	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6410	0.000	1	125.6410	0.000	1	127.0983	0.747	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(O){1|C<4>,2|O<2>}	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.2647	0.263	3	126.2647	0.069	3	127.0983	0.747	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5])(N[5]C[5,6]C)(O)	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]C[5,6]C)(O){4|C<3>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5]O)(CH3){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.5930	0.522	8	127.5930	0.273	8	127.0983	0.747	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.3330	0.000	1	125.3330	0.000	1	125.3330	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[3,5]C)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[3,5]C)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>}	O(C[5]C[5]N[5])	126.8570	0.000	1	126.8570	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]O)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]HH)(C[5]C[5]O)(CC[6a]HH){1|O<1>,2|C<4>}	O(C[5]C[5]N[5])	128.3810	0.000	1	128.3810	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]O)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5]O)(CC[6a]HH){1|O<1>,2|C<4>}	O(C[5]C[5]N[5])	128.0633	0.090	3	128.0633	0.008	3	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(CC3){3|C<3>}	O(C[5]C[5]N[5])	126.7080	0.059	2	126.7080	0.004	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5]C)(O){1|Ru<11>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(CH3){1|Ru<11>,1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	123.2030	0.000	1	123.3305	0.033	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(CH3){3|C<3>}	O(C[5]C[5]N[5])	123.4580	0.000	1	123.3305	0.033	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|S<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	125.5870	0.000	1	125.5870	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]Br)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Br)(N[5]C[5]C)(O){1|H<1>,1|O<2>,1|S<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|Br<1>,1|S<2>}	O(C[5]C[5]N[5])	126.5740	0.000	1	126.5740	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	125.3970	0.000	1	125.3970	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH){1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	125.8180	0.000	1	125.8180	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	126.1290	0.000	1	125.5975	0.565	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.0660	0.000	1	125.5975	0.565	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	127.1700	0.000	1	127.1700	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC3){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	124.8860	0.000	1	124.8860	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	124.8526	0.379	5	124.8526	0.144	5	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	124.1840	0.000	1	124.3720	0.071	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){1|O<2>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	124.5600	0.000	1	124.3720	0.071	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	124.2830	0.000	1	124.2830	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]Cl)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Cl)(N[5]C[5]C)(O){1|H<1>,1|O<2>,1|S<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,1|S<2>}	O(C[5]C[5]N[5])	126.5977	0.171	3	126.5977	0.029	3	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]Cl)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]Cl)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3){1|Cl<1>,1|C<3>}	O(C[5]C[5]N[5])	127.0340	0.284	2	127.0340	0.081	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]CH){1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	124.9270	0.000	1	124.9270	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5])	126.1830	0.000	1	126.1830	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|H<1>,2|O<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	124.4045	0.583	2	124.4045	0.340	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.4100	0.000	1	124.4100	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.3286	0.307	8	125.3286	0.094	8	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.6380	0.000	1	124.6380	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.1400	0.000	1	124.1400	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.2370	0.000	1	125.2370	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<3>,1|O<1>}	O(C[5]C[5]N[5])	125.3200	0.000	1	125.3200	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|H<1>,1|O<1>}	O(C[5]C[5]N[5])	126.1600	0.000	1	126.1600	0.000	1	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|H<1>,2|C<4>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	129.0885	0.465	4	129.0885	0.216	4	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){2|Cl<1>,1|C<4>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	128.6135	0.166	2	128.6135	0.028	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){2|Cl<1>,1|C<4>}	N[5](C[5]N[5]Cl2)(C[5]C[5]O)(CCCH){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	127.5015	0.062	2	127.5015	0.004	2	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]O)(N[5]C[5]C)(O)	N[5](C[5]N[5]HN)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]O)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|N<3>}	N[5](C[5]N[5]HN)(C[5]C[5]O)(CC3){1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	129.0563	0.812	4	129.0563	0.659	4	126.2424	2.887	60	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	124.6833	0.562	3	124.6833	0.316	3	125.5356	0.937	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]S)(O){1|Br<1>,1|C<3>,1|O<2>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	O(C[5]C[5]N[5])	126.9850	0.000	1	126.9850	0.000	1	125.5356	0.937	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]S)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.1710	0.000	1	125.1710	0.000	1	125.5356	0.937	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5]N[5])	126.0263	0.630	3	126.0263	0.397	3	125.5356	0.937	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[3x5]C)(C[5]N[5,5]O)(CH3)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[3x5]C[5])(N[5]C[5,5]C)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[3x5]C)(C[5]N[5,5]O)(CH3){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]N[5,5]N[5])	126.1750	0.000	1	126.1750	0.000	1	126.8933	0.613	3	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[3x5]C[5,5]H)(C[5]N[5,5]O)(CC[6a]HH)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[3x5]C[5,5]H)(C[5]N[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,3|C<4>}	O(C[5]N[5,5]N[5])	127.7280	0.000	1	127.7280	0.000	1	126.8933	0.613	3	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[3x5]C[5]H)(C[5]N[5,5]O)(CC[6a]HH)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[3x5]C[5]H)(C[5]N[5,5]O)(CC[6a]HH){2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5,5]N[5])	126.7770	0.000	1	126.7770	0.000	1	126.8933	0.613	3	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]S)(O){2|C<4>,5|H<1>}	N[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(SC[6a]OO){1|H<1>,2|C<4>}	O(C[5]N[5,5]N[5])	125.0610	0.000	1	125.0610	0.000	1	125.0610	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(N[5]C[5,5,6]C)(O)	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6,6]C[6])(N[5]C[5,5,6]C)(O){1|O<2>,2|C<4>,2|H<1>,2|N<3>}	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(C[5]N[5,6]N[5])	126.6570	0.000	1	126.6570	0.000	1	126.6570	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){1|O<2>,2|C<3>,2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	125.7315	0.465	2	125.7315	0.216	2	125.9369	0.179	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CHHO)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){3|N<3>,4|H<1>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CHHO){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5,6]N[5])	126.0485	0.090	2	126.0485	0.008	2	125.9369	0.179	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CN[5]HH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){1|C<4>,2|N<3>,4|H<1>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]N[5,6]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5,6]N[5])	125.9838	0.551	4	125.9838	0.304	4	125.9369	0.179	8	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CH3)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CH3){1|C<4>,1|H<1>,1|S<2>}	O(C[5]N[5,6]N[5])	127.6780	0.000	1	127.6780	0.000	1	127.6780	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[3,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[3,5]C)(C[5]N[5]O)(O)	N[5](C[3,5]C[3]2N[5])(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](N[5]C[3,5]C)(C[5]N[5]O)(O){1|C<4>,2|C<3>}	N[5](C[3,5]C[3]2N[5])(C[5]C[5]O)(CC3){1|C<3>,1|O<1>,2|C<4>}	O(C[5]C[5]N[5])	128.6352	0.198	4	128.6352	0.039	4	128.6352	0.039	4	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]C)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]C)(O){3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC3){6|C<3>}	O(C[5]C[5]N[5])	127.2165	0.091	2	127.2165	0.008	2	128.0520	0.956	4	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]N[5]O)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]N[5]O)(O){1|O<2>,2|C<4>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	128.8875	0.258	2	128.8875	0.067	2	128.0520	0.956	4	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6,6]C)(C[5]C[5,6]H)(O)	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6,6]C)(C[5]C[5,6]H)(O){1|C<3>,2|C<4>}	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.0380	0.000	1	125.0380	0.000	1	125.0380	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]Br)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]Br)(O){1|C<4>,2|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){1|Br<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0050	0.000	1	126.0050	0.000	1	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]C)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]C)(O){3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.4740	0.000	1	125.4740	0.000	1	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O){1|H<1>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	125.6290	0.582	4	125.6290	0.338	4	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O){1|C<4>,2|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.5787	0.123	4	124.5353	0.019	7	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]H)(O){1|H<1>,2|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]CH){1|O<1>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.4773	0.162	3	124.5353	0.019	7	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]I)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]I)(O){3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Cl<1>,1|H<1>,1|I<1>,3|C<3>}	O(C[5]C[5]N[5])	126.3780	0.000	1	126.3780	0.000	1	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]P)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]P)(O){3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|P<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6040	0.433	2	125.6040	0.187	2	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]S)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]S)(O){3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|S<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.1350	0.000	1	126.1350	0.000	1	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]Se)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]Se)(O){3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0005	1.012	2	126.0317	0.515	3	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:C[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]Se)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]Se)(O){3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|Se<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0940	0.000	1	126.0317	0.515	3	125.3779	0.575	20	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[3x5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[3x5]C)2(O)	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[3x5]C)2(O){2|C<4>,2|N<3>}	N[5](C[3x5]C[3x5]C[5]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(C[5]N[5]2)	125.5782	0.666	45	125.5782	0.444	45	125.5782	0.444	45	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6]C)(N[5]C[5,5,6]H)(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5,6]C)(N[5]C[5,5,6]H)(O){2|C<4>,2|N<3>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	O(C[5]N[5]2)	125.1870	0.059	2	125.1870	0.004	2	125.6600	0.751	134	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6]C)2(O)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5,6]C)2(O){2|C<4>,2|N<3>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(C[5]N[5]2)	125.6672	0.871	132	125.6672	0.759	132	125.6600	0.751	134	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(CH3){2|C<4>,4|H<1>}	O(C[5]N[5]2)	124.9457	0.753	3	124.9457	0.568	3	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	125.0692	0.496	18	125.0692	0.246	18	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	125.3260	0.000	1	125.3260	0.000	1	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	124.8168	0.397	9	124.8168	0.158	9	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5]2)	125.3791	0.668	13	125.3791	0.446	13	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(C[5]N[5]2)	125.5130	0.000	1	125.5130	0.000	1	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	124.9330	0.000	1	124.9330	0.000	1	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(CC3){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]N[5]2)	125.7785	0.087	2	125.7785	0.008	2	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CN[5]HH){1|S<2>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	125.7040	0.492	6	125.8229	0.490	12	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CN[5]HH){1|S<2>,2|H<1>,3|C<4>}	O(C[5]N[5]2)	125.9418	0.896	6	125.8229	0.490	12	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5]2)	125.8756	0.408	14	125.8756	0.167	14	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5]2)	125.5235	0.420	4	125.5235	0.177	4	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5]2)	125.1460	0.636	4	125.1460	0.404	4	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	126.2015	0.578	24	126.2015	0.334	24	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	125.8539	0.232	8	125.5156	0.525	205	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,3|C<4>}	O(C[5]N[5]2)	125.5036	0.734	194	125.5156	0.525	205	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	125.3860	0.948	3	125.5156	0.525	205	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.5135	0.774	2	125.5135	0.600	2	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[5a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[5a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.2990	0.262	2	125.2990	0.068	2	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	126.4260	0.068	2	126.4260	0.005	2	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.5742	0.506	16	125.5742	0.256	16	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.8672	0.983	1149	125.8675	0.968	1159	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5]2)	126.1650	0.754	8	125.8675	0.968	1159	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|H<1>,1|N<3>,3|C<4>}	O(C[5]N[5]2)	124.8840	2.469	2	125.8675	0.968	1159	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[6]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[6]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.9203	0.289	8	125.9203	0.084	8	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|N<3>,2|O<2>}	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	O(C[5]N[5]2)	125.7570	0.232	4	125.7570	0.054	4	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5]3)(C[5]N[5]O)(CC[6]HH)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5,5]C)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5]3)(C[5]N[5]O)(CC[6]HH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	O(C[5]N[5]2)	127.7330	1.667	4	127.7330	2.778	4	125.8001	0.889	1508	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5]N[5]2)	128.1140	0.000	1	128.2450	0.034	2	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,2|N<3>,2|O<1>}	O(C[5]N[5]2)	128.3760	0.000	1	128.2450	0.034	2	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O){1|C<4>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5]C[6])(C[5]N[5]O)(CH3){1|H<1>,2|C<4>,4|C<3>}	O(C[5]N[5]2)	125.6265	0.301	2	125.6265	0.090	2	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(C[5]N[5]2)	126.0415	0.218	2	126.0415	0.048	2	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CN[5]HH){3|C<4>,3|H<1>}	O(C[5]N[5]2)	125.9985	0.505	20	125.9985	0.255	20	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	O(C[5]N[5]2)	125.5135	1.404	4	125.7082	1.689	6	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	126.0975	1.442	2	125.7082	1.689	6	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5]2)	124.5960	0.000	1	124.5960	0.000	1	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[5,6]H)(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5]2)	124.7560	0.000	1	124.7560	0.000	1	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]N[5]2)	125.4005	1.199	2	125.3260	0.913	4	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	125.2515	1.132	2	125.3260	0.913	4	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	126.7490	0.000	1	126.7490	0.000	1	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	125.7235	0.697	2	125.7235	0.485	2	125.9243	0.834	41	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[4]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[4]C[5])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCHH){1|C<4>,1|O<1>}	O(C[5]N[5]2)	126.4810	0.000	1	126.4810	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]N[5]O)(CC3){1|C<3>,2|C<4>}	O(C[5]N[5]2)	125.2205	0.066	2	125.2205	0.004	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O){1|C<4>,3|C<3>}	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3){1|C<4>,4|C<3>}	O(C[5]N[5]2)	126.3950	0.000	1	126.3950	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC3){3|H<1>}	O(C[5]N[5]2)	126.5730	0.000	1	126.5730	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH){3|H<1>}	O(C[5]N[5]2)	125.5620	0.000	1	125.5620	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH){3|H<1>}	O(C[5]N[5]2)	124.5010	0.000	1	124.5010	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|H<1>,1|O<1>}	O(C[5]N[5]2)	128.4777	0.312	3	127.9120	1.345	4	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){3|H<1>}	O(C[5]N[5]2)	126.2150	0.000	1	127.9120	1.345	4	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]CH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]CH){1|H<1>,1|O<1>}	O(C[5]N[5]2)	127.3520	0.109	2	127.3520	0.012	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CN[5]HH){1|H<1>,1|O<1>}	O(C[5]N[5]2)	127.8315	0.510	4	127.8315	0.260	4	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]S)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|S<4>}	O(C[5]N[5]2)	128.0320	0.000	1	128.0320	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]2H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]2H)(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	125.9160	0.000	1	127.1490	3.041	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]2H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]2H)(C[5]N[5]O)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	O(C[5]N[5]2)	128.3820	0.000	1	127.1490	3.041	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	O(C[5]N[5]2)	127.8250	0.000	1	127.8250	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	126.0427	0.540	6	125.9065	0.246	13	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|H<1>,2|C<4>}	O(C[5]N[5]2)	125.7884	0.383	5	125.9065	0.246	13	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|C<4>,2|H<1>}	O(C[5]N[5]2)	125.7930	0.834	2	125.9065	0.246	13	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	125.7485	0.418	2	125.7485	0.175	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>}	O(C[5]N[5]2)	126.7570	0.704	2	126.4437	0.543	3	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]N[5]2)	125.8170	0.000	1	126.4437	0.543	3	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	125.5150	0.332	2	125.5150	0.110	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	127.0790	0.000	1	127.0790	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,2|H<1>}	O(C[5]N[5]2)	127.2130	0.000	1	127.2130	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|H<1>,2|C<4>}	O(C[5]N[5]2)	125.7580	0.000	1	126.3886	12.747	7	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	O(C[5]N[5]2)	128.0360	0.000	1	126.3886	12.747	7	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]N[5]2)	126.1852	4.277	5	126.3886	12.747	7	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(CCHH){1|C<4>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	128.0180	0.000	1	128.0180	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	O(C[5]N[5]2)	127.3310	0.569	7	127.3199	0.260	10	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	127.2940	0.446	3	127.3199	0.260	10	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	128.2700	0.000	1	128.2700	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	125.3580	0.000	1	125.3580	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	126.5510	0.000	1	126.3480	0.082	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	126.1450	0.000	1	126.3480	0.082	2	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5a]C[5])(N[5]C[5]C)(O){1|N<2>,1|S<2>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH){1|C<3>,2|H<1>}	O(C[5]N[5]2)	128.2630	0.000	1	128.2630	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	O(C[5]N[5]2)	127.3580	0.000	1	127.3580	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>}	O(C[5]N[5]2)	126.3010	0.000	1	126.3010	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|O<1>}	O(C[5]N[5]2)	128.4270	0.000	1	128.4270	0.000	1	126.7149	2.165	69	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]S)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO){1|C<3>,2|H<1>}	O(C[5]N[5]2)	126.7215	0.181	4	126.7215	0.033	4	126.2152	0.804	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	126.6780	0.263	4	126.6780	0.069	4	126.2152	0.804	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO)	O(C[5]N[5]2)	C[5](N[5]C[5a]C[5])(N[5]C[5]S)(O){1|N<2>,1|N<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(SCOO){1|C<3>,2|H<1>}	O(C[5]N[5]2)	126.5400	0.000	1	126.5400	0.000	1	126.2152	0.804	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<3>}	O(C[5]N[5]2)	124.6120	0.649	2	124.6120	0.421	2	126.2152	0.804	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(SC[6a]OO){2|H<1>,3|C<3>}	O(C[5]N[5]2)	125.2200	0.000	1	125.2200	0.000	1	126.2152	0.804	12	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:Si-4:	C[5]-3:	C[5](N[5]C[5]Si)2(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3)	O(C[5]N[5]2)	C[5](N[5]C[5]Si)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(SiC3){1|Si<4>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	125.4830	0.000	1	125.4830	0.000	1	125.4830	0.000	1	125.7723	1.128	2130	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[6]-4:S[5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6]S[5])(O)	N[5](C[6]C[5a,6]C[6]H)(S[5]C[5,6a]OO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6]S[5])(O){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	N[5](C[6]C[5a,6]C[6]H)(S[5]C[5,6a]OO)(C[5]C[5,6a]O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.1480	0.000	1	124.1480	0.000	1	124.1480	0.000	1	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[3x6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3x6]C[5])(C[5]N[5]O)(O)	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[3x6]C[5])(C[5]N[5]O)(O){2|Cl<1>,4|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]N[5]Cl2)(C[5]C[5]O){1|O<1>,4|C<4>,6|H<1>}	O(C[5]C[5]N[5])	129.1115	0.084	2	129.1115	0.007	2	129.1115	0.007	2	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:C[5]-3:O-1:	C[5,5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6])(C[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]O[5]O)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6])(C[5]C[5,5]C)(O){1|H<1>,2|O<2>,3|C<4>}	N[5](C[5,5]C[5,5]O[5]O)(C[6]C[6]2H)(C[5]C[5]O){4|H<1>,5|C<4>}	O(C[5]C[5]N[5])	125.9490	0.000	1	125.9490	0.000	1	125.9490	0.000	1	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[5])2(O)	N[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C[5])2(O){4|C<4>,6|H<1>}	N[5](C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(C[5]N[5]O){2|H<1>,7|C<4>}	O(C[5]N[5]2)	125.9370	0.000	1	125.9370	0.000	1	125.9370	0.000	1	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O[5]H)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]2)(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	N[5](C[5]C[5,6a]O[5]H)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,3|C<3>}	O(C[5]N[5]2)	128.1315	0.110	2	128.1315	0.012	2	128.1315	0.012	2	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]N[5]O){1|H<1>,3|C<4>,4|C<3>}	O(C[5]N[5]2)	125.1660	0.000	1	125.1660	0.000	1	125.1660	0.000	1	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O){1|H<1>,1|O<1>,1|O<2>,3|C<3>,4|C<4>}	O(C[5]N[5]2)	126.4390	0.000	1	125.9560	0.467	2	125.9560	0.467	2	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	4:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]N[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(C[5]N[5]2)	125.4730	0.000	1	125.9560	0.467	2	125.9560	0.467	2	126.7598	3.033	10	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	5:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	P[4,5]-5:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[4,5]H)(O)	N[5](P[4,5]C[5,6a]C[6a]C[4]O[4])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[4,5]H)(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](P[4,5]C[5,6a]C[6a]C[4]O[4])(C[5]C[5,6a]O)(H){1|H<1>,2|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	127.3680	0.000	1	126.9587	0.126	3	126.9587	0.126	3	126.9587	0.126	3	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	5:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	P[4,5]-5:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[4,5]H)(O)	N[5](P[4,5]C[5,6a]C[6a]C[4]O[4])(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]P[4,5]H)(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](P[4,5]C[5,6a]C[6a]C[4]O[4])(C[5]C[5,6a]O)(H){3|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5])	126.7540	0.000	2	126.9587	0.126	3	126.9587	0.126	3	126.9587	0.126	3	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	6:3:3:	3:	N[5]-3:C[5,6a]-3:O-1:	B[5x3,5x5,20x6]-6:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5,6a]C[5,6a]C[6a])(O)	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|B<5>,1|H<1>,1|O<1>,2|B<6>,2|C<3>,2|C<6>}	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(C[5]C[5,6a]O)2{2|C<3>,4|H<1>,5|B<6>}	O(C[5]C[5,6a]N[5])	124.9700	0.074	2	124.9700	0.005	2	125.3248	0.218	8	125.3248	0.218	8	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	6:3:3:	3:	N[5]-3:C[5,6a]-3:O-1:	B[5x3,5x5,20x6]-6:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5,6a]C[5,6a]C[6a])(O)	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|C<6>,1|H<1>,1|O<1>,2|C<3>,4|B<6>}	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5,6a]O)2{1|C<6>,2|C<3>,4|B<6>,5|H<1>}	O(C[5]C[5,6a]N[5])	125.0850	0.228	2	125.0850	0.052	2	125.3248	0.218	8	125.3248	0.218	8	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:3:1:	6:3:3:	3:	N[5]-3:C[5,6a]-3:O-1:	B[5x3,5x5,20x6]-6:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5,6a]C[5,6a]C[6a])(O)	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[5]C[5,6a]O)2	O(C[5]C[5,6a]N[5])	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,5|B<6>}	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(C[5]C[5,6a]O)2{2|C<3>,2|C<6>,3|B<6>,5|H<1>}	O(C[5]C[5,6a]N[5])	125.6220	0.499	4	125.6220	0.249	4	125.3248	0.218	8	125.3248	0.218	8	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|C<4>,1|H<1>,1|N<2>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.2105	0.029	2	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|C<4>,1|N<2>,2|C<2>,4|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	128.0800	0.000	1	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.1030	0.488	2	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|C<4>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.0830	0.000	1	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|H<1>,1|N<2>,1|S<2>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.9430	0.000	2	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.8560	0.226	2	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.0430	0.041	2	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|N<2>,1|S<2>,2|C<2>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.9240	0.000	1	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	127.5260	0.000	1	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){2|H<1>,3|C<4>,4|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.5812	0.407	4	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){2|H<1>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.9050	0.000	1	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){3|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.6250	0.000	1	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){7|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,5|C<3>}	O(C[5]C[5,5]N[5])	127.1017	0.349	3	127.0906	0.446	23	127.0906	0.446	23	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2C)(O){1|C<4>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0150	0.566	2	126.2113	0.276	3	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2C)(O){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5]N[5])	126.6040	0.000	1	126.2113	0.276	3	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2F)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2F)(O){1|N<3>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|F<1>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.5900	0.000	1	126.5900	0.000	1	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2N)(O){1|C<4>,1|F<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	127.6200	0.000	1	127.6200	0.000	1	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]2O)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]2O)(O){1|C<4>,1|O<2>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	128.4555	0.176	2	128.4555	0.031	2	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	O(C[5]C[5]N[5])	126.5712	0.718	4	127.2122	0.366	24	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5]N[5])	127.3067	0.492	15	127.2122	0.366	24	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	127.3170	0.000	1	127.2122	0.366	24	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.4725	0.686	4	127.2122	0.366	24	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CN)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	128.8140	0.000	1	128.0740	0.617	6	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CN)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.6740	0.126	2	128.0740	0.617	6	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CN)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	128.0940	1.049	3	128.0740	0.617	6	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CO)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CO)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<2>,1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	127.0840	0.000	1	127.3465	0.216	4	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CO)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CO)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	127.4340	0.527	3	127.3465	0.216	4	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CS)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CS)(O){1|C<4>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|S<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	127.2630	0.000	1	127.6243	0.131	3	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CS)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CS)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.8050	0.257	2	127.6243	0.131	3	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]ClC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]ClC)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|Cl<1>,1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	128.4510	0.000	1	128.4510	0.000	1	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.5950	0.123	4	126.5950	0.015	4	127.3139	0.568	49	127.2426	0.533	72	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]C[5])(C[5,5]C[5]3)(O){1|C<4>,1|N<2>,1|O<1>,2|C<3>,5|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	125.3390	0.000	1	124.7845	0.615	2	124.7845	0.615	2	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]C[5])(C[5,5]C[5]3)(O){1|O<1>,5|C<3>,5|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.2300	0.000	1	124.7845	0.615	2	124.7845	0.615	2	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]C)	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|C<4>,7|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]C){2|H<1>,5|C<3>}	O(C[5]C[5,5]N[5])	125.7120	0.000	1	125.7120	0.000	1	126.0445	0.221	2	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]H)	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]H){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.3770	0.000	1	126.3770	0.000	1	126.0445	0.221	2	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O)	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O){1|C<4>,3|C<3>}	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.1505	0.552	2	125.0023	0.193	6	125.0023	0.193	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O)	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O){1|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.2150	0.000	1	125.0023	0.193	6	125.0023	0.193	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O)	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O){1|N<2>,4|C<3>}	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,2|H<1>,2|N<2>,4|C<3>}	O(C[5]C[5]N[5])	124.7685	0.678	2	125.0023	0.193	6	125.0023	0.193	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O)	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CC)(O){1|N<3>,3|C<3>}	N[5](C[5,5]C[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|N<3>,1|P<3>,2|C<3>,5|C<4>}	O(C[5]C[5]N[5])	124.9610	0.000	1	125.0023	0.193	6	125.0023	0.193	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O)	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O){4|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.1170	0.000	1	124.3538	0.320	4	124.3538	0.320	4	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O)	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O){4|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,2|H<1>,5|C<3>}	O(C[5]C[5]N[5])	124.1810	0.000	1	124.3538	0.320	4	124.3538	0.320	4	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O)	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O){4|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.0585	0.415	2	124.3538	0.320	4	124.3538	0.320	4	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CC)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.4530	0.000	1	125.4530	0.000	1	125.6836	1.489	18	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<2>,1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	128.0145	0.063	2	128.0145	0.004	2	125.6836	1.489	18	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]Cl2)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]N[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]Cl2)(O){2|C<3>,2|N<2>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]N[6a]2)(C[5]C[5]O){2|Cl<1>,1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	127.9490	0.000	1	127.9490	0.000	1	125.6836	1.489	18	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){2|Cl<1>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.3500	0.000	1	125.0098	0.193	12	125.6836	1.489	18	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.9789	0.447	11	125.0098	0.193	12	125.6836	1.489	18	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[6a])(C[5]N[5,6a]CH)(O)	N[5](C[5,6a]N[5,6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[6a])(C[5]N[5,6a]CH)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]N[5,6a]N[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.3780	0.854	2	126.3780	0.730	2	125.6836	1.489	18	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[5]-3:N[3]-3:	C[5]-3:	C[5](N[5]C[5]N[3])(C[5]C[5]HH)(O)	N[5](C[5]C[5]O)2(N[3]C[3]2)	O(C[5]C[5]N[5])	C[5](N[5]C[5]N[3])(C[5]C[5]HH)(O){1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5]O)2(N[3]C[3]2){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.3062	0.193	6	124.3062	0.037	6	124.3062	0.037	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CC)(O)	N[5](C[5]C[5,5]S)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CC)(O){1|S<1>,2|C<3>,2|N<3>}	N[5](C[5]C[5,5]S)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	O(C[5]C[5]N[5])	123.3430	0.000	1	123.3430	0.000	1	124.3891	0.493	14	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.8780	0.000	1	124.3948	0.397	12	124.3891	0.493	14	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.1290	0.000	1	124.3948	0.397	12	124.3891	0.493	14	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O){1|O<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	123.3780	0.636	2	124.3948	0.397	12	124.3891	0.493	14	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	124.6217	0.410	8	124.3948	0.397	12	124.3891	0.493	14	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[5]C[5a]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){4|C<3>}	N[5](C[5]C[5a]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.3670	0.000	1	125.3670	0.000	1	124.3891	0.493	14	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.7905	0.036	2	123.7905	0.001	2	124.2335	1.448	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O)	N[5](C[5a]C[5a]S[5a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	N[5](C[5a]C[5a]S[5a])(C[5]C[5]O)2{2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.8490	0.795	2	123.8490	0.632	2	124.2335	1.448	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O){1|H<1>,1|N<2>,1|O<1>,2|S<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]O)2{1|S<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.5530	0.000	1	123.5530	0.000	1	124.2335	1.448	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]HS)(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]HS)(O){1|N<2>,1|O<1>,1|S<2>,2|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]O)2{1|S<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.5690	0.000	1	126.5690	0.000	1	124.2335	1.448	6	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.2290	0.000	1	123.9894	0.318	7	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.3920	0.000	1	123.9894	0.318	7	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.2440	0.000	1	123.9894	0.318	7	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	124.5700	0.000	1	123.9894	0.318	7	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O){1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.1960	0.000	1	123.9894	0.318	7	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]2H)(O){1|O<1>,2|H<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.1475	0.296	2	123.9894	0.318	7	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[5,6a]N[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	N[5](C[6a]C[5,6a]N[6a])(C[5]C[5]O)2{1|N<3>,2|C<3>,4|C<4>}	O(C[5]C[5]N[5])	123.6620	0.546	2	123.6620	0.298	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){2|H<1>,3|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]C)(C[5]C[5]O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.1640	0.000	1	125.1640	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.0870	0.185	2	124.0870	0.034	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.9850	0.000	1	124.9850	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|N<2>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]C[5]O){1|O<1>,2|C<3>,4|C<4>}	O(C[5]C[5]N[5])	124.1960	0.000	1	124.1960	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.3720	1.653	5	124.2371	1.539	13	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	123.5110	0.287	2	124.2371	1.539	13	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.5770	0.000	1	124.2371	1.539	13	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.0735	0.093	2	124.2371	1.539	13	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|Ru<10>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Ru<10>,1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.6170	0.000	1	124.2371	1.539	13	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|Ru<8>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Ru<8>,1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.4295	0.698	2	124.2371	1.539	13	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CN)(O){2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.2090	0.000	1	126.2090	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6,6a]C[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6,6a]C[6a])(C[5]C[5]O)2{1|N<3>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.2185	0.518	2	123.2185	0.269	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	123.5875	0.235	2	123.6455	0.142	8	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2{1|N<2>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.3250	0.180	2	123.6455	0.142	8	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.8347	0.430	4	123.6455	0.142	8	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a,6a]N[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<3>,1|N<2>,1|O<1>,2|H<1>}	N[5](C[6a]C[6a,6a]N[6a])(C[5]C[5]O)2{3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.3495	0.101	2	124.3495	0.010	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|N<3>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]N)(C[5]C[5]O){3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.5260	0.000	1	124.5260	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.1113	0.690	14	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	123.6030	0.518	3	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.8800	0.000	1	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.2800	0.175	4	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<3>,1|N<2>,1|O<2>,5|H<1>}	O(C[5]C[5]N[5])	123.7340	0.433	2	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<3>,1|N<2>,6|H<1>}	O(C[5]C[5]N[5])	123.6315	0.699	2	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.8508	0.263	4	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Cl<1>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.0655	0.071	2	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|F<1>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.5740	0.386	2	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.7010	0.462	2	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	123.7480	0.000	1	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	123.9927	0.501	15	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	123.8010	0.356	2	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.2630	0.676	3	123.9686	0.267	57	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]O)2{1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.7830	0.000	1	123.7830	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<3>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.6980	0.000	1	124.1575	0.422	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|N<2>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.6170	0.000	1	124.1575	0.422	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|O<2>,4|H<1>}	O(C[5]C[5]N[5])	126.3265	0.015	2	126.3265	0.000	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HS)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HS)(O){1|H<1>,1|O<1>,1|S<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{2|C<3>,2|S<3>,4|H<1>}	O(C[5]C[5]N[5])	125.0020	0.208	2	125.0020	0.043	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]RuH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]RuH)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Ru<10>,1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	120.1470	0.000	1	120.3267	0.140	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]RuH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]RuH)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|Ru<8>,1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	120.4165	0.482	2	120.3267	0.140	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.5210	0.393	2	125.5210	0.155	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.6520	0.000	1	126.2794	0.237	5	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	126.1863	0.509	4	126.2794	0.237	5	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	127.8400	0.000	1	127.8400	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(O){1|S<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.9280	0.317	2	125.9280	0.100	2	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(O){1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]N){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.5695	0.357	4	125.5695	0.128	4	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]O){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.5480	0.000	1	126.5480	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(O){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.3310	0.000	1	127.9373	0.282	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]O[5]CC)(O){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	128.2405	0.115	2	127.9373	0.282	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(O){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	127.3687	0.246	3	127.3687	0.060	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]CC)(O){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.5120	0.000	1	123.5120	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]CH)(O){1|N<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.4660	0.000	1	124.4660	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]CH)(O){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.5440	0.000	1	123.5440	0.000	1	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	122.9695	0.461	4	122.9695	0.213	4	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|N<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){1|Cl<1>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.5330	0.000	1	124.0208	0.146	8	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|N<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.9680	0.000	1	124.0208	0.146	8	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|N<2>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]N){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.1108	0.383	6	124.0208	0.146	8	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.5270	0.000	1	123.6487	0.387	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	123.7095	0.868	2	123.6487	0.387	3	124.3076	1.698	147	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	126.6770	0.000	1	126.6770	0.000	1	126.2697	0.954	3	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C){1|C<3>,1|C<4>,1|N<2>,1|N<3>,4|H<1>}	O(C[5]C[5]N[5])	125.1550	0.000	1	125.1550	0.000	1	126.2697	0.954	3	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H){1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	126.9770	0.000	1	126.9770	0.000	1	126.2697	0.954	3	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5]-4:O-1:	N[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O)	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,3|C<3>}	N[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.5305	0.664	2	125.5305	0.441	2	125.5305	0.441	2	124.5103	1.635	210	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(O){1|O<2>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]C[5]O){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.6480	0.000	1	124.6480	0.000	1	124.6480	0.000	1	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O){1|C<3>,1|N<2>,4|H<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.7620	0.000	1	124.7620	0.000	1	123.5698	0.427	11	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]C[5]HH)(O){1|N<2>,1|S<2>,4|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	123.5590	0.389	2	123.5590	0.151	2	123.5698	0.427	11	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]S[5]HH)(O)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]S[5]HH)(O){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O){1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.4235	0.601	8	123.4235	0.361	8	123.5698	0.427	11	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O)	N[5](C[6a]C[6,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[6a]C[6,6a]C[6a])(C[5,5]C[5]2O[5])(C[5]C[5]O){2|C<4>,3|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.5040	0.000	1	125.5040	0.000	1	125.5040	0.000	1	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5]N[5]H)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5]N[5]H)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5,6]C[5]C[6]2)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,3|C<3>,8|H<1>}	O(C[5]C[5]N[5])	126.4555	0.401	2	126.4555	0.161	2	126.4555	0.161	2	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	124.6390	0.000	1	125.0415	0.324	2	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5]N[5])	125.4440	0.000	1	125.0415	0.324	2	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.6860	0.000	1	126.6860	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5]N[5])	125.1750	0.000	1	125.6550	0.385	5	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.4705	0.385	2	125.6550	0.385	5	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.6840	0.000	1	125.6550	0.385	5	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.4750	0.000	1	125.6550	0.385	5	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.9560	0.000	1	125.6035	0.839	2	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){3|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.2510	0.000	1	125.6035	0.839	2	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]ClC)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]ClC)(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	128.3360	0.000	1	128.3360	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]FF)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]FF)(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,2|C<3>,2|F<1>,3|H<1>}	O(C[5]C[5]N[5])	128.8630	0.000	1	128.8630	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.8870	0.000	1	125.8870	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|H<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.5675	0.240	4	124.4622	0.099	5	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){2|C<3>,2|F<1>,4|H<1>}	O(C[5]C[5]N[5])	124.0410	0.000	1	124.4622	0.099	5	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|P<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.3910	0.000	1	125.5259	0.132	9	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.6930	0.000	1	125.5259	0.132	9	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.4230	0.294	3	125.5259	0.132	9	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.4540	0.348	2	125.5259	0.132	9	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.7360	0.764	2	125.5259	0.132	9	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|F<1>,4|H<1>}	O(C[5]C[5]N[5])	124.9160	0.000	1	124.5960	0.117	3	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){3|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){2|F<1>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.4360	0.284	2	124.5960	0.117	3	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HN)(O){1|O<2>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|N<3>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.9790	0.000	1	126.9790	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|O<2>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.6470	0.000	1	124.6470	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	127.8960	0.000	1	127.8960	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HS)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HS)(O){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|S<2>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	126.6945	0.257	2	126.6945	0.066	2	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]O){1|H<1>,3|C<3>,3|C<4>}	O(C[5]C[5]N[5])	126.4800	0.000	1	126.4800	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|H<1>,3|C<3>,3|C<4>}	O(C[5]C[5]N[5])	126.2150	0.000	1	126.2150	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]2)(C[5]S[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]S[5]CH)(C[5]C[5]O){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.4100	0.164	2	124.4100	0.027	2	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|H<1>,1|N<2>,2|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]S[5]H)(C[5]C[5]O){3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.2530	0.000	1	125.2530	0.000	1	125.6212	1.247	40	125.2214	1.720	55	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]CC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]CC)(O){1|C<3>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.4815	0.129	2	125.4815	0.017	2	125.6133	0.566	15	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]CH)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]CH)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(H){3|C<4>,5|H<1>}	O(C[5]C[5]N[5])	126.3347	0.360	4	126.3347	0.130	4	125.6133	0.566	15	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(H){1|Fe<10>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	126.0210	0.000	1	126.0210	0.000	1	125.6133	0.566	15	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]HH)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(H){1|C<4>,2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.2727	0.817	7	125.2727	0.668	7	125.6133	0.566	15	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]H)(C[5]C[5]HH)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]O)(H){1|C<4>,2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	124.9670	0.000	1	124.9670	0.000	1	125.6133	0.566	15	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]CO)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]CO)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){2|C<4>,4|H<1>,4|O<2>}	O(C[5]C[5]N[5])	125.7720	0.000	1	125.7720	0.000	1	125.6737	0.118	9	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){3|C<4>,7|H<1>}	O(C[5]C[5]N[5])	125.4040	0.199	2	125.5770	0.110	3	125.6737	0.118	9	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){4|C<4>,6|H<1>}	O(C[5]C[5]N[5])	125.9230	0.000	1	125.5770	0.110	3	125.6737	0.118	9	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O){1|C<4>,1|H<1>,2|O<2>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	126.0320	0.000	1	125.6132	0.163	4	125.6737	0.118	9	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]HH)(O){1|C<4>,1|H<1>,2|O<2>}	N[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]O)(H){1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.4737	0.356	3	125.6132	0.163	4	125.6737	0.118	9	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:1:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(C[5]C[5]HN)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]H)(C[5]C[5]HN)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|N<3>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	126.1070	0.000	1	126.1070	0.000	1	125.6737	0.118	9	125.6359	0.387	24	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	N[5](C[5,5]C[5,6a]C[3,5]O[5])(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){1|C<3>,1|C<4>}	N[5](C[5,5]C[5,6a]C[3,5]O[5])(C[5]C[5]O)(OC){2|C<3>,2|O<2>,3|C<4>}	O(C[5]C[5]N[5])	126.7280	0.222	2	126.7280	0.049	2	126.4220	0.152	4	126.2640	0.239	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){2|C<3>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OC){1|O<2>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	126.2410	0.000	1	126.2410	0.000	1	126.4220	0.152	4	126.2640	0.239	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){1|C<3>,1|C<4>}	N[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]O)(OH){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(C[5]C[5]N[5])	125.9910	0.000	1	125.9910	0.000	1	126.4220	0.152	4	126.2640	0.239	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5,6]O)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]O)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(OC){1|C<3>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	125.6320	0.000	1	125.6320	0.000	1	125.6320	0.000	1	126.2640	0.239	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[3x5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[3x5,6]C[6a])(C[5]N[5,5,6]CH)(O)	N[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[3x5,6]C[6a])(C[5]N[5,5,6]CH)(O){1|C<4>,1|S<2>,3|C<3>}	N[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[6a]C[6a]2)(C[5]C[5]O){3|C<4>,4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.2300	0.000	1	126.2300	0.000	1	126.2300	0.000	1	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[4,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[4,5]C[6a])(C[5]C[4,5]CC)(O)	N[5](C[4,5]C[4,5]C[4]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[4,5]C[6a])(C[5]C[4,5]CC)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[4,5]C[4,5]C[4]H)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|H<1>,6|C<4>}	O(C[5]C[5]N[5])	124.9585	0.032	2	124.9585	0.001	2	124.9585	0.001	2	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(O)	N[5](C[4]C[4]2H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[4]C[4]2H)(C[5]C[5]O)2{1|C<3>,1|N<3>,1|O<1>,5|H<1>}	O(C[5]C[5]N[5])	123.7915	0.695	2	123.7915	0.483	2	124.8873	3.844	3	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[4]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(C[5]N[5]CH)(O)	N[5](C[4]C[4]2C)(C[5]C[5]O)(C[5]N[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[4]C[5])(C[5]N[5]CH)(O){1|C<3>,1|O<1>,3|C<4>}	N[5](C[4]C[4]2C)(C[5]C[5]O)(C[5]N[5]O){3|C<4>,5|H<1>}	O(C[5]C[5]N[5])	127.0790	0.000	1	127.0790	0.000	1	124.8873	3.844	3	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]C){1|Fe<10>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	126.2025	0.037	2	126.2025	0.001	2	125.3132	0.704	5	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.4070	0.000	1	124.4070	0.000	1	125.3132	0.704	5	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HN)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HN)(O){1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CHO){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	O(C[5]C[5]N[5])	125.0000	0.000	1	125.0000	0.000	1	125.3132	0.704	5	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]S[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]S[5]HH)(O){1|O<1>,2|C<3>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5]O)(COO){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	O(C[5]C[5]N[5])	124.7540	0.000	1	124.7540	0.000	1	125.3132	0.704	5	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,5]N)(C[5]S[5]HH)(O)	N[5](C[5,5]C[5]2S[5])(C[5]C[5]O)(NCH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]N)(C[5]S[5]HH)(O){2|C<4>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]O)(NCH){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	123.9260	0.000	1	123.9260	0.000	1	123.9260	0.000	1	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[5a])(C[5]S[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5a]C[5a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[5a])(C[5]S[5]HH)(O){4|C<3>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5a]C[5a]2)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>,2|O<1>,3|N<3>}	O(C[5]C[5]N[5])	123.9660	0.000	1	123.9660	0.000	1	123.9660	0.000	1	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(O)	N[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.6560	0.000	1	124.6605	0.000	2	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(O)	N[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]HH)(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,5]C[5,5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.6650	0.000	1	124.6605	0.000	2	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]CC)(O)	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5]3)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,1|O<2>,2|C<4>,4|C<3>,5|H<1>}	O(C[5]C[5]N[5])	123.7055	0.667	2	123.7055	0.445	2	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|N<3>,1|O<2>,4|C<3>,7|H<1>}	O(C[5]C[5]N[5])	124.9170	0.000	1	124.9170	0.000	1	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O)	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|C<3>,2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	125.7230	0.000	1	125.3367	0.122	3	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O)	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,5]C[5]2O[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,3|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.1435	0.139	2	125.3367	0.122	3	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,4|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.5510	0.000	1	125.4290	0.030	2	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6a])(C[5]C[5]HH)(O){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,5]C[5]N[5]O[5])(C[6a]C[6a]2)(C[5]C[5]O){2|C<4>,4|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.3070	0.000	1	125.4290	0.030	2	124.8517	0.533	10	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,6]N)(C[5]S[5]CH)(O)	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]N)(C[5]S[5]CH)(O){2|C<4>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH){3|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.3770	0.000	1	125.3770	0.000	1	124.6130	0.293	4	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,6]N)(C[5]S[5]HH)(O)	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]N)(C[5]S[5]HH)(O){2|C<4>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.3583	0.223	3	124.3583	0.050	3	124.6130	0.293	4	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[5a])(C[5]O[5]HH)(O)	N[5](C[5,6]C[6]2O[5])(C[5a]N[5a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[5a])(C[5]O[5]HH)(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6]C[6]2O[5])(C[5a]N[5a]2)(C[5]C[5]O){1|N<2>,4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.0920	0.000	1	125.0920	0.000	1	125.0920	0.000	1	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]CC)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,4|C<4>,5|H<1>}	O(C[5]C[5]N[5])	126.1500	0.198	2	126.1500	0.039	2	126.0173	1.307	6	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[5]HH)(O){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]O[6])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.5530	0.000	1	125.5530	0.000	1	126.0173	1.307	6	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]C[6a]O[5]H)(O)	N[5](C[5,6]C[6]2O[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]C[6a]O[5]H)(O){2|C<4>,4|C<3>}	N[5](C[5,6]C[6]2O[5])(C[6a]C[6a]2)(C[5]C[5]O){3|C<3>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	127.0970	0.269	2	127.0970	0.072	2	126.0173	1.307	6	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(C[5]S[5]HH)(O)	N[5](C[5,6]C[6]2S[5])(C[6a]N[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C[6a])(C[5]S[5]HH)(O){2|C<4>,2|N<2>}	N[5](C[5,6]C[6]2S[5])(C[6a]N[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.0570	0.000	1	124.0570	0.000	1	126.0173	1.307	6	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[5a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(C[5]S[5]HH)(O)	N[5](C[5]C[6a]S[5]H)(C[5a]C[5a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5a]C[5])(C[5]S[5]HH)(O){1|H<1>,3|C<3>}	N[5](C[5]C[6a]S[5]H)(C[5a]C[5a]2)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>,2|N<3>}	O(C[5]C[5]N[5])	124.3665	0.101	2	124.3665	0.010	2	124.3665	0.010	2	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HO)(O)	N[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HO)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	127.2510	0.000	1	127.2510	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<3>,1|S<2>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.1800	0.000	1	125.3615	0.066	2	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){2|H<1>,4|C<3>}	N[5](C[5]C[5a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.5430	0.000	1	125.3615	0.066	2	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	O(C[5]C[5]N[5])	126.8450	0.000	1	126.8450	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<2>,1|N<3>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.1010	0.000	1	125.1010	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(O){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	O(C[5]C[5]N[5])	125.5190	0.000	1	125.5190	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]CO)(O){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.3850	0.000	1	125.3850	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[5]C[5a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){1|N<3>,4|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.3720	0.000	1	124.3720	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|C<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	O(C[5]C[5]N[5])	124.2170	0.000	1	124.7245	0.515	2	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.2320	0.000	1	124.7245	0.515	2	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){2|O<2>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.2720	0.000	2	125.4597	0.106	3	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(O){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.8350	0.000	1	125.4597	0.106	3	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]CH)(O)	N[5](C[5]C[6]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]CH)(O){1|Pd<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|Pd<4>,1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.6010	0.000	1	124.6010	0.000	1	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.0440	0.000	1	124.6043	0.139	13	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|H<1>,3|C<3>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.4773	0.088	3	124.6043	0.139	13	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(O){1|H<1>,3|C<3>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.5978	0.420	9	124.6043	0.139	13	125.0178	0.576	27	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[6]C[6]2H)(C[5]C[5]O)2{2|C<4>,8|H<1>}	O(C[5]C[5]N[5])	124.6405	0.267	2	124.6405	0.071	2	124.9567	1.313	4	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]N[5]HH)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]N)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]N[5]HH)(O){1|H<1>,1|N<3>,2|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]N[5]N){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	126.5900	0.000	1	126.5900	0.000	1	124.9567	1.313	4	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]S[5]HH)(O)	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]S[5]HH)(O){1|H<1>,1|S<1>,2|C<4>}	N[5](C[6]C[6]2H)(C[5]C[5]O)(C[5]S[5]S){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	123.9560	0.000	1	123.9560	0.000	1	124.9567	1.313	4	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:3:	3:	N[5]-3:C[5]-4:O-1:	C[6]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6]N[5])(C[5]C[5]CC)(O)	N[5](C[6]C[6]O[6]H)(C[5]C[5]O)(N[5]C[5]H)	O(C[5]C[5]N[5])	C[5](N[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[6]C[6]O[6]H)(C[5]C[5]O)(N[5]C[5]H){1|O<1>,2|H<1>,4|C<4>}	O(C[5]C[5]N[5])	124.5890	0.000	1	124.5890	0.000	1	124.5890	0.000	1	125.0303	0.804	68	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O)	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O){1|C<3>,3|C<4>}	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,4|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.7420	0.000	1	124.9393	0.547	4	124.9393	0.547	4	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O)	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O){1|C<3>,3|C<4>}	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3){1|C<3>,4|H<1>,5|C<4>}	O(C[5]C[5]N[5])	123.9800	0.000	1	124.9393	0.547	4	124.9393	0.547	4	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O)	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O){1|C<3>,3|C<4>}	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.1950	0.000	1	124.9393	0.547	4	124.9393	0.547	4	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O)	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6,6]C)(C[5]C[5,5,6]HH)(O){1|C<3>,3|C<4>}	N[5](C[5,5,6,6]C[5,5,6]C[5,6]C[6,6])(C[5]C[5]O)(CH3){2|C<3>,4|C<4>,4|H<1>}	O(C[5]C[5]N[5])	124.8400	0.000	1	124.9393	0.547	4	124.9393	0.547	4	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH){1|O<2>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	124.6810	0.000	1	124.6810	0.000	1	125.4707	0.754	3	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HO)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HO)(O){1|H<1>,3|C<4>}	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH){1|O<2>,4|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.3300	0.000	1	125.3300	0.000	1	125.4707	0.754	3	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HO)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HO)(O){1|H<1>,3|C<4>}	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3){1|O<2>,4|C<4>,5|H<1>}	O(C[5]C[5]N[5])	126.4010	0.000	1	126.4010	0.000	1	125.4707	0.754	3	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]CC)(O)	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]CC)(O){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5,5]C[5]2O[5])(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.4680	0.368	2	124.4680	0.135	2	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]CH){1|Fe<10>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	125.2657	0.138	3	125.2657	0.019	3	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]O)(CC[6a]HH){1|Fe<10>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.4950	0.000	1	124.4950	0.000	1	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,5a]C[5]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5,5]C[5,5a]C[5]2)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,1|O<2>,5|H<1>}	O(C[5]C[5]N[5])	124.8540	0.000	1	124.8540	0.000	1	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){1|H<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CCHH){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.5000	0.177	2	123.5000	0.031	2	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]O)(CC[6a]CH){1|C<4>,2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.2230	0.000	1	125.2230	0.000	1	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O)	N[5](C[5,5]C[5]3)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]O)(CCHH){1|C<2>,1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.6330	0.000	1	125.6330	0.000	1	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(O)	N[5](C[5,5]C[5]O[5]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(O){1|C<4>,1|O<2>}	N[5](C[5,5]C[5]O[5]2)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0930	0.000	1	126.0930	0.000	1	124.8359	0.644	12	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6,6]C)(C[5]C[5,6]HH)(O)	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6,6]C)(C[5]C[5,6]HH)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6,6]C[6,6a]C[5,6]C[6,6])(C[5]C[5]O)(CCHH){2|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.1370	0.000	1	125.1370	0.000	1	125.1370	0.000	1	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(O){1|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCCH){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.2760	0.000	1	126.2760	0.000	1	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]CH)(O){1|H<1>,3|C<3>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CH3){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.8700	0.000	1	125.8700	0.000	1	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CCHH){2|C<4>,8|H<1>}	O(C[5]C[5]N[5])	124.7337	0.152	3	124.7337	0.023	3	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>,7|H<1>}	O(C[5]C[5]N[5])	125.6440	0.023	2	125.3943	0.187	3	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(CC[6a]HH){1|O<2>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	124.8950	0.000	1	125.3943	0.187	3	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O)	N[5](C[5,6]C[6,6a]2C[5])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(O){1|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]2C[5])(C[5]C[5]O)(CH3){3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	124.0840	0.000	1	124.0840	0.000	1	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]S[5]CO)(O)	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]S[5]CO)(O){2|C<4>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH){1|O<2>,3|C<4>,4|H<1>}	O(C[5]C[5]N[5])	124.1355	0.029	2	124.1355	0.001	2	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]S[5]HH)(O)	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]S[5]HH)(O){2|C<4>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.7690	0.000	1	124.7690	0.000	1	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(C[5]S[5]HH)(O)	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](N[5]C[5,6]C)(C[5]S[5]HH)(O){2|C<4>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CC[6a]HH){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.6920	0.000	1	124.6920	0.000	1	124.9497	0.495	13	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:3:4:	3:	N[5]-3:C[5]-4:O-1:	P[4,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]P[4,5]C)(C[5]C[5]HO)(O)	N[5](P[4,5]C[5]N[4]2)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](N[5]P[4,5]C)(C[5]C[5]HO)(O){1|C<3>,2|N<3>}	N[5](P[4,5]C[5]N[4]2)(C[5]C[5]O)(CC3){1|C<3>,1|H<1>,1|O<2>,1|P<3>,2|C<4>}	O(C[5]C[5]N[5])	123.9870	0.000	1	123.9870	0.000	1	123.9870	0.000	1	124.9315	0.548	34	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[3x6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3x6]C[5])(C[5]C[5]CH)(O)	N[5](C[3x6]C[6,6]3)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[3x6]C[5])(C[5]C[5]CH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[3x6]C[6,6]3)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,4|C<4>,8|H<1>}	O(C[5]C[5]N[5])	126.7030	0.000	1	126.7030	0.000	1	126.7030	0.000	1	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[4]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(O)	N[5](C[4]C[4]2H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(O){3|C<4>,4|H<1>}	N[5](C[4]C[4]2H)(C[5]C[5]CH)(C[5]C[5]O){2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	124.5230	0.000	1	124.5230	0.000	1	124.5230	0.000	1	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5,5]C[6])(C[5]C[5,5]HH)(O)	N[5](C[5,5]C[5,5]O[5]C)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]C[6])(C[5]C[5,5]HH)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5](C[5,5]C[5,5]O[5]C)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	125.6660	0.000	1	125.6660	0.000	1	125.6660	0.000	1	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(O)	N[5](C[5]C[5]HH)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5](C[5]C[5]HH)(C[6]C[6]2H)(C[5]C[5]O){1|N<3>,2|C<4>,7|H<1>}	O(C[5]C[5]N[5])	121.5030	0.000	1	121.5030	0.000	1	124.2444	2.503	5	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]HO)(O)	N[5](C[5]C[5]HH)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]HO)(O){2|C<4>,5|H<1>}	N[5](C[5]C[5]HH)(C[6]C[6]2H)(C[5]C[5]O){2|C<4>,2|O<2>,6|H<1>}	O(C[5]C[5]N[5])	125.5460	0.000	1	125.5460	0.000	1	124.2444	2.503	5	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]S[5]HH)(O)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]S[5]HH)(O){1|C<3>,2|C<4>,2|H<1>,2|O<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,2|O<1>,6|H<1>}	O(C[5]C[5]N[5])	124.9660	0.000	1	124.7243	0.055	3	124.2444	2.503	5	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]S[5]HH)(O)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]S[5]HH)(O){1|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.6035	0.152	2	124.7243	0.055	3	124.2444	2.503	5	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6,6]C[5])(C[5]C[5]HH)(O)	N[5](C[6,6]C[3x6]C[6,6]H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6,6]C[5])(C[5]C[5]HH)(O){2|C<4>,5|H<1>}	N[5](C[6,6]C[3x6]C[6,6]H)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	124.4393	0.381	3	124.4393	0.145	3	124.4393	0.145	3	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	4:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(O)	N[5](C[6]C[6,6a]C[6]H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,5|H<1>}	N[5](C[6]C[6,6a]C[6]H)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.3156	0.275	5	125.3156	0.075	5	125.3156	0.075	5	124.8756	1.215	16	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	3:4:1:	6:4:3:	3:	N[5]-3:C[5]-4:O-1:	B[5x3,5x5,20x6]-6:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5]C[5]HH)(O)	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]B[5x3,5x5,20x6]C[5])(C[5]C[5]HH)(O){1|C<6>,4|B<6>,4|H<1>}	N[5](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5]C[5]HH)(C[5]C[5]O){1|C<6>,4|B<6>,9|H<1>}	O(C[5]C[5]N[5])	125.3025	0.288	2	125.3025	0.083	2	125.3025	0.083	2	125.3025	0.083	2	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]N[5]H)(O)	N[5](C[5]C[5,5]O)(N[5]C[5])(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]N[5]H)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5]C[5,5]O)(N[5]C[5])(H){1|C<3>,1|C<4>,1|O<2>}	O(C[5]C[5,5]N[5])	128.0200	0.000	1	128.0200	0.000	1	128.0200	0.000	1	126.1784	1.637	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5])(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]N[5]H)(O){1|C<3>}	N[5](C[5]C[5]O)(N[5]C[5])(H){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.2290	0.000	1	126.4140	0.068	2	126.4140	0.068	2	126.1784	1.637	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5])(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]N[5]H)(O){1|N<3>}	N[5](C[5]C[5]O)(N[5]C[5])(H){1|N<3>,2|C<4>}	O(C[5]C[5]N[5])	126.5990	0.000	1	126.4140	0.068	2	126.4140	0.068	2	126.1784	1.637	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:O[5]-2:H-1:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]O[5]H)(O)	N[5](C[5]C[5]O)(O[5]C[5])(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]O[5]H)(O){2|H<1>}	N[5](C[5]C[5]O)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	125.0220	0.549	2	125.0220	0.301	2	125.0220	0.301	2	126.1784	1.637	5	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5]C[6])(N[5]N[5]C)(O)	N[5](C[5]C[5,6]O)(N[5]C[5])(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5]C[6])(N[5]N[5]C)(O){1|C<4>,4|C<3>}	N[5](C[5]C[5,6]O)(N[5]C[5])(CH3){1|C<4>,2|C<3>}	O(C[5]C[5,6]N[5])	127.0160	0.272	2	127.0160	0.074	2	127.0160	0.074	2	126.5042	2.006	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CH3){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	127.1310	0.000	2	127.1310	0.000	2	127.2878	0.035	5	126.5042	2.006	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]CN)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CN)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>}	O(C[5]C[5]N[5])	127.3690	0.238	2	127.3690	0.056	2	127.2878	0.035	5	126.5042	2.006	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5])(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]N[5]C)(O){1|C<4>}	N[5](C[5]C[5]O)(N[5]C[5])(CC3){1|O<2>,2|C<4>}	O(C[5]C[5]N[5])	127.4390	0.000	1	127.4390	0.000	1	127.2878	0.035	5	126.5042	2.006	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:2:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:S[5]-2:C-4:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]S[5]C)(O)	N[5](C[5]C[5]O)(S[5]C[5])(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]S[5]C)(O){2|H<1>}	N[5](C[5]C[5]O)(S[5]C[5])(CCCH){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	124.0335	0.180	2	124.0335	0.033	2	124.0335	0.033	2	126.5042	2.006	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.8860	0.000	1	126.7320	0.047	2	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]H)(O){1|H<1>,1|S<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.5780	0.000	1	126.7320	0.047	2	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.7640	5.001	2	126.4096	6.467	5	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.6300	0.000	1	126.4096	6.467	5	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]H)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.4450	0.018	2	126.4096	6.467	5	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[3,5]N[5])	127.9500	0.000	1	127.2835	0.888	2	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[3,5]N[5])	126.6170	0.000	1	127.2835	0.888	2	126.6754	3.488	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3x5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[5]H)(O)	N[5](C[5]C[3x5,6,6]O)2(H)	O(C[5]C[3x5,6,6]N[5])	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	N[5](C[5]C[3x5,6,6]O)2(H){4|C<4>}	O(C[5]C[3x5,6,6]N[5])	124.8980	0.000	1	125.3397	0.117	7	125.3397	0.117	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[3x5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[5]H)(O)	N[5](C[5]C[3x5,6,6]O)2(H)	O(C[5]C[3x5,6,6]N[5])	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[5]H)(O){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	N[5](C[5]C[3x5,6,6]O)2(H){4|C<4>}	O(C[5]C[3x5,6,6]N[5])	125.4133	0.307	6	125.3397	0.117	7	125.3397	0.117	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,6]C[4])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[4,5]N[5])	125.2360	0.273	2	125.2360	0.074	2	126.5881	0.871	8	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[4,5]N[5])	127.0388	0.479	6	127.0388	0.229	6	126.5881	0.871	8	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O)	N[5](C[5]C[4,5]O)2(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	124.5460	0.000	1	124.8370	0.169	2	124.5235	0.253	6	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O)	N[5](C[5]C[4,5]O)2(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	125.1280	0.000	1	124.8370	0.169	2	124.5235	0.253	6	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	N[5](C[5]C[4,5]O)2(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	124.5740	0.000	1	124.3667	0.267	4	124.5235	0.253	6	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O)	N[5](C[5]C[4,5]O)2(H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[4,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	124.2977	0.609	3	124.3667	0.267	4	124.5235	0.253	6	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2C)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2C)(N[5]C[5]H)(O){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(H){4|C<4>}	O(C[5]C[5,5,6]N[5])	124.1310	0.566	2	124.1580	0.162	3	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2C)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2C)(N[5]C[5]H)(O){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(H){1|H<1>,3|C<4>}	O(C[5]C[5,5,6]N[5])	124.2120	0.000	1	124.1580	0.162	3	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.3279	0.269	10	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.2180	0.471	7	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.3760	0.462	2	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.8440	0.000	1	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.3210	0.269	2	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(H){1|H<1>,3|C<4>}	O(C[5]C[5,5,6]N[5])	124.1540	0.000	1	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.9375	0.098	2	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)2(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.0197	0.132	3	124.2904	0.135	28	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<2>,2|O<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(H){1|C<3>,1|O<2>,2|C<4>}	O(C[5]C[5,5,6]N[5])	124.4290	0.000	1	124.4290	0.000	1	124.2823	0.131	32	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]H)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.0457	0.802	3	126.0457	0.643	3	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8280	0.000	1	126.8280	0.000	1	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[3,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[3,5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.0680	0.000	1	127.0680	0.000	1	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O){1|C<2>,1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.3340	0.000	1	126.1660	0.691	24	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.0939	0.665	14	126.1660	0.691	24	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.6830	0.000	1	126.1660	0.691	24	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.9715	0.131	2	126.1660	0.691	24	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8684	1.272	5	126.1660	0.691	24	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.3680	0.000	1	126.1660	0.691	24	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8040	0.000	2	125.9093	0.276	9	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6438	0.190	5	125.9093	0.276	9	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6785	0.067	2	125.9093	0.276	9	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.3230	0.000	1	125.6855	0.263	2	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,6])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0480	0.000	1	125.6855	0.263	2	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|N<3>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.1700	0.000	1	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.3430	0.406	22	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|S<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|N<3>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.3080	0.710	2	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0340	0.000	1	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.8000	0.000	1	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|Br<1>,1|C<4>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.9040	0.165	2	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2299	0.416	14	126.2835	0.184	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]H)(O){1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.9680	0.000	1	127.9680	0.000	1	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.5529	0.511	9	125.9795	0.752	16	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.0520	0.000	1	125.9795	0.752	16	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.5320	0.000	1	125.9795	0.752	16	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]H)(O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.2224	0.562	5	125.9795	0.752	16	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8953	0.444	3	125.8189	0.718	10	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.3576	0.428	7	125.8189	0.718	10	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1335	0.145	2	126.1335	0.021	2	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	127.1190	0.560	2	125.5692	0.323	32	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7607	0.469	3	125.5692	0.323	32	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.4134	0.388	25	125.5692	0.323	32	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]H)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6805	0.315	2	125.5692	0.323	32	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<2>,1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.4468	0.155	4	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<2>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.2740	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<2>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|Br<1>,1|C<4>,3|C<3>}	O(C[5]C[5,5]N[5])	125.9570	0.201	2	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.5190	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|C<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.5857	0.981	4	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.5370	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.2752	0.418	4	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.3512	0.501	4	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.2760	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.7400	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8430	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5550	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8080	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){2|C<3>,3|C<4>}	O(C[5]C[5,5]N[5])	125.7940	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.4890	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|Br<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5660	0.542	2	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<2>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5230	0.000	2	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5120	0.000	1	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|O<2>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.2073	0.691	3	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.3812	0.503	4	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]H)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8403	0.438	3	126.0638	0.426	43	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|C<2>,2|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1590	0.000	1	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|C<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6055	0.001	2	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.9205	0.285	2	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,1|S<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.2850	0.000	1	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6500	0.486	9	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.9273	0.857	3	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){1|N<3>,2|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.4595	0.275	4	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1963	0.736	6	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	126.7230	0.000	1	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.0788	0.383	5	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.9652	0.518	10	126.4980	0.381	44	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	128.1230	0.000	1	127.9304	0.060	8	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O){1|C<4>,1|O<2>,2|C<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.8885	0.142	4	127.9304	0.060	8	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.4780	0.000	1	127.9304	0.060	8	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]H)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	128.1440	0.146	2	127.9304	0.060	8	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5067	0.631	17	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){1|N<3>,2|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0595	0.368	2	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.8470	0.486	2	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	125.4280	0.000	1	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	126.8410	0.232	2	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	O(C[5]C[5,5]N[5])	126.9220	0.113	2	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]H)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7165	0.037	2	126.3862	0.395	28	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0192	0.673	4	126.0192	0.453	4	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]H)(O){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.3700	0.000	1	127.3700	0.000	1	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.8730	0.000	1	127.8213	0.029	3	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]H)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.7955	0.233	2	127.8213	0.029	3	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]O[5]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]O[5]2)(N[5]C[5,6a]H)(O){2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|H<1>,2|C<3>,2|O<2>}	O(C[5]C[5,5]N[5])	127.0240	0.285	3	127.0240	0.081	3	126.2301	0.591	278	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	125.3850	0.000	1	124.6703	0.395	3	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(H){2|C<3>,2|H<1>}	O(C[5]C[5,5]N[5])	124.4210	0.000	1	124.6703	0.395	3	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]H)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.2050	0.000	1	124.6703	0.395	3	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.9145	0.603	2	124.6578	0.178	6	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(H){2|C<3>,2|H<1>}	O(C[5]C[5,5]N[5])	124.5460	0.000	1	124.6578	0.178	6	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,1|O<2>,1|S<2>,2|C<4>}	N[5](C[5]C[5,5]O)2(H){1|H<1>,1|S<2>,2|C<4>}	O(C[5]C[5,5]N[5])	124.4750	0.000	1	124.6578	0.178	6	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.5485	0.568	2	124.6578	0.178	6	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)2(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]S)(N[5]C[5]H)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)2(H){1|H<1>,1|S<2>,2|C<4>}	O(C[5]C[5,5]N[5])	125.2050	0.000	1	125.2050	0.000	1	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[5]H)(O){1|C<3>,1|N<3>,1|S<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H){2|C<4>}	O(C[5]C[5,5]N[5])	124.1920	0.000	1	123.9877	0.070	3	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|N<3>,1|S<1>,3|C<3>}	N[5](C[5]C[5,5]O)(C[5]S[5]S)(H){2|C<4>}	O(C[5]C[5,5]N[5])	123.8855	0.279	2	123.9877	0.070	3	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,5]O)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]S)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,5]O)(N[5]C[5]H)(O){1|H<1>,1|N<3>,1|S<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]S)(H){1|C<4>,1|N<3>,1|O<2>}	O(C[5]C[5,5]N[5])	127.3160	0.513	2	127.3160	0.264	2	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,5]N[5])	127.1530	0.363	2	127.1530	0.132	2	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]O[5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]O[5]O)(H){1|C<3>,1|C<4>}	O(C[5]C[5,5]N[5])	127.5240	0.000	1	127.5240	0.000	1	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	126.1160	0.000	1	126.1160	0.000	1	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]H)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(O){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]H)(H){1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.5887	0.416	3	127.5887	0.173	3	125.6577	2.138	22	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]H)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6,6]N[5])	125.4190	0.000	1	125.4190	0.000	1	126.1795	1.157	2	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6a]C[3x6]S[6,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6a]C[3x6]S[6,6])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5,6,6]N[5])	126.9400	0.000	1	126.9400	0.000	1	126.1795	1.157	2	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6,6]O)2(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5,6,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.0795	0.773	2	124.6288	0.313	14	124.6288	0.313	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6,6]O)2(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]H)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.4000	0.191	2	124.6288	0.313	14	124.6288	0.313	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6,6]O)2(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.7844	0.525	10	124.6288	0.313	14	124.6288	0.313	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]C[6])(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]C[6])(N[5]C[5,6]H)(O){2|C<2>,4|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5,6]O)(H){1|C<2>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	120.9640	0.000	1	120.9640	0.000	1	120.9640	0.000	1	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6,6])(N[5]C[5,6a]H)(O){1|H<1>,1|S<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.8480	0.064	2	126.8480	0.004	2	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]H)(O){1|C<2>,1|S<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.9720	0.000	1	126.9720	0.000	1	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]H)(O){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.3785	0.540	6	125.3785	0.291	6	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6])(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.6732	0.606	6	125.6732	0.368	6	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]H)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.4136	2.067	5	127.0343	2.785	8	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.5375	0.619	2	127.0343	2.785	8	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.1310	0.000	1	127.0343	2.785	8	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O){1|C<2>,1|S<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.3590	0.000	1	126.4472	0.314	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.2690	0.190	2	126.4472	0.314	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O){1|C<4>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.3940	0.000	1	126.4472	0.314	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.9450	0.000	1	126.4472	0.314	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]2)(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.5090	0.221	4	127.5090	0.049	4	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.7560	0.000	1	127.7560	0.000	1	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]H)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.0645	0.139	2	126.2638	0.708	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.3760	0.000	1	126.2638	0.708	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]H)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.4070	0.222	2	126.2638	0.708	5	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.4483	0.090	3	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.0930	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.8810	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.2850	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.9820	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.0102	0.749	4	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|Br<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.0220	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.4490	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){2|C<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.9480	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.2920	0.000	1	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.1770	0.348	3	126.2705	0.849	18	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]H)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.9645	0.097	2	125.9513	0.005	3	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]H)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.9250	0.000	1	125.9513	0.005	3	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]S[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]S[6])(N[5]C[5,6a]H)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.2285	0.081	2	125.2285	0.007	2	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]C[6,6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]C[6,6])(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,6]N[5])	128.1535	0.120	2	128.1535	0.014	2	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]N[6]O[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[6]O[6])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	126.2160	0.000	1	126.2160	0.000	1	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6a]O[6]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]O[6]2)(N[5]C[5,6a]H)(O){2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(H){1|H<1>,2|C<3>,2|O<2>}	O(C[5]C[5,6]N[5])	125.8910	0.000	1	125.8910	0.000	1	126.3722	1.122	65	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[6]O)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]C[6]O)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(H){1|C<3>,1|O<2>,2|C<4>}	O(C[5]C[5,6]N[5])	126.4310	0.000	1	126.4310	0.000	1	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)2(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.3960	0.460	2	124.3587	0.102	7	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)2(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]O)2(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.0490	0.000	1	124.3587	0.102	7	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)2(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(H){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.4175	0.310	4	124.3587	0.102	7	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)2(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	122.5230	0.000	1	122.5230	0.000	1	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6,6a]C[6]N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[6]N[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,6]N[5])	127.0160	0.000	1	127.0160	0.000	1	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	126.4280	0.000	1	126.6820	0.099	8	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]H)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	126.7183	0.321	7	126.6820	0.099	8	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6]2S[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]S[5]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2S[5])(N[5]C[5]H)(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)(C[5]S[5]O)(H){2|C<4>}	O(C[5]C[5,6]N[5])	125.7605	0.349	2	125.7605	0.122	2	125.5729	1.778	20	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5,6]CC)(N[5]C[5,6]H)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]CC)(N[5]C[5,6]H)(O){2|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	127.2080	0.000	1	127.2080	0.000	1	126.6013	0.172	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O){2|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.5330	0.000	1	126.5330	0.000	1	126.6013	0.172	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.7277	0.309	3	126.4936	0.151	5	126.6013	0.172	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.1430	0.000	1	126.4936	0.151	5	126.6013	0.172	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]HH)(N[5]C[5,6]H)(O){2|C<3>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]O)(H){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.1420	0.000	1	126.4936	0.151	5	126.6013	0.172	7	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Br<1>,1|C<4>,3|C<3>}	O(C[5]C[5]N[5])	126.2430	0.000	1	126.6309	1.328	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.9480	0.000	1	126.6309	1.328	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.9924	1.209	8	126.6309	1.328	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.2205	0.111	2	126.6309	1.328	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.9890	0.000	1	126.9890	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6795	0.394	6	125.9397	0.420	10	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.3300	0.815	4	125.9397	0.420	10	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5]N[5])	127.3230	0.000	1	126.6725	0.519	11	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.2841	0.534	7	126.6725	0.519	11	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.6690	0.085	2	126.6725	0.519	11	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.7480	0.000	1	126.6725	0.519	11	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.5408	0.892	33	126.4824	0.771	36	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|I<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.7025	0.206	2	126.4824	0.771	36	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.1160	0.000	1	126.4824	0.771	36	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	126.1740	0.000	1	126.1740	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.9820	0.000	1	126.1363	0.589	3	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.7135	0.326	2	126.1363	0.589	3	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6805	0.111	2	125.5417	0.064	3	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]H)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.2640	0.000	1	125.5417	0.064	3	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O){1|C<4>,1|F<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.7110	0.000	1	126.2854	0.308	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O){1|F<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.3910	0.000	1	126.2854	0.308	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.6720	0.000	1	126.2854	0.308	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.0340	0.000	1	126.2854	0.308	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.4085	0.763	2	126.2854	0.308	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(O){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.3730	0.000	1	126.2854	0.308	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5]S)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]S)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|S<2>,3|C<3>}	O(C[5]C[5]N[5])	126.5350	0.000	1	126.5350	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]2)(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.5980	0.000	1	125.5980	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]H)(O){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9930	0.000	1	125.8655	0.182	4	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.8230	0.512	3	125.8655	0.182	4	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[6])(N[5]C[5,6a]H)(O){1|H<1>,1|S<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.1710	0.588	2	126.1710	0.346	2	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]H)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]H)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.7248	0.364	6	125.7248	0.133	6	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]N)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]N)(N[5]C[5,6a]H)(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	127.9400	0.000	1	127.9400	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]H)(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.9630	0.000	1	126.4840	0.459	2	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.0050	0.000	1	126.4840	0.459	2	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]H)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	124.6370	0.000	1	124.6370	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6]H)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]H)(N[5]C[5,6a]H)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.2802	0.973	4	126.2802	0.946	4	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.5965	0.607	2	126.5090	0.207	3	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|I<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.3340	0.000	1	126.5090	0.207	3	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Br<1>,4|C<3>}	O(C[5]C[5]N[5])	125.6705	0.315	2	125.6191	0.067	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]H)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.5986	0.273	5	125.6191	0.067	7	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.4800	0.000	1	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	126.3750	0.000	1	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Br<1>,4|C<3>}	O(C[5]C[5]N[5])	127.4100	1.451	3	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.3870	0.697	4	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Cl<1>,4|C<3>}	O(C[5]C[5]N[5])	125.9170	0.000	1	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|F<1>,4|C<3>}	O(C[5]C[5]N[5])	126.3250	0.000	1	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.8800	0.000	1	126.2296	1.182	12	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]H)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5]O)(H){1|C<4>,3|C<3>}	O(C[5]C[5]N[5])	125.9600	0.000	1	125.9600	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.4670	0.000	1	125.4670	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.3380	0.000	1	126.3380	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]H)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.4975	0.424	2	126.4975	0.179	2	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]ClC)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]ClC)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.3726	0.446	5	127.3726	0.199	5	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|F<1>}	O(C[5]C[5]N[5])	129.0376	0.624	5	129.0376	0.389	5	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2016	0.576	18	125.2016	0.332	18	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.5280	0.000	1	126.5280	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]HS)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HS)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|S<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.8510	0.000	1	126.8510	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]NS)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]NS)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	127.5800	0.000	2	127.5800	0.000	2	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]H)(O){1|C<4>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.0610	0.000	1	127.0610	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]H)(O){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.9340	0.000	1	126.9340	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]C[6])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]C[6])(N[5]C[5,6a]H)(O){1|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.4810	0.000	1	126.4810	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]OO)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]OO)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|O<2>}	O(C[5]C[5]N[5])	126.7835	0.128	2	126.7835	0.016	2	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6a]SS)(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]SS)(N[5]C[5,6a]H)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(H){1|H<1>,2|C<3>,2|S<2>}	O(C[5]C[5]N[5])	126.7800	0.000	1	126.7800	0.000	1	126.3175	1.010	171	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:Br-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]Br)(O)	N[5](C[5]C[5]O)2(Br)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]Br)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(Br){4|H<1>}	O(C[5]C[5]N[5])	124.6469	0.428	14	124.6469	0.183	14	125.2583	1.559	18	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:Br-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]Br)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]Br)(O){1|Br<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,2|C<4>}	O(C[5]C[5]N[5])	127.2260	0.331	3	127.2260	0.110	3	125.2583	1.559	18	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:Br-1:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]Br)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(Br)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]Br)(O){1|Br<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(Br){1|Br<1>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	127.9150	0.000	1	127.9150	0.000	1	125.2583	1.559	18	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.7437	0.111	3	124.6527	0.474	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.5617	1.072	3	124.6527	0.474	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.3260	0.296	2	124.8181	0.233	9	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	124.9588	0.350	5	124.8181	0.233	9	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.3820	0.000	1	124.8181	0.233	9	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){3|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(H){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.5350	0.000	1	124.8181	0.233	9	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){3|H<1>}	N[5](C[5]C[5]H)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	122.3460	0.000	1	122.3460	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.1250	0.461	6	124.1985	0.315	68	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.2214	0.391	5	124.1985	0.315	68	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.4390	0.000	1	124.1985	0.315	68	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(H){4|H<1>}	O(C[5]C[5]N[5])	124.2000	0.593	56	124.1985	0.315	68	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(O){1|N<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5]O)(C[5]N[5]N)(H){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.9430	0.000	1	125.9430	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6]N[5]C)(N[5]C[5]H)(O){1|Pt<4>,1|C<3>,1|N<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|Pt<4>,1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	128.5390	0.523	2	128.5390	0.274	2	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O){1|N<3>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]N)(H){2|C<3>}	O(C[5]C[5]N[5])	126.2270	0.000	1	126.2270	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.5630	0.000	1	127.5630	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]H)(O){1|H<1>,1|S<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.6750	0.000	1	126.6750	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.2493	0.363	6	124.2493	0.132	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(H){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.3150	0.000	1	124.4455	0.472	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)2(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.2716	0.603	5	124.4455	0.472	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]N)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]N)(N[5]C[5]H)(O){4|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(H){1|N<3>,4|C<3>}	O(C[5]C[5]N[5])	126.6510	0.000	1	126.6510	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.4310	0.000	1	126.7187	0.163	12	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.7352	0.228	6	126.7187	0.163	12	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.2980	0.000	1	126.7187	0.163	12	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){1|O<1>,1|S<4>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,1|C<4>,1|S<4>}	O(C[5]C[5]N[5])	126.6210	0.600	4	126.7187	0.163	12	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]H)(O){3|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H){1|C<4>,3|C<3>}	O(C[5]C[5]N[5])	127.1770	0.000	1	127.1770	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.8290	0.000	1	125.8290	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(O){1|S<1>,3|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.0480	0.000	1	126.0480	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	126.5107	0.734	3	126.5107	0.538	3	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|C<4>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){3|C<4>}	O(C[5]C[5]N[5])	126.5485	0.650	2	126.6703	0.256	3	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){2|C<4>}	O(C[5]C[5]N[5])	126.9140	0.000	1	126.6703	0.256	3	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H){1|C<3>,1|N<2>,2|C<4>}	O(C[5]C[5]N[5])	126.6080	0.881	3	126.5962	0.518	4	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]O)(H){2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.5610	0.000	1	126.5962	0.518	4	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.5248	0.691	5	126.5248	0.478	5	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|C<3>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.8227	0.435	4	125.8674	0.152	5	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]H)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.0460	0.000	1	125.8674	0.152	5	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|N<2>}	N[5](C[5]C[5]O)(C[5]N[5]N)(H){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.7184	0.827	7	126.0944	0.338	29	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|N<3>}	N[5](C[5]C[5]O)(C[5]N[5]N)(H){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.8959	0.289	22	126.0944	0.338	29	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.5420	0.000	1	126.2513	0.478	32	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.7152	0.586	9	126.2513	0.478	32	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){3|H<1>}	O(C[5]C[5]N[5])	126.0457	0.807	3	126.2513	0.478	32	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|N<2>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(H){1|N<2>,2|H<1>}	O(C[5]C[5]N[5])	126.0487	0.660	19	126.2513	0.478	32	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|C<3>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6820	0.000	1	125.8410	0.051	2	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]H)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(H){3|H<1>}	O(C[5]C[5]N[5])	126.0000	0.000	1	125.8410	0.051	2	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]O[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]O[5]CC)(N[5]C[5]H)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(H){2|C<4>}	O(C[5]C[5]N[5])	127.0380	0.000	1	127.0380	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]CH)(N[5]C[5]H)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(H){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	124.1905	0.279	2	124.1905	0.078	2	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]S[5]C)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]H)(O){1|C<3>}	N[5](C[5]C[5]O)(C[5]S[5]C)(H){2|H<1>}	O(C[5]C[5]N[5])	124.8615	0.260	2	124.8615	0.067	2	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]H)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(H){2|H<1>}	O(C[5]C[5]N[5])	124.5454	0.685	5	124.3680	0.564	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]H)(O){1|N<3>}	N[5](C[5]C[5]O)(C[5]S[5]N)(H){2|H<1>}	O(C[5]C[5]N[5])	123.4810	0.000	1	124.3680	0.564	6	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]O)(C[5]S[5]S)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]H)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(H){2|H<1>}	O(C[5]C[5]N[5])	123.9920	0.000	1	123.9920	0.000	1	125.3183	1.492	213	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:I-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]I)(O)	N[5](C[5]C[5]O)2(I)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]I)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(I){4|H<1>}	O(C[5]C[5]N[5])	124.3814	0.509	30	124.3814	0.259	30	124.3814	0.259	30	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|O<1>,1|P<4>}	N[5](C[5]C[5]O)2(O){1|P<4>,3|H<1>}	O(C[5]C[5]N[5])	123.5940	0.000	1	123.5940	0.000	1	123.5695	0.001	2	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-1:	C[5]-3:	C[5](C[5]C[5]HP)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HP)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(O){1|P<4>,3|H<1>}	O(C[5]C[5]N[5])	123.5450	0.000	1	123.5450	0.000	1	123.5695	0.001	2	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5]2)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]2)(H){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.6780	0.000	1	124.6780	0.000	1	124.9199	0.396	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6520	0.000	1	124.9385	0.424	13	124.9199	0.396	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(H){4|H<1>}	O(C[5]C[5]N[5])	124.7040	0.000	1	124.9385	0.424	13	124.9199	0.396	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(H){4|H<1>}	O(C[5]C[5]N[5])	124.7341	0.729	8	124.9385	0.424	13	124.9199	0.396	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5]O)(N[5]C[5]C)(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2550	0.000	1	124.9385	0.424	13	124.9199	0.396	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|H<1>,2|C<4>}	N[5](C[5]C[5]O)(N[5]C[5]C)(H){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.3580	0.146	2	124.9385	0.424	13	124.9199	0.396	14	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5,5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]N[5,5]H)(O)	N[5](N[5,5]C[5,5]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]N[5,5]H)(O){1|H<1>,2|C<4>}	N[5](N[5,5]C[5,5]2)(C[5]C[5]O)(H){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.9183	0.465	4	124.9183	0.216	4	124.9183	0.216	4	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]N[5]H)(O)	N[5](N[5]C[5]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]N[5]H)(O){1|C<4>,1|O<1>}	N[5](N[5]C[5]C[6])(C[5]C[5]O)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	O(C[5]C[5]N[5])	124.8820	0.000	1	124.8820	0.000	1	125.2396	0.451	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](N[5]C[5]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){3|C<4>}	N[5](N[5]C[5]C[6])(C[5]C[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.5000	0.000	1	124.5000	0.000	1	125.2396	0.451	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|H<1>,2|C<3>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H){1|N<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0420	0.000	1	125.3963	0.460	7	125.2396	0.451	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|H<1>,2|C<3>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2887	0.674	6	125.3963	0.460	7	125.2396	0.451	9	125.7970	1.394	932	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){1|H<1>,2|C<2>,4|C<3>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[3,5]N[5])	127.8390	0.000	1	127.8390	0.000	1	127.8572	1.119	5	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]C[5]N[3])(N[5]C[6a]N[5])(O){1|C<4>,3|C<3>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[3,5]N[5])	128.5020	0.000	1	128.5020	0.000	1	127.8572	1.119	5	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]C[5]O[3])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[3,5]N[5])	127.6483	1.401	3	127.6483	1.964	3	127.8572	1.119	5	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]O)(O)	N[5](C[5]C[5,5,6]O)2(OC[6a])	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]O)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(OC[6a]){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.8010	0.448	2	123.8010	0.201	2	123.8010	0.201	2	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5]O)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5]O)(O){1|O<1>,2|C<4>,6|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.2820	0.000	1	124.2820	0.000	1	124.2820	0.000	1	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,1|N<2>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.3787	0.187	3	126.3328	0.032	4	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]N[5])(O){1|H<1>,4|C<3>,4|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.1950	0.000	1	126.3328	0.032	4	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]O[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]O[5])(N[5]C[6a]N[5])(O){1|C<4>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	127.6500	0.000	1	127.6500	0.000	1	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5,6]C[5]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6]C[5]2)(N[5]C[6a]N[5])(O){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.8038	0.257	4	126.8038	0.066	4	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.3150	0.000	1	127.3627	0.734	6	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O){1|C<4>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,2|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	127.2867	1.090	3	127.3627	0.734	6	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O){1|H<1>,1|N<2>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	128.2860	0.000	1	127.3627	0.734	6	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(O){1|H<1>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,2|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.7150	0.000	1	127.3627	0.734	6	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	128.1813	0.859	4	128.1486	0.558	5	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]C[6a]N[5])(O){1|H<1>,6|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	128.0180	0.000	1	128.1486	0.558	5	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[6a]N[5])(O){3|C<3>,3|C<4>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5,5]N[5])	129.1870	0.000	1	129.1870	0.000	1	127.3477	0.909	21	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]N)(O)	N[5](C[5]C[5,6,6]O)2(NC)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]N)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5,6,6]O)2(NC){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.5290	0.521	4	123.5290	0.272	4	123.5290	0.272	4	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]O)(O)	N[5](C[5]C[5,6,6]O)2(OH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]O)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6,6]O)2(OH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.2320	0.232	2	123.2320	0.054	2	123.2320	0.054	2	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[5,6a]C[6,6])(N[5]C[5,6a]O)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(OC)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]C[5,6a]C[6,6])(N[5]C[5,6a]O)(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(OC){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.8060	0.000	1	124.8060	0.000	1	124.8060	0.000	1	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:S-2:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O)	N[5](C[5]C[5,6]O)2(SC)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(SC){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.1425	1.249	2	123.1425	1.561	2	123.1425	1.561	2	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[3,6]C[5]C[6])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[3,6]C[5]C[6])(N[5]C[6a]N[5])(O){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.3970	0.000	1	127.3970	0.000	1	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.8890	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.1240	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|C<4>,1|N<3>,5|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.9270	0.728	2	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.1660	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.3640	1.028	2	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.5740	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|H<1>,1|O<2>,3|C<3>,4|C<4>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	125.6330	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|N<3>,6|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,5|C<3>}	O(C[5]C[5,6]N[5])	127.7145	0.416	2	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	127.7550	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	128.2090	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	125.4750	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){2|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	126.4594	0.319	7	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){2|H<1>,3|C<4>,4|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	126.4540	0.000	1	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]N[5])(O){3|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	126.4230	0.627	3	126.7910	0.702	25	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]C)(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5,6])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]C)(N[5]C[6a]N[5])(O){1|C<4>,1|N<3>,3|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5,6]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.3540	0.000	1	127.3540	0.000	1	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-2:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5]C[6])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5])	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5]C[6])(N[5]C[6a]N[5])(O){1|C<4>,1|N<3>,5|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.3750	0.000	1	127.3750	0.000	1	126.8536	0.658	28	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	123.3155	0.334	2	123.3155	0.112	2	123.3155	0.112	2	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:I-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]I)(O)	N[5](C[5]C[5]O)2(IN[5])	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]I)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(IN[5]){4|H<1>}	O(C[5]C[5]N[5])	125.0635	0.239	4	125.0635	0.057	4	124.9556	0.102	8	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:I-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]I)(O)	N[5](C[5]C[5]O)2(IO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]I)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(IO){4|H<1>}	O(C[5]C[5]N[5])	124.8478	0.387	4	124.8478	0.150	4	124.9556	0.102	8	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]H)(C[5]C[5]O)(NW)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]N)(O){2|H<1>}	N[5](C[5]C[5]H)(C[5]C[5]O)(NW){3|H<1>}	O(C[5]C[5]N[5])	125.8910	0.000	1	125.8910	0.000	1	125.7855	1.115	12	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NC){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.1023	0.037	3	126.1023	0.001	3	125.7855	1.115	12	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]N)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NC){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	126.6310	0.386	4	126.6310	0.149	4	125.7855	1.115	12	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]C)(NC)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]N)(O){1|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]C)(NC){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.1150	0.000	1	126.1150	0.000	1	125.7855	1.115	12	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-2:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]S[5]S)(NC)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(NC){2|H<1>}	O(C[5]C[5]N[5])	124.1963	0.693	3	124.1963	0.481	3	125.7855	1.115	12	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]O)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.9980	0.000	1	124.9980	0.000	1	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(OC){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.5770	0.000	1	124.2608	0.238	37	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OC){4|H<1>}	O(C[5]C[5]N[5])	124.2798	0.481	36	124.2608	0.238	37	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OC[6])	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OC[6]){4|H<1>}	O(C[5]C[5]N[5])	124.7335	1.681	2	124.7335	2.825	2	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5]O)2(OH){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	124.0215	0.112	2	124.5412	0.827	8	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OH){4|H<1>}	O(C[5]C[5]N[5])	124.7145	1.006	6	124.5412	0.827	8	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5]O)2(OS){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	124.7510	0.000	1	124.2797	0.188	3	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OS){4|H<1>}	O(C[5]C[5]N[5])	124.0440	0.208	2	124.2797	0.188	3	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OH){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	125.0630	0.297	2	125.0630	0.088	2	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OS){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	125.3390	0.000	1	125.3390	0.000	1	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[5]O)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(OC){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.2090	0.000	1	123.2090	0.000	1	124.3629	0.412	55	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:S-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]O)2(SC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(SC){4|H<1>}	O(C[5]C[5]N[5])	123.7660	0.288	2	123.7660	0.083	2	123.6273	0.054	4	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:S-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]O)2(SC[6a])	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(SC[6a]){4|H<1>}	O(C[5]C[5]N[5])	123.4885	0.047	2	123.4885	0.002	2	123.6273	0.054	4	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](C[5]C[5a]C[5]C)(N[5]C[6a]N[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]C)(N[5]C[6a]N[5])(O){1|C<4>,1|N<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.2650	0.000	1	126.6205	0.831	2	127.2097	0.832	4	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](C[5]C[5a]C[5]C)(N[5]C[6a]N[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]C)(N[5]C[6a]N[5])(O){1|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9760	0.000	1	126.6205	0.831	2	127.2097	0.832	4	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-2:	C[5]-3:	C[5](C[5]C[5a]C[5]N)(N[5]C[6a]N[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5])	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]N)(N[5]C[6a]N[5])(O){1|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.7990	0.526	2	127.7990	0.277	2	127.2097	0.832	4	125.4838	2.575	151	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.0440	0.000	1	126.0440	0.000	1	126.8875	0.739	8	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.8970	0.000	1	127.0080	0.726	7	126.8875	0.739	8	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	127.8067	0.252	3	127.0080	0.726	7	126.8875	0.739	8	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.6325	0.718	2	127.0080	0.726	7	126.8875	0.739	8	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.4740	0.000	1	127.0080	0.726	7	126.8875	0.739	8	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]2)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C[6a])(O){4|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(C[6a]C[6a]2){2|C<4>,3|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	125.5880	0.000	1	125.5880	0.000	1	125.5880	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-3:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]N[5])(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(N[5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[3,5]N[5])	127.7110	0.000	1	127.7110	0.000	1	127.7110	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]O)2	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[3,5]O)2{1|C<4>,1|N<2>,2|C<3>,3|H<1>}	O(C[5]C[3,5]N[5])	124.3230	0.163	2	124.3230	0.026	2	124.3230	0.026	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3x5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[3x5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[3x5,6,6]N[5])	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,2|O<2>,4|C<3>}	N[5](C[5]C[3x5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[3x5,6,6]N[5])	124.2790	0.078	2	124.2790	0.006	2	124.2790	0.006	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3x5,6]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(N[5]C[6a]N[5])(O)	N[5](C[5]C[3x5,6]O)(N[5]C[5,5,6]C)(C[6a]C[6a]2)	O(C[5]C[3x5,6]N[5])	C[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(N[5]C[6a]N[5])(O){3|C<3>,3|H<1>,5|C<4>}	N[5](C[5]C[3x5,6]O)(N[5]C[5,5,6]C)(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[3x5,6]N[5])	123.2240	0.000	1	123.2240	0.000	1	123.2240	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[3x5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3x5]C[3x5]C[5,5]C[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[3x5]O)2(C[6a]C[6a]2)	O(C[5]C[3x5]N[5])	C[5](C[3x5]C[3x5]C[5,5]C[5])(N[5]C[6a]C[5])(O){1|O<1>,3|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[3x5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[3x5]N[5])	123.7425	1.766	2	123.7425	3.118	2	123.7425	3.118	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5,6]C[4,5]C[4,6]O[6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,5]C[4,6]O[6])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5,6]N[5])	124.5007	0.213	3	124.5007	0.045	3	124.5007	0.045	3	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.9420	0.000	1	126.8430	0.020	2	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5,6]C[5,6a]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.7440	0.000	1	126.8430	0.020	2	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[3,4]O[4])(N[5]C[5,6a]C)(O){2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.4860	0.000	1	126.4860	0.000	1	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.9013	0.022	3	127.0114	0.357	12	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	128.2960	0.000	1	127.0114	0.357	12	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.3465	0.173	2	127.0114	0.357	12	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	127.0970	0.000	1	127.0114	0.357	12	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	127.0740	0.658	4	127.0114	0.357	12	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4,5]O[4])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	127.0510	0.000	1	127.0114	0.357	12	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.2980	0.000	1	126.4915	0.075	2	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]O[4])(N[5]C[5,6a]C)(O){1|Cl<1>,1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[4,5]N[5])	126.6850	0.000	1	126.4915	0.075	2	126.8995	0.293	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5,6]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5,6]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	124.2337	0.115	3	124.2337	0.013	3	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	123.8055	0.049	2	123.8729	0.186	11	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[4,5]N[5])	124.2275	0.028	2	123.8729	0.186	11	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[4,5]N[5])	123.3375	0.037	2	123.8729	0.186	11	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	124.0708	0.510	4	123.8729	0.186	11	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	O(C[5]C[4,5]N[5])	123.5780	0.000	1	123.8729	0.186	11	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	124.6520	0.000	1	124.8748	0.060	4	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	125.1220	0.000	1	124.8748	0.060	4	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|H<1>,4|C<3>}	O(C[5]C[4,5]N[5])	124.6770	0.000	1	124.8748	0.060	4	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[6a]C[5])(O){1|Cl<1>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|Cl<1>,2|H<1>,4|C<3>}	O(C[5]C[4,5]N[5])	125.0480	0.000	1	124.8748	0.060	4	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	O(C[5]C[4,5]N[5])	123.4570	0.017	2	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|S<2>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|C<4>,1|S<2>,2|C<3>,4|H<1>}	O(C[5]C[4,5]N[5])	124.1660	0.000	1	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	123.3990	0.448	4	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	123.6260	0.055	2	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	O(C[5]C[4,5]N[5])	123.3060	0.000	1	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[4,5]N[5])	124.1300	0.014	2	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,4|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[4,5]N[5])	123.3645	0.029	2	123.5874	0.145	14	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[6a]C[4])(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	O(C[5]C[4,5]N[5])	123.9940	0.119	2	123.9940	0.014	2	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]S[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]S[4]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|C<4>,1|S<2>,2|C<3>,4|H<1>}	O(C[5]C[4,5]N[5])	124.7340	0.000	1	124.7340	0.000	1	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]N[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)(C[5]N[4,5]O)(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]N[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[4,5]O)(C[5]N[4,5]O)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[4,5]N[5])	126.6370	0.000	1	126.6370	0.000	1	124.0107	0.493	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,3x6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,3x6]O)2(C[6a]C[6a]2)	O(C[5]C[5,3x6]N[5])	C[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(N[5]C[6a]C[5])(O){1|O<1>,3|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[5,3x6]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,3x6]N[5])	124.2070	0.000	1	124.2070	0.000	1	124.2070	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C[6])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6,6]N[5])	C[5](C[5,5,6,6]C[5,5,6,6]C[5,5,6]C[6])(N[5]C[6a]C[5])(O){1|O<1>,3|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,5,6,6]N[5])	123.4510	0.386	2	123.4510	0.149	2	123.4510	0.149	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|S<2>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	125.1408	0.389	5	125.0465	0.174	6	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|S<2>,2|C<3>,2|N<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.5750	0.000	1	125.0465	0.174	6	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.2793	0.398	3	124.2793	0.158	3	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2Br)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2Br)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|P<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.9590	0.000	1	124.9590	0.000	1	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|P<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.1550	0.000	1	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|P<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|C<4>,1|P<4>,2|C<3>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.0035	0.566	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	125.3935	0.598	4	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	123.9023	0.182	4	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.7108	0.287	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.2270	0.135	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(C[5]C[5,5,6]N[5])	124.5327	0.198	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>,2|S<2>}	O(C[5]C[5,5,6]N[5])	123.8110	0.346	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.3293	0.071	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.2917	0.131	10	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.7630	0.000	1	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.1535	0.722	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.0025	0.224	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.2150	0.419	16	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|P<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.9250	0.204	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|S<3>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.2100	0.000	1	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|F<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.5645	0.510	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.6015	0.293	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	125.0347	0.283	3	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.7750	0.000	1	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.3040	0.608	11	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|S<3>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	123.7870	0.000	1	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.4877	0.310	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(C[5]C[5,5,6]N[5])	124.3595	0.297	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.0414	0.174	7	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	123.9028	0.213	6	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.0725	0.181	4	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	123.7835	0.128	4	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	123.8047	0.299	12	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.3970	0.178	4	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	123.9235	0.491	10	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,5,6]N[5])	123.7073	0.305	4	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.0000	0.543	12	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){2|H<1>,3|C<3>,3|C<4>}	O(C[5]C[5,5,6]N[5])	124.1380	0.591	2	124.1928	0.245	168	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]P[5,5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]P[5,5,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,1|W<6>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(C[6a]C[6a]2){1|C<4>,1|P<4>,2|C<3>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.5060	0.632	2	124.5060	0.400	2	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[6a]C[5])(O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]O)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5,6]N[5])	124.3100	0.409	2	124.3100	0.167	2	124.2314	0.263	182	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]N)(O)	N[5](C[5]C[5,5,6]O)2(NCH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]N)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(NCH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.4260	0.000	1	123.4260	0.000	1	123.4260	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]N[5])(O)	N[5](C[5]C[5,5,6]O)2(N[5]C[5]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]N[5])(O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(N[5]C[5]2){2|H<1>,2|O<1>,4|C<4>}	O(C[5]C[5,5,6]N[5])	123.5938	0.842	4	123.5938	0.710	4	123.5938	0.710	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.0250	0.074	2	124.0250	0.005	2	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5,6]O)2{2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,5,6]N[5])	124.3850	0.129	2	124.0438	0.208	6	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,5,6]O)2{2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,5,6]N[5])	123.8732	0.473	4	124.0438	0.208	6	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,1|O<2>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2{2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5,6]N[5])	124.1690	0.242	2	123.9529	0.141	14	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,4|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2{2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5,6]N[5])	124.1962	0.309	6	123.9529	0.141	14	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|N<2>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2{2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	123.6623	0.251	4	123.9529	0.141	14	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|N<2>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,5,6]O)2{2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5,6]N[5])	123.5885	0.244	2	123.9529	0.141	14	123.9843	0.139	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[3,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[3,5]C[5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.3340	0.000	1	127.3340	0.000	1	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.3480	0.000	1	127.3480	0.000	1	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.9414	0.512	5	125.9414	0.263	5	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.2840	0.000	1	126.8449	0.276	7	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.6845	0.166	2	126.8449	0.276	7	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.3700	0.249	2	126.8449	0.276	7	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.0480	0.000	1	126.8449	0.276	7	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.4730	0.000	1	126.8449	0.276	7	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.6440	0.000	1	127.6440	0.000	1	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.4490	0.000	1	126.4490	0.000	1	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.0420	0.119	2	125.8443	0.638	9	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1640	0.000	1	125.8443	0.638	9	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.8890	0.242	2	125.8443	0.638	9	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.6830	0.164	3	125.8443	0.638	9	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5240	0.000	1	125.8443	0.638	9	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.0090	0.000	1	125.0090	0.000	1	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CNO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CNO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.2203	0.159	6	126.2203	0.025	6	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.9795	0.210	2	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.0130	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.6485	0.258	2	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.6480	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	127.2370	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,1|S<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.9150	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.9175	0.192	2	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,1|N<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	128.0050	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.8450	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.6820	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.1540	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.3225	0.319	2	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.0990	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.1370	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,2|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.2960	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.9850	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.4210	0.000	1	126.9130	0.780	21	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.3940	0.000	1	126.3940	0.000	1	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.2500	0.000	1	127.1167	0.156	4	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.9780	0.000	1	127.1167	0.156	4	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.1195	0.657	2	127.1167	0.156	4	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.5590	0.000	1	127.2950	0.139	2	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.0310	0.000	1	127.2950	0.139	2	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	128.3950	0.000	1	128.3970	0.000	2	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(COO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	128.3990	0.000	1	128.3970	0.000	2	126.6572	0.785	62	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C[6a])(O){1|H<1>,1|N<3>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5,5]N[5])	125.2785	0.012	2	125.2785	0.000	2	126.0540	0.895	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,1|S<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5,5]N[5])	126.4550	0.000	1	126.4550	0.000	1	126.0540	0.895	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(C[6a]C[6a]2){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	127.2040	0.000	1	127.2040	0.000	1	126.0540	0.895	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(COO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(COO){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.4980	0.000	1	124.4980	0.000	1	124.4980	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.5727	0.294	3	124.4884	0.260	19	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.8200	0.503	4	124.4884	0.260	19	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.7670	0.000	1	124.4884	0.260	19	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.5580	0.741	2	124.4884	0.260	19	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,6|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.8320	0.344	3	124.4884	0.260	19	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	123.9838	0.327	6	124.4884	0.260	19	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.6540	0.000	1	124.2661	0.502	8	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.5640	0.000	1	124.2661	0.502	8	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	125.2890	0.000	1	124.2661	0.502	8	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	123.8380	0.706	4	124.2661	0.502	8	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.2700	0.000	1	124.2661	0.502	8	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.7250	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.5975	0.354	2	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	123.6380	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.0530	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	125.2870	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	123.9190	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	123.7832	0.920	5	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.5196	0.561	17	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	123.1750	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	123.9720	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.9783	1.019	3	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.2808	0.399	11	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.4855	0.404	2	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	123.2980	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.0530	0.728	5	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	123.8790	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.2120	0.000	1	124.2975	0.425	55	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[6a]C[5])(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,1|S<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	124.2050	0.687	3	124.2050	0.472	3	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,5]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	125.2230	0.000	1	125.2230	0.000	1	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.9005	0.861	2	124.9005	0.741	2	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.4100	0.000	1	124.4100	0.000	1	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	125.0480	0.000	1	124.6833	0.092	4	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|N<2>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.7510	0.000	1	124.6833	0.092	4	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.3170	0.000	1	124.6833	0.092	4	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	124.6170	0.000	1	124.6833	0.092	4	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]O)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]O)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.5692	0.451	4	125.5692	0.204	4	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	125.0070	0.581	3	125.0070	0.338	3	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|S<2>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	124.7410	1.046	3	124.7410	1.095	3	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,5]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	123.7403	1.715	4	123.7403	2.943	4	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[6a]C[5])(O){1|H<1>,1|S<2>,5|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[6a]C[6a]2){1|O<2>,1|S<2>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	125.2340	0.000	1	125.2340	0.000	1	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]N[5,5]C[5]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(C[6a]C[6a]2){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.2240	0.000	1	126.2240	0.000	1	124.4449	0.559	109	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.4634	0.456	5	124.3405	0.257	6	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	123.7260	0.000	1	124.3405	0.257	6	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.1340	0.000	1	124.1360	0.000	2	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]N){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.1380	0.000	1	124.1360	0.000	2	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]S)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]S[5])(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|S<1>,5|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.4800	0.000	1	123.4800	0.000	1	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,6]C[5]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6]C[5]2)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	124.2760	0.000	1	124.2760	0.000	1	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O){1|O<1>,1|S<4>,4|C<3>,4|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	125.9860	0.000	1	125.9860	0.000	1	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]N[5]O){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.5793	1.139	4	126.5793	1.298	4	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]C[6a]C[5])(O){2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	126.1330	0.021	2	126.1330	0.000	2	125.0965	1.592	17	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6,6]N[5])	126.8660	0.000	1	126.3663	0.187	3	126.3663	0.187	3	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6,6]N[5])	126.1165	0.006	2	126.3663	0.187	3	126.3663	0.187	3	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6,6]O)2(C[6]C[6]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C[6])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.9100	0.320	2	124.9100	0.102	2	124.9100	0.102	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,3x6]C[5,6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,3x6]C[5,6,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.1350	0.000	1	124.3177	0.094	3	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,3x6]C[5,6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,3x6]C[5,6,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.4090	0.371	2	124.3177	0.094	3	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.3495	0.354	2	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.0550	0.500	3	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,6,6]N[5])	124.4540	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|P<2>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.5220	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.7160	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.7640	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.0710	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	124.3775	0.489	6	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	124.3854	0.598	18	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){1|S<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	124.3708	0.642	6	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.0175	0.497	15	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.3108	0.463	22	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,6,6]N[5])	124.3720	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	123.9420	0.194	10	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	123.3910	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|F<1>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.1833	0.767	4	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.3350	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	124.2470	0.612	20	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|Si<4>,1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	123.6790	0.000	1	124.1895	0.312	115	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[4x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[4x6]H)(N[5]C[6a]C[5])(O){1|Si<4>,1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	122.6320	0.000	1	122.6320	0.000	1	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[5x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[5x6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	122.6400	0.000	1	122.6400	0.000	1	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]P[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]P[3x6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,1|P<3>,4|C<3>}	N[5](C[5]C[5,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|P<3>,4|H<1>}	O(C[5]C[5,6,6]N[5])	125.0122	0.786	4	125.0122	0.618	4	124.1941	0.367	124	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]N)(O)	N[5](C[5]C[5,6,6]O)2(NCC)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]N)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(NCC){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.7010	0.286	2	123.7010	0.082	2	123.7010	0.082	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)2	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	124.4328	0.389	6	124.4328	0.151	6	124.2652	0.230	12	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6,6]O)2	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6,6]O)2{2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6,6]N[5])	124.1440	0.642	2	124.2763	0.259	3	124.2652	0.230	12	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6,6]O)2	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6,6]O)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	124.5410	0.000	1	124.2763	0.259	3	124.2652	0.230	12	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6,6]O)2	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6,6]O)2{2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6,6]N[5])	124.2050	0.484	2	124.2050	0.234	2	124.2652	0.230	12	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[4x6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6,6]O)2	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[4x6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6,6]O)2{1|N<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6,6]N[5])	123.3470	0.000	1	123.3470	0.000	1	124.2652	0.230	12	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]2)(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]2)(N[5]C[5,6]C[6a])(O){1|C<4>,7|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,4|H<1>,5|C<3>}	O(C[5]C[5,6]N[5])	126.8380	0.000	1	126.8380	0.000	1	126.8380	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.3920	0.000	1	125.3920	0.000	1	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.7845	0.401	2	124.7845	0.161	2	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.6220	0.000	1	125.8064	0.448	5	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.1740	0.000	1	125.8064	0.448	5	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.7453	0.898	3	125.8064	0.448	5	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	127.7400	0.000	1	126.9793	0.390	4	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.7257	0.447	3	126.9793	0.390	4	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.2510	0.000	1	126.0735	1.353	2	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.8960	0.000	1	126.0735	1.353	2	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.8960	0.000	1	125.9513	0.296	6	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.4010	0.000	1	125.9513	0.296	6	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.9500	0.000	1	125.9513	0.296	6	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.3550	0.000	1	125.9513	0.296	6	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.0530	0.297	2	125.9513	0.296	6	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[5,5,6]O){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.8795	0.706	2	124.8795	0.499	2	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.4050	0.000	1	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.7810	0.000	1	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.2360	0.000	1	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	127.0460	0.000	1	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.4660	0.000	1	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.6010	0.000	1	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.4165	1.054	6	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.5290	0.847	2	126.5066	0.645	14	126.1282	0.792	36	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(COO){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5])	124.9930	0.000	1	124.9930	0.000	1	125.5990	0.173	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6a]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6a]C[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(COO){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5])	125.8810	0.000	1	125.8810	0.000	1	125.5990	0.173	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	125.7610	0.136	2	125.7610	0.018	2	125.5990	0.173	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[3,6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[3,6]C[5,6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.5140	0.000	1	124.5140	0.000	1	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[3x6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[3x6]C[5,6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.7650	0.000	1	124.7650	0.000	1	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.5270	0.629	2	123.5804	0.891	9	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.7390	0.455	2	123.5804	0.891	9	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.9830	0.000	1	123.5804	0.891	9	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.0820	0.000	1	123.5804	0.891	9	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	122.9310	0.362	2	123.5804	0.891	9	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	121.7650	0.000	1	123.5804	0.891	9	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	125.4293	3.374	3	123.9718	1.998	20	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.8415	0.438	2	123.9718	1.998	20	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.3860	0.000	1	123.9718	1.998	20	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	123.9440	0.000	2	123.9718	1.998	20	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.0140	0.000	1	123.9718	1.998	20	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.5615	0.810	11	123.9718	1.998	20	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]O)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	O(C[5]C[5,6]N[5])	125.1870	0.000	1	125.1870	0.000	1	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(C[5]C[5,6]N[5])	123.9920	0.000	1	123.9920	0.000	1	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|B<3>,1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.6760	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.9050	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.6400	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.7510	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	123.8730	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.3670	0.717	5	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.4313	0.341	8	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	123.7965	0.394	2	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.0257	0.362	31	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6]N[5])	123.8600	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.9210	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,2|F<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	124.0650	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.3950	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|Cl<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	122.8585	0.046	2	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|F<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	123.8125	0.449	2	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.0423	0.462	12	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	124.2455	0.269	2	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.0170	0.000	1	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	123.1815	1.180	4	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.9039	0.647	8	124.0125	0.319	86	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]O[6]O)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]O[6]O)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(C[5]C[5,6]N[5])	126.4460	0.000	1	126.4460	0.000	1	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]C[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]C[5])(N[5]C[6a]C[5])(O){1|N<2>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){2|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5,6]N[5])	125.1750	0.000	1	125.1750	0.000	1	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.0035	0.086	2	124.6279	0.733	10	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.3352	0.623	5	124.6279	0.733	10	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,1|S<2>,3|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	125.1340	0.000	1	124.6279	0.733	10	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	125.7310	1.069	2	124.6279	0.733	10	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,2|F<1>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	123.9590	0.000	1	124.6455	0.221	6	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.7828	0.368	5	124.6455	0.221	6	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[6a]N[5])(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5,6]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6]N[5])	126.9550	0.000	1	126.7715	0.067	2	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[6a]N[5])(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[6a]C[5])(O){2|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5,6]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6]N[5])	126.5880	0.000	1	126.7715	0.067	2	124.1332	0.801	139	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]N)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]O)(NC[6a]H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]N)(O){1|O<1>,2|C<4>,6|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]O)(NC[6a]H){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.3390	0.000	1	123.3390	0.000	1	125.5708	2.544	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]N)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(NHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]N)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(NHH){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	126.3147	0.704	3	126.3147	0.495	3	125.5708	2.544	4	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6]C[6]2S[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]S[5]S)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2S[5])(N[5]C[6a]C[5])(O){1|S<1>,2|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.2090	0.000	1	124.2090	0.000	1	125.8790	5.578	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6]N[6]2O[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]O[5]N)	O(C[5]C[5,6]N[5])	C[5](C[5,6]N[6]2O[5])(N[5]C[6a]C[5])(O){1|N<2>,6|C<3>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]O[5]N){2|C<3>,2|H<1>,2|N<3>}	O(C[5]C[5,6]N[5])	127.5490	0.000	1	127.5490	0.000	1	125.8790	5.578	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:N[5]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[5]C[6])(N[5]C[6a]N[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[5]C[6])(N[5]C[6a]N[5])(O){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(N[5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	128.2910	0.000	1	128.2910	0.000	1	128.2910	0.000	1	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]2)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[5a,6a]N[6a])(C[5]C[5,6]O)2	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]2)(N[5]C[6a]C[5])(O){1|C<3>,1|N<2>,1|O<1>,4|C<4>,4|H<1>}	N[5](C[6a]C[5a,6a]N[6a])(C[5]C[5,6]O)2{1|N<2>,2|C<3>,4|C<4>}	O(C[5]C[5,6]N[5])	123.2010	0.052	2	123.2010	0.003	2	123.2010	0.003	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	126.5270	0.000	1	126.4630	0.008	2	126.4630	0.008	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(COO){3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	126.3990	0.000	1	126.4630	0.008	2	126.4630	0.008	2	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]BrC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]BrC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.9420	0.000	1	127.9420	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9705	0.146	2	126.2558	0.149	4	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.5410	0.315	2	126.2558	0.149	4	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.5731	0.817	14	126.5731	0.668	14	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,2|C<3>,2|F<1>}	O(C[5]C[5]N[5])	127.1920	0.000	1	127.1920	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.5890	0.000	1	125.5890	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.7410	0.000	1	125.7410	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.8660	0.000	1	126.8578	0.373	5	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	127.1058	0.297	4	126.8578	0.373	5	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.3180	0.000	1	126.3180	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.7790	0.000	1	126.5540	0.101	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.3290	0.000	1	126.5540	0.101	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.8710	0.000	1	125.8710	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.9730	0.000	1	127.0995	0.032	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	127.2260	0.000	1	127.0995	0.032	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.9310	0.000	1	125.9310	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.1465	0.271	2	126.1465	0.073	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6080	0.000	1	125.6080	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.9735	0.625	6	126.9331	0.337	7	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.6910	0.000	1	126.9331	0.337	7	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.9070	0.000	1	127.9070	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.5900	0.000	1	126.5900	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]O){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	125.5330	0.079	2	125.5330	0.006	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(C[5]C[5]N[5])	128.3930	0.000	1	128.0880	0.186	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(COO){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	127.7830	0.000	1	128.0880	0.186	2	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCO){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6600	0.000	1	125.6600	0.000	1	126.6090	0.616	51	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C[6a])(O){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.0020	0.000	1	126.0020	0.000	1	125.3730	0.567	6	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.8740	0.000	1	125.8740	0.000	1	125.3730	0.567	6	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C[6a])(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|O<2>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.6400	0.000	1	125.6400	0.000	1	125.3730	0.567	6	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C[6a])(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	125.6540	0.000	1	125.6540	0.000	1	125.3730	0.567	6	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C[6a])(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C[6a])(O){9|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	124.5340	0.793	2	124.5340	0.629	2	125.3730	0.567	6	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	124.6875	0.763	2	124.6875	0.582	2	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCC){4|H<1>}	O(C[5]C[5]N[5])	123.8795	0.286	4	123.8795	0.082	4	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CCH){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	122.9260	0.000	1	122.9023	0.680	3	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCH){4|H<1>}	O(C[5]C[5]N[5])	122.8905	1.166	2	122.9023	0.680	3	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCN){4|H<1>}	O(C[5]C[5]N[5])	124.3260	0.287	2	124.3260	0.082	2	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CN[5]N)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CN[5]N){4|H<1>}	O(C[5]C[5]N[5])	123.8978	0.391	4	123.8978	0.153	4	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CN[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CN[5]O){4|H<1>}	O(C[5]C[5]N[5])	123.8175	0.134	4	123.8175	0.018	4	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[5a]O){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	125.7180	0.000	1	125.7180	0.000	1	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	125.4890	0.000	1	125.4890	0.000	1	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){3|H<1>}	O(C[5]C[5]N[5])	126.0420	0.000	1	126.0420	0.000	1	124.1074	0.803	22	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]O)(NC[6a]H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)(C[5]C[5]O)(NC[6a]H){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.6610	0.000	1	123.6610	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)2(NC[6a]C)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(NC[6a]C){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.2670	0.000	1	124.2670	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)2(NC[6a]H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(NC[6a]H){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.8680	0.000	1	123.8680	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)2(NCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]N)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(NCH){4|H<1>}	O(C[5]C[5]N[5])	124.1630	0.792	2	124.1630	0.627	2	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)2(NC[6a]C)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)2(NC[6a]C){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.6850	0.000	1	123.6850	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)2(NC[6a]H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]N)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]O)2(NC[6a]H){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.8370	0.000	1	123.8370	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]N)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	125.7415	0.214	2	125.7415	0.046	2	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(NHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.8280	0.000	1	126.8280	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(NCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]N)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(NCH){3|H<1>}	O(C[5]C[5]N[5])	124.9120	0.000	1	124.9120	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(NCC)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(NCC){2|H<1>}	O(C[5]C[5]N[5])	124.0950	0.000	1	124.0950	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(NHP)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(NHP){2|H<1>}	O(C[5]C[5]N[5])	122.9810	0.000	1	122.9810	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(NCH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(NCH){2|H<1>}	O(C[5]C[5]N[5])	123.1500	0.000	1	123.1500	0.000	1	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:N-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]O)(C[5]S[5]S)(NHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(NHH){2|H<1>}	O(C[5]C[5]N[5])	122.9170	1.655	2	122.9170	2.738	2	124.1829	1.485	16	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(CCH){4|H<1>}	O(C[5]C[5]N[5])	123.5575	0.105	2	123.5575	0.011	2	125.1514	1.195	10	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){3|C<4>}	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[5]O){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.3350	0.165	2	126.3350	0.027	2	125.1514	1.195	10	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.9200	0.000	1	125.2458	0.666	5	125.1514	1.195	10	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.8697	0.889	3	125.2458	0.666	5	125.1514	1.195	10	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|H<1>,2|C<4>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.7000	0.000	1	125.2458	0.666	5	125.1514	1.195	10	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|H<1>,2|C<4>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CC[5]O){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.5000	0.000	1	125.5000	0.000	1	125.1514	1.195	10	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.8500	0.000	1	124.8500	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.7320	0.000	1	125.0970	0.266	2	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5]C[6]H)(N[5]C[6a]C[5])(O){1|O<1>,3|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.4620	0.000	1	125.0970	0.266	2	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]S[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](C[5]C[5]S[5]C)(N[5]C[6a]C[5])(O){1|N<3>,1|S<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.7170	0.000	1	123.7170	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.5790	0.000	1	124.5790	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5a]N[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]N[5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|O<2>,1|S<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]S){1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.4850	0.000	1	126.4850	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6,6]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6,6]C[5]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.5050	0.000	1	124.5050	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6]S[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S)	O(C[5]C[5]N[5])	C[5](C[5]C[6]S[5]C)(N[5]C[6a]C[5])(O){1|H<1>,1|S<1>,2|C<3>,2|C<4>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]S){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	122.5800	0.000	1	122.5800	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]2C[5])(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2C[5])(N[5]C[6a]C[5])(O){1|O<1>,2|H<1>,6|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.2540	0.316	3	124.2540	0.100	3	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[6a]C[5])(O){1|H<1>,6|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	124.7470	0.000	1	124.7470	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{4|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.4297	0.239	3	124.3960	0.032	5	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O){1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)2{3|C<3>,5|H<1>}	O(C[5]C[5]N[5])	124.3455	0.081	2	124.3960	0.032	5	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]O)2{1|C<4>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.0850	0.000	1	124.0850	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]2)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O){1|N<3>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]N[5]2){3|C<3>,5|C<4>}	O(C[5]C[5]N[5])	125.6470	0.156	2	125.6470	0.024	2	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(O){1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]O[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.7790	0.000	1	126.7790	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]S[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]S[5]C)(N[5]C[6a]C[5])(O){1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.6620	0.000	1	123.6620	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]S[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]S[5]H)(N[5]C[6a]C[5])(O){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]C){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	122.4040	0.000	1	122.4040	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]S[5]S)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]S[5]S)(N[5]C[6a]C[5])(O){1|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(C[5]S[5]O){1|S<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.2260	0.000	1	124.2260	0.000	1	124.5354	1.006	24	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.0560	0.000	2	125.3383	0.239	3	125.2062	0.402	5	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.9030	0.000	1	125.3383	0.239	3	125.2062	0.402	5	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	N[5,6]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]O){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.0080	0.998	2	125.0080	0.997	2	125.2062	0.402	5	124.7329	1.481	946	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	B[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](B[5]C[6a]2N[5])(N[5]C[5]C)(O)	N[5](C[5]B[5]O)(C[5]N[5]H)(CCCH)	O(C[5]B[5]N[5])	C[5](B[5]C[6a]2N[5])(N[5]C[5]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5]B[5]O)(C[5]N[5]H)(CCCH){1|C<4>,2|C<3>}	O(C[5]B[5]N[5])	121.1240	0.000	1	121.1240	0.000	1	121.1240	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3)	O(C[5]C[3,5,6]N[5])	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5,6]N[5])	124.2190	0.000	1	124.4100	0.073	2	124.4100	0.073	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3)	O(C[5]C[3,5,6]N[5])	C[5](C[3,5,6]C[5,6,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[3,5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5,6]N[5])	124.6010	0.000	1	124.4100	0.073	2	124.4100	0.073	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.2150	0.000	1	125.2150	0.000	1	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|Cl<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.2420	0.000	1	125.0595	0.067	2	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	124.8770	0.000	1	125.0595	0.067	2	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,6]C[3])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.4740	0.000	1	125.4740	0.000	1	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.3690	0.000	1	125.5888	0.277	4	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.3287	0.101	3	125.5888	0.277	4	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.4930	0.000	1	125.1832	0.519	6	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|Br<1>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.0780	0.000	1	125.1832	0.519	6	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.4370	0.000	1	125.1832	0.519	6	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	124.6970	0.218	3	125.1832	0.519	6	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.8970	0.000	1	125.8294	0.424	7	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.8997	0.527	3	125.8294	0.424	7	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]C)(O){3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.4033	0.380	3	125.8294	0.424	7	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[3,5]N[5])	127.4390	0.119	2	126.8343	1.104	3	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]N[3])(N[5]C[5,6a]C)(O){1|S<3>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	O(C[5]C[3,5]N[5])	125.6250	0.000	1	126.8343	1.104	3	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[3,5]N[5])	127.5375	0.141	2	127.5375	0.020	2	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	O(C[5]C[3,5]N[5])	126.2805	0.177	2	126.8232	0.329	6	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]O[3])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[3,5]N[5])	127.0945	0.492	4	126.8232	0.329	6	125.9870	0.914	32	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3,5]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.7695	1.186	2	125.7695	1.406	2	125.2628	1.671	5	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	124.0875	0.462	2	124.9250	2.211	3	125.2628	1.671	5	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,6a]C[3]2)(N[5]C[5,6a]S)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[3,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.6000	0.000	1	124.9250	2.211	3	125.2628	1.671	5	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]O)2(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[3,5]O)2(CH3){1|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	124.0305	0.177	2	124.0305	0.032	2	125.1034	0.692	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]O)2(CC3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[3,5]O)2(CC3){1|C<4>,2|H<1>}	O(C[5]C[3,5]N[5])	126.0035	0.625	4	126.0035	0.391	4	125.1034	0.692	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(O)	N[5](C[5]C[3,5]O)2(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[3,5]O)2(CH3){1|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	124.6415	0.111	2	124.6415	0.012	2	125.1034	0.692	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]N[3])(N[5]C[5]C)(O)	N[5](C[5]C[3,5]O)2(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]N[3])(N[5]C[5]C)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[3,5]O)2(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>}	O(C[5]C[3,5]N[5])	125.2645	0.103	2	125.2645	0.011	2	125.1034	0.692	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]O)2(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]N[3]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[3,5]O)2(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>}	O(C[5]C[3,5]N[5])	124.6770	0.041	2	124.6770	0.002	2	125.1034	0.692	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]C[5])(O)	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(C[5]C[5]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2C[5])(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|C<3>,6|H<1>}	N[5](C[5]C[3,5]O)(C[6a]C[6a]2)(C[5]C[5]HH){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[3,5]N[5])	126.5110	0.000	1	126.5110	0.000	1	126.5110	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3x5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6,6]O)2(CC[6a]HH)	O(C[5]C[3x5,6,6]N[5])	C[5](C[3x5,6,6]C[3x5,6,6]C[5,5,6]2)(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	N[5](C[5]C[3x5,6,6]O)2(CC[6a]HH){4|C<4>}	O(C[5]C[3x5,6,6]N[5])	124.4655	0.166	2	124.4655	0.028	2	124.4655	0.028	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5,6]C[4,5,6]C[6,6a]C[4,6])(N[5]C[5]C)(O)	N[5](C[5]C[4,5,6]O)2(CCHH)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,5,6]C[6,6a]C[4,6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5,6]O)2(CCHH){2|C<3>,2|C<4>}	O(C[5]C[4,5,6]N[5])	124.1735	0.189	2	124.1735	0.036	2	124.2713	0.047	3	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5,6]C[4,6]C[5,6]C[4])(N[5]C[5]C)(O)	N[5](C[5]C[4,5,6]O)(C[5]C[5,6]O)(CH3)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,6]C[5,6]C[4])(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[4,5,6]O)(C[5]C[5,6]O)(CH3){1|C<4>,2|C<3>}	O(C[5]C[4,5,6]N[5])	124.4670	0.000	1	124.4670	0.000	1	124.2713	0.047	3	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[4,5]N[5])	127.0610	0.000	1	126.8275	0.109	2	127.1625	0.629	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[4,5]N[5])	126.5940	0.000	1	126.8275	0.109	2	127.1625	0.629	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[4,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[4,5]N[5])	126.6820	0.000	1	126.6820	0.000	1	127.1625	0.629	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[4,5]O)(CC3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[4,5]O)(CC3){1|C<4>,1|N<3>,2|C<3>}	O(C[5]C[4,5]N[5])	128.3130	0.000	1	128.3130	0.000	1	127.1625	0.629	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	O(C[5]C[4,5]N[5])	125.6250	0.000	1	125.1330	0.354	4	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	O(C[5]C[4,5]N[5])	124.4400	0.000	1	125.1330	0.354	4	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	O(C[5]C[4,5]N[5])	125.6340	0.000	1	125.1330	0.354	4	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,2|C<4>}	O(C[5]C[4,5]N[5])	124.8330	0.000	1	125.1330	0.354	4	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,1|C<3>,1|C<4>}	O(C[5]C[4,5]N[5])	125.6870	0.000	1	125.4930	0.075	2	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CH3)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]Cl)(N[5]C[5]C)(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[4,5]O)2(CH3){2|Cl<1>,1|C<3>,1|C<4>}	O(C[5]C[4,5]N[5])	125.2990	0.000	1	125.4930	0.075	2	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|O<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	124.7850	0.000	1	123.6482	2.149	6	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|S<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	125.3600	0.000	1	123.6482	2.149	6	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	122.8903	1.495	3	123.6482	2.149	6	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]O)2(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	123.0730	0.000	1	123.6482	2.149	6	124.4506	1.798	12	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O)	N[5](C[5]C[4,5]O)2(C[6]C[6]2H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4,6]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	N[5](C[5]C[4,5]O)2(C[6]C[6]2H){4|C<4>,6|H<1>}	O(C[5]C[4,5]N[5])	124.4822	0.370	12	124.4822	0.137	12	124.3552	0.243	14	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C[6])(O)	N[5](C[5]C[4,5]O)2(C[6]C[6]2H)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	N[5](C[5]C[4,5]O)2(C[6]C[6]2H){1|N<3>,1|O<1>,3|C<4>,4|H<1>}	O(C[5]C[4,5]N[5])	123.5935	0.542	2	123.5935	0.294	2	124.3552	0.243	14	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,3x6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,3x6]C[5,3x6]C[3x6]S[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,3x6]O)2(CC[6a]HH)	O(C[5]C[5,3x6]N[5])	C[5](C[5,3x6]C[5,3x6]C[3x6]S[6])(N[5]C[5]C)(O){1|Br<1>,1|C<4>,1|O<1>,1|S<2>,3|C<3>}	N[5](C[5]C[5,3x6]O)2(CC[6a]HH){2|C<4>,2|S<2>}	O(C[5]C[5,3x6]N[5])	123.9600	0.867	2	124.6490	0.520	6	124.7330	0.455	8	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,3x6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,3x6]C[5,3x6]C[3x6]S[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,3x6]O)2(CC[6a]HH)	O(C[5]C[5,3x6]N[5])	C[5](C[5,3x6]C[5,3x6]C[3x6]S[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,1|S<2>,3|C<3>}	N[5](C[5]C[5,3x6]O)2(CC[6a]HH){2|C<4>,2|S<2>}	O(C[5]C[5,3x6]N[5])	125.0547	0.436	3	124.6490	0.520	6	124.7330	0.455	8	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,3x6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,3x6]C[5,3x6]C[3x6]S[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,3x6]O)2(CC[6a]HH)	O(C[5]C[5,3x6]N[5])	C[5](C[5,3x6]C[5,3x6]C[3x6]S[6])(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|S<2>,4|C<3>}	N[5](C[5]C[5,3x6]O)2(CC[6a]HH){2|C<4>,2|S<2>}	O(C[5]C[5,3x6]N[5])	124.8100	0.000	1	124.6490	0.520	6	124.7330	0.455	8	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,3x6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,3x6]C[5,6,6]C[3x6]C[6,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,3x6]O)(C[5]C[5,6,6]O)(CCHH)	O(C[5]C[5,3x6]N[5])	C[5](C[5,3x6]C[5,6,6]C[3x6]C[6,6])(N[5]C[5]C)(O){1|Cl<1>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,3x6]O)(C[5]C[5,6,6]O)(CCHH){1|C<4>,2|C<3>}	O(C[5]C[5,3x6]N[5])	124.9850	0.642	2	124.9850	0.412	2	124.7330	0.455	8	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5,6]N[5])	125.6300	0.000	1	125.8990	0.145	2	125.8312	0.141	6	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5,6]N[5])	126.1680	0.000	1	125.8990	0.145	2	125.8312	0.141	6	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O){1|C<2>,2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5,6]N[5])	126.2080	0.000	1	126.2080	0.000	1	125.8312	0.141	6	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CHHO)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(N[5]C[5,6a]C)(O){1|C<2>,1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5,6]O)(CHHO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5,6]N[5])	125.2320	0.000	1	125.2320	0.000	1	125.8312	0.141	6	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,6,6a]C[5,5,6]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,5,6]O)(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,6,6a]C[5,5,6]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5,6]N[5])	125.8745	0.216	2	125.8745	0.047	2	125.8312	0.141	6	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6,6]C[5,5,6]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.6315	1.329	2	123.6315	1.765	2	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2Br)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2Br)(N[5]C[5]C)(O){1|Br<1>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(CH3){2|Br<1>,2|C<4>}	O(C[5]C[5,5,6]N[5])	124.5255	0.388	2	124.5255	0.151	2	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CCCH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CCCH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.8175	0.451	4	123.9898	0.212	6	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CCCH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(CCCH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.3345	0.308	2	123.9898	0.212	6	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.9883	0.408	18	123.8370	0.473	40	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.2044	0.519	14	123.8370	0.473	40	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.8037	0.301	6	123.8370	0.473	40	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.0035	0.063	2	123.8370	0.473	40	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[5a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(CC[5a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.2630	0.013	2	124.3083	0.098	4	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[5a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CC[5a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.3535	0.535	2	124.3083	0.098	4	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[6]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(CC[6]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.8205	0.006	2	123.8205	0.000	2	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5,6]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	125.0080	0.281	2	124.1530	0.272	12	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.6540	0.095	2	124.1530	0.272	12	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5](C[5]C[5,5,6]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.3335	0.185	2	124.1530	0.272	12	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.9742	0.361	6	124.1530	0.272	12	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.9213	0.108	4	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.1765	0.435	11	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.4290	0.000	1	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	124.0795	0.463	2	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.6097	0.384	6	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.4405	0.511	2	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(O){1|Si<4>,1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.9780	0.023	2	123.9539	0.192	28	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]C[5,6]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)(C[5]N[5]S)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]C[5,6]N[5])(N[5]C[5]C)(O){1|Cl<1>,1|C<3>,1|S<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5,6]O)(C[5]N[5]S)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5,5,6]N[5])	124.9570	0.000	1	124.9570	0.000	1	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]C[5,6a]N[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]C[5,6a]N[5,6])(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5]C[5,5,6]O)2(CH3){1|C<3>,1|C<4>,2|N<3>}	O(C[5]C[5,5,6]N[5])	126.1750	0.000	1	126.1750	0.000	1	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]N[5,6,6]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)2(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]N[5,6,6]C[5,5])(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5,6]O)2(CH3){1|C<3>,1|C<4>,2|N<3>}	O(C[5]C[5,5,6]N[5])	125.1650	0.000	1	125.1650	0.000	1	123.9944	0.404	99	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]C)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6]C[5,5,6]C[6])(C[5]C[5,5]O)(CH3){1|N<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	125.3750	0.000	1	125.3750	0.000	1	125.3750	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5,6a]C[5,6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5,6a]C[5,6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	124.5370	0.076	2	124.5370	0.006	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5a]C[5,6a]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5a]C[5,6a]2)(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	125.6410	0.222	2	125.6410	0.049	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5a]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5a]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.0210	0.000	1	124.8330	0.071	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5a]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5a]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	124.6450	0.000	1	124.8330	0.071	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6,6]C[5,6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6,6]C[5,6a]C[5])(N[5]C[5,6a]C)(O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.4310	0.000	1	124.4310	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	125.8610	0.000	1	125.8610	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.4700	0.000	1	125.4700	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.6180	0.000	1	125.8840	0.171	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|Cl<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.3600	0.000	1	125.8840	0.171	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(O){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.6740	0.000	1	125.8840	0.171	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2N[5,5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2N[5,5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	125.6110	0.000	1	125.6110	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C)(O){1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<2>,3|C<3>}	O(C[5]C[5,5]N[5])	126.8500	0.000	1	126.8500	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	126.7780	0.000	1	126.7780	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6050	0.000	1	125.6050	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[3,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[3,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6240	0.000	1	125.6240	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<2>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.7270	0.000	1	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.3370	0.771	3	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.4360	0.000	1	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.1826	0.327	5	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5920	0.000	1	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.7725	0.385	6	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.1900	0.000	1	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|O<2>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.3240	0.000	1	125.7804	0.253	19	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<2>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1290	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<2>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1890	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.3363	0.387	7	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5600	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.2325	0.248	2	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.5370	0.195	2	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.7105	0.243	2	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.3050	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|C<4>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.5300	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.1480	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	123.6230	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|O<2>,1|S<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8265	0.180	2	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){1|O<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.9490	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.7030	0.000	1	125.5460	0.514	24	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.4385	0.013	2	125.8162	0.616	5	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0540	0.000	1	125.8162	0.616	5	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5,5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.0750	0.731	2	125.8162	0.616	5	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|S<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.5123	0.228	3	125.5123	0.052	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[5a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[5a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0990	0.000	1	126.0990	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6975	0.046	2	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6280	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5640	0.386	3	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6330	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.5680	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|S<2>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6610	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.1140	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2065	1.124	2	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|O<2>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.5210	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0680	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){3|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.1650	0.000	1	126.1239	0.550	15	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.8020	0.000	1	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8090	0.000	1	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.5990	0.000	1	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){1|S<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.2390	0.277	2	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7773	0.445	3	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.4170	0.000	1	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	124.8510	0.000	1	125.6288	0.324	10	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.9560	0.000	1	126.2026	0.184	7	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.9300	0.000	1	126.2026	0.184	7	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1064	0.342	5	126.2026	0.184	7	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0566	0.357	5	126.1830	0.204	7	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.9640	0.000	1	126.1830	0.204	7	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O[5])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|Cl<1>,1|C<4>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0340	0.000	1	126.1830	0.204	7	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.1300	0.000	1	125.3855	1.109	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.6410	0.000	1	125.3855	1.109	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1910	0.000	1	125.6000	0.699	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]C[5,6a]C)(O){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.0090	0.000	1	125.6000	0.699	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5,5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	124.7310	0.000	1	124.7310	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.3760	0.000	1	125.7180	0.866	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.0600	0.000	1	125.7180	0.866	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	124.6070	0.000	1	124.4055	0.081	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	124.2040	0.000	1	124.4055	0.081	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1910	1.129	2	125.7030	1.351	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	124.7270	0.000	1	125.7030	1.351	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.9370	0.000	1	125.9370	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.2440	0.000	1	126.3725	1.519	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.5010	0.000	1	126.3725	1.519	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CHHO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,6]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CHHO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.8330	0.000	1	125.8330	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.3385	0.291	2	125.9171	0.629	8	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.0300	0.000	1	125.9171	0.629	8	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.0335	0.170	2	125.9171	0.629	8	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.7660	0.000	1	125.9171	0.629	8	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.8985	1.281	2	125.9171	0.629	8	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,1|C<4>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|Br<1>,1|C<4>,3|C<3>}	O(C[5]C[5,5]N[5])	125.2030	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1750	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.2630	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,1|S<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.7780	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.6080	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.2430	0.641	3	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5790	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8480	0.365	2	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.3950	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.8245	0.186	2	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5180	0.430	3	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.6740	0.519	5	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.4720	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.7070	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8540	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|O<2>,2|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5930	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.3430	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.6200	0.093	2	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|Br<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.4900	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|Cl<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.0280	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5461	0.559	8	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,2|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.2300	0.000	1	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.4585	0.339	2	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){3|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.9645	1.590	2	125.5266	0.469	44	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	124.7530	0.308	2	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.3950	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,1|N<3>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.2555	0.977	2	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<2>,2|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	127.9940	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,1|S<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.6640	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.8900	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|I<1>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.9340	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.2620	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8300	0.045	2	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.6750	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1540	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8120	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	128.3850	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.6810	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<2>,2|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.1730	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.9310	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.1865	0.689	2	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.8840	0.409	4	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.8820	0.096	2	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.4640	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.5477	0.634	6	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	125.6610	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){4|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.6420	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	126.4500	0.000	1	125.9947	0.582	37	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CHHO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CHHO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.9680	0.000	1	126.9680	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5260	0.000	1	126.0033	0.363	6	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2190	0.000	1	126.0033	0.363	6	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1980	0.000	1	126.0033	0.363	6	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<2>,1|S<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5620	0.000	1	126.0033	0.363	6	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.2575	0.186	2	126.0033	0.363	6	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.1440	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.0740	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0888	0.194	6	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	125.9493	0.115	3	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6590	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.1860	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	127.2060	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.1150	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.2580	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.3120	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8110	0.021	2	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2240	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5200	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.0040	0.000	1	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.6009	0.479	7	126.0659	0.399	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.7950	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8650	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.4820	0.028	2	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.0950	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8840	0.774	2	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.1094	0.452	5	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	126.4295	0.271	2	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.5690	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5520	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	125.7520	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2000	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	127.3690	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|N<2>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6530	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|O<1>,1|S<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	127.8120	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){1|S<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.4970	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.7800	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7672	0.531	5	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(O){3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.3610	0.000	1	126.5267	0.479	29	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7380	0.000	1	126.4094	0.292	9	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	126.2287	0.779	3	126.4094	0.292	9	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5500	0.185	2	126.4094	0.292	9	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	126.9610	0.000	1	126.4094	0.292	9	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.3510	0.000	1	126.4094	0.292	9	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	126.8490	0.000	1	126.4094	0.292	9	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	128.5800	0.000	1	128.5800	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6202	0.344	4	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6860	0.000	1	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6425	0.839	2	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.7360	0.000	1	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	123.8595	0.749	2	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6600	0.000	1	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.4380	0.000	1	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	126.5170	0.115	2	126.2171	1.129	14	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6785	0.220	8	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2670	0.000	1	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	127.0160	0.000	1	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2860	0.000	1	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	127.3045	0.726	2	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5854	0.416	5	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	126.9265	0.132	2	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	128.1950	0.000	1	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7595	0.524	2	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){2|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.0610	0.000	1	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.2960	0.000	1	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.7170	0.443	3	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5,5]N[5])	127.2417	0.324	3	126.7204	0.309	31	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CHHO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CHHO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.8345	0.146	2	126.8345	0.021	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6890	0.000	1	125.8570	0.467	4	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.5797	0.489	3	125.8570	0.467	4	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.2470	0.126	2	125.7425	0.381	4	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,5]N[5])	126.2380	0.382	2	125.7425	0.381	4	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]C[5])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.8865	0.278	2	125.8865	0.077	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,5]N[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,5]N[5])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5,5]N[5])	127.5310	0.000	1	127.5310	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	124.4940	0.000	1	125.4545	1.845	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5,6]C[5])(N[5]C[5,6a]C)(O){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	126.4150	0.000	1	125.4545	1.845	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5,5]N[5])	125.2900	0.000	1	125.5720	0.139	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5,5]N[5])	125.7130	0.399	2	125.5720	0.139	3	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5,5]N[5])	125.7050	0.000	1	125.7050	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O){1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	128.4400	0.000	1	128.4400	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]O[5])(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.6195	0.004	2	126.6195	0.000	2	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CC[6a]HH){1|H<1>,1|N<3>,1|S<3>,2|C<3>}	O(C[5]C[5,5]N[5])	127.6410	0.000	1	127.6410	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]N[5]S[5])(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(CH3){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	O(C[5]C[5,5]N[5])	126.5510	0.000	1	126.5510	0.000	1	126.0019	0.648	357	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C[6])(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5,5]O)(C[6]C[6]2H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]2N[5])(N[5]C[5,6a]C[6])(O){1|H<1>,2|N<2>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5,5]O)(C[6]C[6]2H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,5]N[5])	126.2050	0.000	1	126.2050	0.000	1	126.2050	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(SC[6a]OO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5,6a]S)(O){2|C<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.3040	0.000	1	125.3040	0.000	1	125.3040	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5,6]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5,6]C[5,5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.7990	0.000	1	123.7990	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2C[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.2430	0.000	1	124.2430	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.3952	0.487	5	124.3787	0.191	6	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.2960	0.000	1	124.3787	0.191	6	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0315	0.097	2	124.0315	0.009	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.9920	0.000	1	124.0518	0.174	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.6370	0.000	1	124.0518	0.174	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|H<1>,2|N<3>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.4640	0.000	1	124.0518	0.174	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0830	0.055	2	124.0518	0.174	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.9940	0.000	1	123.9940	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.1185	0.117	2	123.9310	0.050	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0150	0.000	1	123.9310	0.050	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	123.7540	0.000	1	123.9310	0.050	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5,6]H)(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	N[5](C[5]C[5,5]O)2(CH3){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	123.6490	0.000	1	123.9310	0.050	5	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]2)(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.7090	0.000	1	123.7090	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]O)2(CCHH){1|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	124.9890	0.000	1	124.9890	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)2(CC[6a]HH){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	124.9390	0.000	1	124.9390	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.8500	0.520	9	124.0005	0.329	13	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.2675	0.842	2	124.0005	0.329	13	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)2(CCHH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.9670	0.000	1	124.0005	0.329	13	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CCHH){1|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	124.8550	0.000	1	124.0005	0.329	13	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CC[6]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.3630	0.000	1	124.0560	0.188	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)2(CC[6]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.7490	0.000	1	124.0560	0.188	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]CH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)2(CC[6a]CH){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.2955	0.269	2	125.2955	0.073	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.7643	0.556	4	123.8993	0.185	7	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.9910	0.000	1	123.8993	0.185	7	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|O<2>,3|C<4>}	N[5](C[5]C[5,5]O)2(CC[6a]HH){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	124.1310	0.000	1	123.8993	0.185	7	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.1160	0.000	1	123.8993	0.185	7	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0639	0.610	7	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0780	0.000	1	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0080	0.000	1	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]O)2(CH3){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	124.6410	0.182	2	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.5072	0.807	6	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0014	0.495	5	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.6390	0.000	1	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	123.5080	0.000	1	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>,1|S<2>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<4>,1|S<2>,2|H<1>}	O(C[5]C[5,5]N[5])	122.7640	0.000	1	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.0708	0.423	4	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.1550	0.000	1	124.1071	0.381	30	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,5]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	124.9790	0.000	1	124.9790	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]C)(O){1|O<1>,4|C<3>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,5]N[5])	125.4310	0.000	1	125.4310	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CC[6a]CH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(CC[6a]CH){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.4845	0.702	2	125.4845	0.493	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(CH3){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	124.9360	0.000	1	124.9360	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	125.2910	0.148	2	125.1662	0.102	9	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)2(CH3){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	125.1306	0.354	7	125.1662	0.102	9	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)2(CH3){1|C<4>,1|S<2>,2|H<1>}	O(C[5]C[5,5]N[5])	124.3560	0.000	1	124.3560	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)2(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)2(CCHH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.4070	0.000	1	124.4070	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O){1|H<1>,1|S<2>,3|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CCHH){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	O(C[5]C[5,5]N[5])	124.8900	0.127	2	124.8900	0.016	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O){1|H<1>,1|S<2>,3|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	O(C[5]C[5,5]N[5])	124.9670	0.000	1	124.7905	0.062	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O){1|H<1>,1|S<4>,3|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>,1|S<4>}	O(C[5]C[5,5]N[5])	124.6140	0.000	1	124.7905	0.062	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(O){1|N<3>,2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.5340	0.324	2	125.5340	0.105	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.1390	0.000	1	125.0925	0.004	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.0460	0.000	1	125.0925	0.004	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	126.4620	0.000	1	125.6887	0.490	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<3>,1|N<2>,2|H<1>}	O(C[5]C[5,5]N[5])	125.0980	0.000	1	125.6887	0.490	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.5060	0.000	1	125.6887	0.490	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,5]N[5])	126.3347	0.388	3	126.3347	0.151	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]O[5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]O[5]O)(CCHH){1|C<3>,1|C<4>}	O(C[5]C[5,5]N[5])	126.4270	0.000	1	126.4270	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<2>,1|N<3>}	O(C[5]C[5,5]N[5])	124.2560	0.000	1	124.2560	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]H)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]H)(CC[6a]HH){2|C<4>}	O(C[5]C[5,5]N[5])	126.3798	0.556	4	126.3798	0.309	4	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]N)(CHHO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5]N)(CHHO){1|C<3>,1|C<4>}	O(C[5]C[5,5]N[5])	126.9340	0.767	2	126.4177	1.094	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]N)(CHHO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|N<2>,1|O<2>,3|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]N)(CHHO){1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	125.3850	0.000	1	126.4177	1.094	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	125.8160	0.000	1	125.6773	0.121	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	125.6080	0.461	2	125.6773	0.121	3	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2S[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2S[5])(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CC[6a]HH){2|C<4>}	O(C[5]C[5,5]N[5])	124.5830	0.000	1	124.5830	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]2S[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]S)(CC3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2S[5])(N[5]C[5]C)(O){1|C<4>,1|S<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]O)(C[5]S[5]S)(CC3){2|C<4>}	O(C[5]C[5,5]N[5])	124.8640	0.000	1	124.8640	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]C)(CCCH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5]C)(O){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]C)(CCCH){1|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	122.9120	0.000	1	122.9120	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5]C)(O){1|O<1>,4|C<4>,4|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	122.6280	0.000	1	122.6280	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]N[5]O[5])(N[5]C[5]C)(O){1|N<2>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>}	O(C[5]C[5,5]N[5])	127.5310	0.000	1	127.5310	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]O[5]S[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]O[5]S[5])(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|O<2>}	O(C[5]C[5,5]N[5])	125.1490	0.000	1	125.1490	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,5]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[5]2)(N[5]C[5]C)(O){1|C<2>,1|O<1>,3|C<4>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.5570	0.000	1	125.5570	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]S)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|S<1>,1|S<2>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]S)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5,5]N[5])	125.7990	0.000	1	125.7990	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CCHH){1|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	124.9210	0.000	1	124.9210	0.000	1	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5,5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	125.7575	0.278	2	125.7575	0.077	2	124.6362	0.915	131	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]2)(O)	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[5]C[5]2H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]2)(O){1|S<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]C)(C[5]C[5,5]O)(C[5]C[5]2H){1|C<3>,1|O<2>,1|S<2>,2|C<4>,5|H<1>}	O(C[5]C[5,5]N[5])	125.0930	0.000	1	125.0930	0.000	1	125.0930	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(CC[6a]HH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6,6]N[5])	126.3640	0.000	1	126.3640	0.000	1	126.1255	0.114	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6a]C[3x6]C[6,6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<2>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6,6]N[5])	125.8870	0.000	1	125.8870	0.000	1	126.1255	0.114	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.9045	0.975	2	123.6291	0.399	7	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.4963	0.776	3	123.6291	0.399	7	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.6650	0.000	1	123.6291	0.399	7	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.4410	0.000	1	123.6291	0.399	7	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CC[6]HH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(CC[6]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.4705	0.776	4	123.4705	0.602	4	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.0044	0.411	5	123.8503	0.267	35	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5](C[5]C[5,6,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.2353	0.364	3	123.8503	0.267	35	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.1852	0.471	9	123.8503	0.267	35	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.1926	0.276	8	123.8503	0.267	35	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.3553	0.214	9	123.8503	0.267	35	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	123.6250	0.000	1	123.8503	0.267	35	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[4x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]O)2(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[4x6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5,6,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	122.5810	1.741	3	122.5810	3.031	3	123.7100	0.503	49	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6a]C[5,6]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6a]C[5,6]H)(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6]N[5])	124.8760	0.414	2	124.8760	0.172	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6a]C[5,6]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6a]C[5,6]O)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	124.9320	0.865	3	124.9320	0.749	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6a]C[6]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6a]C[6]C)(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.8135	0.353	2	125.8135	0.125	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[3x6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[3x6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.1010	0.000	1	126.1010	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6,6])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.1095	0.204	2	126.1095	0.042	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.6560	0.000	1	125.6560	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|Cl<1>,4|C<3>}	O(C[5]C[5,6]N[5])	124.3220	0.000	1	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.8260	0.000	1	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.9680	0.126	2	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<2>,2|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	127.0470	0.000	1	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.8290	0.000	1	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|O<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.6220	0.000	1	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.2950	0.167	2	125.3524	1.072	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.1440	0.000	1	126.1440	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]N[6a])(C[5]C[5,6]O)(CH3){2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.1600	0.000	1	126.1600	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	124.1473	0.134	3	124.1473	0.018	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O){1|C<4>,2|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.9150	0.000	1	124.9430	0.713	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]N[5,6])(N[5]C[5,6a]C)(O){1|N<3>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	124.4570	0.089	2	124.9430	0.713	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]N[6])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	126.8890	0.000	1	126.8890	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]N[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.0670	0.000	1	125.0670	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5,6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5,6]O[6])(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	124.9040	0.000	1	124.9040	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[5,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[5,6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.0960	0.000	1	125.0960	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.0280	0.395	2	125.0280	0.156	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.2580	0.000	1	125.2580	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.4960	0.047	2	125.4960	0.002	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O){1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|F<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.4070	0.000	1	127.0602	5.488	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6,6a])(N[5]C[5,6a]C)(O){1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.2780	2.819	3	127.0602	5.488	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.4960	0.000	1	125.4960	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	127.1600	0.679	2	127.1600	0.461	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.8190	0.324	3	125.6175	0.232	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.0130	0.000	1	125.6175	0.232	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.4608	0.575	4	125.4608	0.330	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[5a,6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[5a,6]N[6])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,6]N[5])	126.0530	0.000	1	126.0530	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.0265	0.588	2	126.0265	0.345	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	123.1760	0.000	1	123.1760	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.6950	0.427	2	125.9200	0.282	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.6650	0.000	1	125.9200	0.282	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|O<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.6250	0.000	1	125.9200	0.282	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.8980	0.038	2	126.4296	0.313	5	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.0110	0.000	2	126.4296	0.313	5	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(O){1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.3300	0.000	1	126.4296	0.313	5	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,6]N[5])	126.7380	0.000	1	126.7380	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.1587	0.092	3	126.1587	0.008	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6,6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.5010	0.358	2	126.5010	0.128	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.6875	0.022	2	125.4517	0.155	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.5460	0.184	3	125.4517	0.155	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	124.6970	0.000	1	125.4517	0.155	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.4120	0.000	1	125.5540	0.082	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.7645	0.245	2	125.5540	0.082	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(O){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.2750	0.000	1	125.5540	0.082	4	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.0910	0.000	1	126.2353	0.044	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.4760	0.000	1	126.2353	0.044	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|O<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.1390	0.000	1	126.2353	0.044	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<2>,1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.0760	0.000	1	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.9178	0.282	6	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.9390	0.000	1	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	123.9580	0.000	1	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.2170	0.576	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.8340	0.180	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	126.2817	0.654	3	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.4620	0.000	1	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|C<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.3790	0.881	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.8880	0.875	3	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.9460	0.013	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.4315	0.018	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.9955	0.354	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|H<1>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.3080	0.000	1	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|O<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.3175	0.081	2	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.1780	0.000	1	125.8181	0.402	32	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	126.2575	1.194	2	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.9667	0.513	4	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	124.5980	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	126.1980	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|Br<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.1860	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.2410	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.8180	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	124.8850	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.2340	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.5417	0.173	3	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.7500	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.7000	0.000	1	125.3676	0.638	18	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHHO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHHO){1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	125.3120	0.000	1	125.0917	0.207	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHHO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHHO){1|Cl<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.3940	0.000	1	125.0917	0.207	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHHO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(O){2|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CHHO){1|Cl<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.5690	0.000	1	125.0917	0.207	3	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|O<2>,2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	128.3300	0.294	2	128.3300	0.087	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	126.3430	0.000	1	126.3430	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	128.5240	0.000	1	128.5240	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.5917	0.264	4	125.8931	0.384	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	126.7090	0.000	1	125.8931	0.384	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.4315	0.299	2	125.8931	0.384	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,6]N[5])	126.0730	0.000	1	125.8931	0.384	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5,6]N[5])	127.0260	0.000	1	125.8931	0.384	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	126.2743	0.367	3	125.9215	0.296	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.0210	0.000	1	125.9215	0.296	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]N[6])(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.8425	0.124	2	125.9215	0.296	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	126.4440	0.000	1	126.4440	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	127.0205	0.375	2	126.4133	0.348	7	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	126.5370	0.059	2	126.4133	0.348	7	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.9260	0.482	3	126.4133	0.348	7	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	126.0287	0.391	3	126.0918	0.345	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	127.1900	0.000	1	126.0918	0.345	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.3800	0.178	2	126.0918	0.345	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){2|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	126.0180	0.000	1	126.0918	0.345	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]C[6]O[6])(N[5]C[5,6a]C)(O){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	126.3860	0.095	2	126.0918	0.345	9	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.8770	0.000	1	125.8770	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	125.6810	0.774	2	125.6810	0.598	2	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|N<3>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5])	125.3920	0.387	4	125.6627	0.283	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]C[6])(N[5]C[5,6a]C)(O){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,6]N[5])	126.2040	0.293	2	125.6627	0.283	6	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]N[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]N[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5,6]N[5])	127.5440	0.000	1	127.5440	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[5a,6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[5a,6]O[6])(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	128.4230	0.000	1	128.4230	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[6]2)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CH3){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5,6]N[5])	127.5570	0.000	1	127.5570	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6a]N[6]O[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6a]N[6]O[6])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)(CCHH){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,6]N[5])	125.2520	0.000	1	125.2520	0.000	1	125.8162	0.851	186	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[4,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[4,6]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.7570	0.000	1	123.7570	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.9168	0.488	4	123.9168	0.238	4	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]2H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.7750	0.000	1	123.7750	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6]CH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]C[6])(N[5]C[5]C)(O){1|C<2>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(CC[6]CH){4|C<3>}	O(C[5]C[5,6]N[5])	124.0790	0.000	1	124.0790	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CC3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.5560	0.000	1	124.5560	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.5860	0.000	1	123.5860	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.9300	0.000	1	123.3162	0.209	23	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6,6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.2883	0.447	22	123.3162	0.209	23	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]O)2(CC3){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5])	127.6350	0.000	1	127.6350	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CC3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	126.1980	0.000	1	126.4410	0.118	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(CC3){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5])	126.6840	0.000	1	126.4410	0.118	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CCCH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CCCH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.3040	0.117	2	123.3040	0.014	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.5155	0.820	2	123.5796	0.182	5	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.7600	0.000	1	123.5796	0.182	5	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6]O)2(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.5535	0.124	2	123.5796	0.182	5	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.7050	0.495	2	124.0880	0.198	5	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.4280	0.130	2	124.0880	0.198	5	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){1|H<1>,1|N<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.1740	0.000	1	124.0880	0.198	5	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|B<3>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.6290	0.093	2	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<2>,1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.5235	0.124	2	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<2>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.8190	0.000	1	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.1403	0.278	4	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.4515	0.258	2	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.4510	0.000	1	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.8550	0.448	43	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.8200	0.000	1	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.6680	0.000	1	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.7221	0.774	9	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.2144	0.510	7	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.2405	0.264	2	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.1074	0.505	13	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|O<1>,2|H<1>,3|C<4>}	N[5](C[5]C[5,6]O)2(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.0260	0.341	3	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|O<1>,4|C<3>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,6]N[5])	124.4190	0.000	1	123.8225	0.303	92	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]N)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]N)(N[5]C[5]C)(O){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){1|H<1>,1|N<3>,2|C<4>}	O(C[5]C[5,6]N[5])	124.8640	0.000	1	124.8640	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5a,6]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.7140	0.000	1	123.7140	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]2C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6]CH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]2C[5,6])(N[5]C[5]C)(O){1|O<1>,6|C<3>}	N[5](C[5]C[5,6]O)2(CC[6]CH){4|C<3>}	O(C[5]C[5,6]N[5])	126.3580	0.000	1	126.3580	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]2C[5,6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]CH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]2C[5,6])(N[5]C[5]C)(O){1|O<1>,6|C<3>}	N[5](C[5]C[5,6]O)2(CC[6a]CH){4|C<3>}	O(C[5]C[5,6]N[5])	124.4860	1.371	3	124.4860	1.880	3	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]CH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]C[6])(N[5]C[5]C)(O){1|H<1>,1|O<1>,5|C<3>}	N[5](C[5]C[5,6]O)2(CC[6a]CH){4|C<3>}	O(C[5]C[5,6]N[5])	125.1240	0.000	1	125.1240	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.3225	0.745	2	124.3225	0.554	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)2(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.6020	0.000	1	123.6020	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]C)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]C)(CH3){2|C<4>}	O(C[5]C[5,6]N[5])	125.9090	0.000	1	125.9090	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	126.6190	0.690	2	126.6190	0.476	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]C)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	125.5507	0.079	3	125.5507	0.006	3	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6]2S[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]S[5]S)(CCCH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2S[5])(N[5]C[5]C)(O){1|S<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]O)(C[5]S[5]S)(CCCH){2|C<4>}	O(C[5]C[5,6]N[5])	123.7430	0.000	1	123.7430	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	127.2740	0.000	1	127.4200	0.043	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]N[5]N[6])(N[5]C[5]C)(O){1|C<4>,1|H<1>,2|N<3>,2|O<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	127.5660	0.000	1	127.4200	0.043	2	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]N[5,6]C[6]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5,6]N)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]N[5,6]C[6]2)(N[5]C[5]C)(O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5,6]N)(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>}	O(C[5]C[5,6]N[5])	125.7850	0.000	1	125.7850	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]N[5,6]C[6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]N[5,6]C[6]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CC[6a]HH){3|C<4>}	O(C[5]C[5,6]N[5])	126.4580	0.000	1	126.4580	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]N[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]N[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5,6]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	124.9900	0.000	1	124.9900	0.000	1	124.0137	0.923	161	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C[6])(O)	N[5](C[5]C[5,6]O)2(C[6]C[6]2H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C[6])(O){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	N[5](C[5]C[5,6]O)2(C[6]C[6]2H){1|N<3>,1|O<1>,3|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	123.9135	0.019	2	123.9135	0.000	2	123.9135	0.000	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5]S)(O)	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5]S)(O){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]N[5]O)(SC[6a]OO){1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	127.2150	0.102	2	127.2150	0.010	2	127.2150	0.010	2	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]C[5]CC)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(O){2|C<3>,4|C<4>,6|H<1>}	N[5](C[5]C[5,6]O)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5,6]N[5])	124.3270	0.000	1	124.3270	0.000	1	124.3270	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O){1|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5]N[5])	125.8280	0.000	1	125.8280	0.000	1	124.9590	2.148	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]C[6a]O)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]O)(N[5]C[5,6]C)(O){2|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.5440	0.000	1	126.5440	0.000	1	124.9590	2.148	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<4>,2|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCHH){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	123.7320	0.406	2	123.7320	0.165	2	124.9590	2.148	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]Cl2)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]Cl2)(N[5]C[5,6]S)(O){1|H<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	127.5300	0.000	1	127.5300	0.000	1	127.5300	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]BrH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]BrH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|Br<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.9845	0.120	2	125.9845	0.014	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.6783	0.914	3	125.6783	0.835	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.1000	0.000	1	125.0072	0.270	5	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	124.9840	0.598	4	125.0072	0.270	5	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	125.8250	0.000	1	125.5422	0.612	37	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9447	0.809	12	125.5422	0.612	37	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.3390	0.741	22	125.5422	0.612	37	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	125.2215	0.391	2	125.5422	0.612	37	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHO){1|Cl<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	123.9190	0.000	1	123.9190	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.0425	0.668	2	127.0425	0.447	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CF)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.9480	0.700	10	126.9480	0.489	10	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.1993	0.545	6	125.1993	0.297	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.7347	0.750	15	124.7347	0.563	15	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.5500	0.000	1	126.5500	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<2>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.7750	0.000	1	126.4541	0.479	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.4776	0.735	14	126.4541	0.479	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,1|C<4>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	125.7370	0.000	1	126.4541	0.479	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.5210	0.000	1	126.4541	0.479	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|Br<1>,1|C<4>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.0960	0.000	1	126.3739	0.329	21	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.0245	0.317	2	126.3739	0.329	21	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.4689	0.623	16	126.3739	0.329	21	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.1025	0.206	2	126.3739	0.329	21	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.2573	0.246	3	126.2573	0.060	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	128.1850	0.960	2	128.3893	0.586	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	128.7980	0.000	1	128.3893	0.586	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.2880	0.000	1	126.0381	0.669	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.9650	0.000	1	126.0381	0.669	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|F<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.0960	0.482	2	126.0381	0.669	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.9864	0.790	22	126.0381	0.669	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	127.8840	0.000	1	126.0381	0.669	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	128.6610	0.000	1	126.2998	0.842	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.1741	0.802	21	126.2998	0.842	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.3556	0.881	5	126.2998	0.842	27	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CS)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	125.3250	0.376	2	125.3250	0.142	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5,5]C)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.2970	0.000	1	125.2970	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5,5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5,5]H)(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.0960	0.000	1	126.0960	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(O){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.4280	0.000	1	126.4280	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9640	0.000	1	125.9640	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.5530	0.000	1	125.7155	0.253	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.7620	0.000	1	125.7155	0.253	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.2040	0.116	2	125.7155	0.253	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6940	0.000	1	125.7155	0.253	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.8760	0.000	1	125.7155	0.253	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6740	0.000	1	125.2280	0.149	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	124.9980	0.000	1	125.2280	0.149	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0120	0.000	1	125.2280	0.149	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C[6])(N[5]C[5,6a]C)(O){1|S<2>,2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	125.8540	0.000	1	125.8540	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(O){1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.8260	0.000	1	127.3835	0.622	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]F)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.9410	0.000	1	127.3835	0.622	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6520	0.000	1	125.6520	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.9270	0.000	1	123.9270	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.9210	0.000	1	125.1497	0.613	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.7290	0.000	1	125.1497	0.613	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.0590	0.000	1	125.1497	0.613	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.2360	0.000	2	125.1497	0.613	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.1890	0.000	1	125.1497	0.613	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]H)(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.6780	0.000	1	125.1497	0.613	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	125.8570	0.000	1	125.8570	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.4110	0.000	1	127.4110	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|C<4>,1|S<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.1320	0.000	1	126.0790	0.472	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|C<4>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.0760	0.000	1	126.0790	0.472	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|F<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.1420	0.000	1	126.0790	0.472	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	125.2240	0.143	2	126.0790	0.472	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.3775	0.189	2	126.0790	0.472	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.2660	0.000	1	126.6321	0.895	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|C<4>,1|S<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.3040	0.000	1	126.6321	0.895	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.6650	0.537	2	126.6321	0.895	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|O<2>,2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	124.7970	0.000	1	126.6321	0.895	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.3640	0.363	2	126.6321	0.895	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5a]HH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.9730	0.000	1	126.9730	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.5130	0.000	1	126.0883	0.188	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.6993	0.085	3	126.0883	0.188	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.4595	0.132	2	126.0883	0.188	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.2700	0.000	1	126.5542	0.232	5	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|C<4>,1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.8650	0.000	1	126.5542	0.232	5	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|F<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.9060	0.000	1	126.5542	0.232	5	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]O)(N[5]C[5,6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.8650	0.238	2	126.5542	0.232	5	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]2)(N[5]C[5,6a]C)(O){1|N<3>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.3050	0.000	1	125.3050	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.7945	0.566	4	124.7945	0.321	4	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]C)(O){1|S<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.1040	0.000	1	125.1533	3.879	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.1780	2.785	2	125.1533	3.879	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[5])(N[5]C[5,6a]C)(O){1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.2500	0.000	1	125.2500	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[5])(N[5]C[5,6a]C)(O){1|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0200	0.000	1	125.0200	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[6])(N[5]C[5,6a]C)(O){1|H<1>,1|S<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0170	0.098	3	125.0170	0.010	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[6])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[6])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.0015	0.648	2	125.0015	0.420	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[6a])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.8280	0.000	1	124.8280	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[6a])(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.0360	0.000	1	126.0360	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]C[6a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]C[6a])(N[5]C[5,6a]C)(O){1|O<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CHHO){1|Br<1>,4|C<3>}	O(C[5]C[5]N[5])	124.9740	0.000	1	124.9740	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]H)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0100	0.000	1	125.0100	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]H)(N[5]C[5,6a]C)(O){1|O<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.4610	0.000	1	126.4610	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	126.9030	0.000	2	126.9030	0.000	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	125.9520	0.970	2	125.9520	0.941	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.1750	0.061	2	125.1750	0.004	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.1225	0.763	2	125.1225	0.582	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.2420	0.000	1	125.1285	0.026	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.0150	0.000	1	125.1285	0.026	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5a]S)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5a]S)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|S<2>,3|C<3>}	O(C[5]C[5]N[5])	124.4880	0.000	1	124.4880	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6]F)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]F)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.7480	0.000	1	127.7480	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]H)(N[5]C[5,6a]C)(O){1|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.7880	0.000	1	125.7880	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]N)(N[5]C[5,6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.0640	0.000	1	127.0640	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.2905	0.084	2	126.2905	0.007	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.9250	0.233	2	125.9250	0.054	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.2945	0.216	2	125.2945	0.047	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]2)(N[5]C[5,6a]C)(O){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.5740	0.000	1	124.5740	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0160	0.011	2	125.0160	0.000	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.8574	1.081	5	125.1503	1.040	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.8825	0.251	2	125.1503	1.040	7	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6996	0.500	13	125.6812	0.235	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,4|C<3>}	O(C[5]C[5]N[5])	125.3015	0.554	2	125.6812	0.235	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.9410	0.160	2	125.6812	0.235	17	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O){1|N<3>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.0820	0.000	1	124.0820	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]C)(O){7|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.3835	0.005	2	125.3835	0.000	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]F)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]F)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|F<1>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.5020	0.000	1	127.5020	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.2855	0.566	6	124.2855	0.320	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.4260	0.000	1	125.4260	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	127.7990	0.000	1	127.7990	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	125.9975	0.633	6	125.9975	0.401	6	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]N[5a])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]N[5a])(N[5]C[5,6a]C)(O){1|N<2>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	125.9290	0.000	1	125.9290	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.1820	0.000	1	126.1820	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.8260	0.508	2	125.8260	0.258	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	126.0310	0.000	1	126.0310	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]S)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]S)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|S<2>,3|C<3>}	O(C[5]C[5]N[5])	126.6805	0.062	2	126.6805	0.004	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]Cl2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]Cl2)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){2|Cl<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.7720	0.000	1	127.7720	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]Cl2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CClHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]Cl2)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CClHH){2|Cl<1>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.0220	0.000	1	127.0220	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]ClC)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]ClC)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	124.9040	0.000	1	124.9040	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2260	0.399	2	125.2260	0.159	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.8920	0.000	1	124.8920	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.8590	0.000	1	124.8590	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.2145	0.378	2	125.2145	0.143	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.9260	0.000	1	124.9260	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]NN)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]NN)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5]N[5])	126.5725	0.278	2	126.5725	0.077	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]NO)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]NO)(N[5]C[5,6a]C)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	126.1510	0.000	1	126.1510	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[4]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[4]C)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|N<3>,3|C<3>}	O(C[5]C[5]N[5])	127.0210	0.000	1	127.0210	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O){1|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	125.9250	0.000	1	126.2955	0.275	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.6660	0.000	1	126.2955	0.275	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5]N)(N[5]C[5,6a]C)(O){1|C<4>,1|N<3>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5]N[5])	126.9180	0.000	1	126.9180	0.000	1	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]C)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.7650	0.549	2	126.4540	0.441	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]C)(O){1|N<3>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	125.8320	0.000	1	126.4540	0.441	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]C)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.1285	1.627	2	126.1285	2.647	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]C[5])(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]C[5])(N[5]C[5,6a]C)(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.5575	0.322	2	127.5575	0.104	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]N)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]N)(N[5]C[5,6a]C)(O){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5]N[5])	127.4363	0.362	3	127.4363	0.131	3	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[5a]S)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[5a]S)(N[5]C[5,6a]C)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CH3){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	O(C[5]C[5]N[5])	127.2105	0.136	2	127.2105	0.019	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6a]N[6]2)(N[5]C[5,6a]C)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]N[6]2)(N[5]C[5,6a]C)(O){2|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CCHH){1|H<1>,2|C<3>,2|N<3>}	O(C[5]C[5]N[5])	125.1730	0.247	2	125.1730	0.061	2	125.8854	0.964	358	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SCOO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SCOO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.6630	0.000	2	125.6630	0.000	2	125.1316	0.506	7	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	123.7690	0.000	1	123.7690	0.000	1	125.1316	0.506	7	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]S)(O){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5])	125.8430	0.000	1	125.8430	0.000	1	125.1316	0.506	7	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]S)(O){1|C<4>,1|N<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.1730	0.000	1	125.1730	0.000	1	125.1316	0.506	7	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]S)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]S)(O){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.9050	0.082	2	124.9050	0.007	2	125.1316	0.506	7	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	123.9795	0.370	2	123.6960	0.540	4	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.4125	1.078	2	123.6960	0.540	4	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|C<3>,1|N<2>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<3>,1|N<2>,2|H<1>}	O(C[5]C[5]N[5])	123.8260	0.000	1	123.7788	0.076	8	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	123.7880	0.098	2	123.7788	0.076	8	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	123.4440	0.102	2	123.7788	0.076	8	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5,5]O)(C[5]C[5]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	123.9800	0.287	3	123.7788	0.076	8	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	123.5270	0.000	1	123.5270	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(CC[6a]HH){2|C<4>,3|C<3>}	O(C[5]C[5]N[5])	124.6190	0.000	1	124.6190	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.1280	0.000	1	125.1280	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.9430	0.000	1	124.9430	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.2205	0.035	2	124.0110	0.132	3	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.5920	0.000	1	124.0110	0.132	3	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCHH){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	126.3635	0.054	2	126.3635	0.003	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	125.8250	0.000	1	125.8250	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCCH){1|C<4>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.7395	0.220	2	125.7395	0.048	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CS)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CS)(N[5]C[5]C)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|S<2>}	O(C[5]C[5]N[5])	125.2750	0.000	1	125.2750	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CCHH){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.6930	0.000	1	124.2365	0.591	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CCHH){4|H<1>}	O(C[5]C[5]N[5])	124.7800	0.000	1	124.2365	0.591	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	123.5860	0.000	1	123.5860	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CC3){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.3195	0.941	2	125.3195	0.886	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCCH){4|H<1>}	O(C[5]C[5]N[5])	123.5697	0.241	4	123.5697	0.058	4	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.1660	0.000	1	123.7688	0.214	27	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5]O)2(CCHH){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	124.2785	0.400	2	123.7688	0.214	27	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCHH){4|H<1>}	O(C[5]C[5]N[5])	123.7097	0.450	24	123.7688	0.214	27	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CCHN){4|H<1>}	O(C[5]C[5]N[5])	123.3135	0.135	2	123.3135	0.018	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[5a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[5a]HH){4|H<1>}	O(C[5]C[5]N[5])	124.3195	0.438	2	124.3195	0.192	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]CH){4|H<1>}	O(C[5]C[5]N[5])	123.4488	0.947	6	123.4488	0.897	6	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>,1|O<2>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	123.9760	0.000	1	123.9723	0.226	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.4020	0.000	1	123.9723	0.226	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.3435	0.749	2	123.9723	0.226	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|N<2>,3|H<1>}	O(C[5]C[5]N[5])	123.9090	0.000	1	123.9723	0.226	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	123.9442	0.462	4	123.9723	0.226	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HN){4|H<1>}	O(C[5]C[5]N[5])	123.6180	0.117	2	123.6180	0.014	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.2800	0.000	1	123.9909	0.190	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.8905	0.606	4	123.9909	0.190	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.2540	0.045	2	123.9909	0.190	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CH3){4|H<1>}	O(C[5]C[5]N[5])	123.7840	0.255	2	123.9909	0.190	9	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CN[6]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CN[6]HH){4|H<1>}	O(C[5]C[5]N[5])	124.3475	0.076	2	124.3475	0.006	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(CC[6a]HH){1|N<2>,3|H<1>}	O(C[5]C[5]N[5])	124.9750	0.000	1	124.9750	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|H<1>,2|C<3>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	125.3640	0.000	1	125.3640	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5]O)2(CC[6a]HH){2|H<1>,2|O<2>}	O(C[5]C[5]N[5])	125.3470	0.031	2	125.3470	0.001	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	124.6150	0.000	1	124.6150	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	126.2410	0.000	1	126.2410	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]S[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]S[5]H)(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	123.7440	0.000	1	123.7440	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]S[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]S[5]H)(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	123.6610	0.000	1	123.6610	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]SeC)(N[5]C[5]C)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]SeC)(N[5]C[5]C)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]HH){1|Se<2>,1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	124.3960	0.000	1	124.3960	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(CH3){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.2100	0.000	1	126.2100	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<4>,2|C<3>}	O(C[5]C[5]N[5])	126.3140	0.000	1	126.0020	0.116	7	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	125.9500	0.342	6	126.0020	0.116	7	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.0400	0.000	1	126.0400	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|H<1>,1|S<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	125.7930	0.000	1	125.9510	0.050	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]C)(O){1|S<2>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){2|C<3>}	O(C[5]C[5]N[5])	126.1090	0.000	1	125.9510	0.050	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.3610	0.000	1	124.3610	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(CCHH){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.3810	0.000	1	124.3810	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.5695	0.228	2	124.8483	0.697	6	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CH3){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.3390	0.000	1	124.8483	0.697	6	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]O)2(CH3){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.5373	0.618	3	124.8483	0.697	6	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]N)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)2(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]N)(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)2(CC3){1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	126.8500	0.000	1	126.8500	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]O)(N[5]C[5]C)(O){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5])	125.9210	0.093	2	125.9210	0.009	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.5970	0.000	1	126.5970	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	127.2277	0.229	3	126.5978	0.613	6	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|N<3>}	O(C[5]C[5]N[5])	125.9680	0.538	3	126.5978	0.613	6	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	128.7190	0.573	3	128.3332	0.814	4	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	127.1760	0.000	1	128.3332	0.814	4	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5]C[5]N[5])	126.5600	0.239	2	126.5600	0.057	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|N<2>}	N[5](C[5]C[5]O)(C[5]N[5]N)(CCCH){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	126.7720	0.000	1	126.7720	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|N<2>}	N[5](C[5]C[5]O)(C[5]N[5]N)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	125.0530	0.000	1	125.0530	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|N<3>}	N[5](C[5]C[5]O)(C[5]N[5]N)(CH3){2|C<4>}	O(C[5]C[5]N[5])	126.3500	0.000	1	126.3500	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	124.9200	0.000	1	126.0648	0.454	5	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){2|C<4>}	O(C[5]C[5]N[5])	126.3510	0.242	4	126.0648	0.454	5	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]HH){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	125.6153	0.167	4	125.6153	0.028	4	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.0120	0.000	1	126.2075	0.076	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]C)(O){1|O<1>,1|O<2>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	126.4030	0.000	1	126.2075	0.076	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]N)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|N<2>}	N[5](C[5]C[5]O)(C[5]N[5]N)(CCHH){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.4810	0.000	1	126.4810	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CC3){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	129.0600	0.000	1	129.0600	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.6295	0.367	2	125.6295	0.135	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCCH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.1390	0.000	1	126.1390	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.4810	0.000	1	125.3915	0.016	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.3020	0.000	1	125.3915	0.016	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.4420	0.000	1	126.4145	0.002	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CC[6a]HH){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.3870	0.000	1	126.4145	0.002	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CN)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CN)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|C<4>,1|H<1>,1|N<3>}	O(C[5]C[5]N[5])	125.0580	0.228	2	125.0580	0.052	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CO)(N[5]C[5]C)(O){1|C<4>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){1|O<2>,2|C<4>}	O(C[5]C[5]N[5])	126.1880	0.334	2	126.1880	0.111	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.2020	0.000	1	125.5540	0.840	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|N<2>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCHH){1|N<2>,2|H<1>}	O(C[5]C[5]N[5])	124.9060	0.000	1	125.5540	0.840	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.8490	0.256	2	125.8490	0.066	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CHHO)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CHHO){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.3330	0.000	1	126.3330	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CCHH){3|H<1>}	O(C[5]C[5]N[5])	125.2870	0.000	1	125.2870	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]S)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|H<1>,1|S<1>}	N[5](C[5]C[5]O)(C[5]N[5]S)(CC[6a]HH){3|H<1>}	O(C[5]C[5]N[5])	125.0810	0.000	1	125.0810	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]O[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]O[5]CC)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CC[6a]HH){2|C<4>}	O(C[5]C[5]N[5])	126.6730	0.000	1	126.6730	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]O[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]O[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]O[5]HH)(N[5]C[5]C)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]O[5]S)(CCHH){2|H<1>}	O(C[5]C[5]N[5])	123.5170	0.000	1	123.5170	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]CH)(N[5]C[5]C)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	124.0940	0.048	2	124.0940	0.002	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]CH)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	123.7670	0.000	1	123.7670	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]S[5]CH)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CH3){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	123.5190	0.368	3	123.5190	0.135	3	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]S)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]CH)(N[5]C[5]C)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(CCHH){1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	123.6330	0.000	1	123.6330	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CCHH){2|H<1>}	O(C[5]C[5]N[5])	123.1723	0.564	3	123.1723	0.318	3	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5])	124.2720	0.000	1	124.2720	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]N)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|N<2>}	N[5](C[5]C[5]O)(C[5]S[5]N)(CH3){2|H<1>}	O(C[5]C[5]N[5])	124.3320	0.000	1	124.3320	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CCHH){2|H<1>}	O(C[5]C[5]N[5])	123.8720	0.259	2	123.8720	0.067	2	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|O<1>}	N[5](C[5]C[5]O)(C[5]S[5]O)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5])	123.9330	0.000	1	123.9330	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]S[5]S)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|S<1>}	N[5](C[5]C[5]O)(C[5]S[5]S)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5])	122.9080	0.000	1	122.9080	0.000	1	124.7770	1.711	189	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]C)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(C[5]C[5]N[5])	124.6645	0.104	2	124.6645	0.011	2	125.9068	2.155	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[6a]O[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]C)(N[5]C[5]S)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]O[5]O)(SC[6a]OO){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	127.1490	0.532	2	127.1490	0.283	2	125.9068	2.155	4	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:Si-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]C[5]Si)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]C[5]Si)(O){1|Si<4>,1|O<1>,4|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(SiC3){1|Si<4>,2|C<3>}	O(C[5]C[5]N[5])	125.1260	0.000	1	125.1260	0.000	1	125.1260	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]2)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]2)(CC[6a]HH){1|N<3>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.6270	0.000	1	124.6270	0.000	1	124.5364	0.006	5	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(CCHH){4|H<1>}	O(C[5]C[5]N[5])	124.5413	0.048	3	124.5413	0.002	3	124.5364	0.006	5	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]2H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]2H){4|H<1>}	O(C[5]C[5]N[5])	124.4310	0.000	1	124.4310	0.000	1	124.5364	0.006	5	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	N[5,6]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]N[5,6]C)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]N[5,6]C)(O){1|H<1>,2|C<4>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]HH){1|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.3990	0.000	1	124.3990	0.000	1	124.3990	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CN[5a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<3>,2|H<1>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CN[5a]HH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.3280	0.000	1	124.3280	0.000	1	124.3280	0.000	1	125.2685	1.556	1667	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]H)(O){2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]C[5,5]N[5])	127.3820	0.088	2	127.3820	0.008	2	127.3316	1.233	5	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]CO)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|O<2>}	N[5](C[5]C[5,5]O)(C[5]C[5]CO)(H){1|C<3>,1|H<1>,2|O<2>}	O(C[5]C[5,5]N[5])	128.8510	0.000	1	128.8510	0.000	1	127.3316	1.233	5	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5]H)(O){1|C<4>,1|N<3>,8|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(H){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	126.5215	1.139	2	126.5215	1.298	2	127.3316	1.233	5	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6,6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6,6]O)(C[5]C[5,6]CH)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6,6])(N[5]C[5]H)(O){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	N[5](C[5]C[5,6,6]O)(C[5]C[5,6]CH)(H){1|H<1>,3|C<4>}	O(C[5]C[5,6,6]N[5])	124.2315	0.321	4	124.2315	0.103	4	124.5367	0.502	6	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6]2C[6,6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6,6]O)(C[5]C[5,6]CH)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6]2C[6,6])(N[5]C[5]H)(O){1|C<3>,2|O<2>,3|H<1>,4|C<4>}	N[5](C[5]C[5,6,6]O)(C[5]C[5,6]CH)(H){1|H<1>,3|C<4>}	O(C[5]C[5,6,6]N[5])	124.4110	0.000	1	124.4110	0.000	1	124.5367	0.502	6	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(N[5]C[5]H)(O)	N[5](C[5]C[5,6,6]O)(C[5]C[5,6]CH)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(N[5]C[5]H)(O){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	N[5](C[5]C[5,6,6]O)(C[5]C[5,6]CH)(H){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5,6,6]N[5])	125.8830	0.000	1	125.8830	0.000	1	124.5367	0.502	6	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]H)(O){1|C<4>,1|N<3>,1|O<1>,6|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	126.1510	0.528	3	126.1063	0.194	4	126.1063	0.194	4	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:H-1:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]H)(O){1|N<3>,2|C<4>,7|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(H){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	125.9720	0.000	1	126.1063	0.194	4	126.1063	0.194	4	125.8869	2.114	15	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C-4:N[5]-2:	C[5]-3:	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O)	N[5](C[5]C[3,5]O)(CC[6a]HH)(N[5]C[5])	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]C[5]N[3])(N[5]N[5]C)(O){1|C<3>,1|C<4>}	N[5](C[5]C[3,5]O)(CC[6a]HH)(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>}	O(C[5]C[3,5]N[5])	126.9030	0.000	1	126.9030	0.000	1	126.9030	0.000	1	126.6850	0.095	2	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:S-4:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]N[5]S)(O)	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]N[5]S)(O){1|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	126.4670	0.000	1	126.4670	0.000	1	126.4670	0.000	1	126.6850	0.095	2	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-3:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O){1|O<2>,2|C<4>,7|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.7450	0.000	1	124.7450	0.000	1	124.7450	0.000	1	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[6]N[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6]N[5]H)(N[5]C[6a]C[5])(O){2|C<3>,3|C<4>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0140	0.000	1	126.0140	0.000	1	126.9973	0.394	6	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(O){1|C<4>,3|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.5610	0.000	1	126.5610	0.000	1	126.9973	0.394	6	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]C[5]O)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]O)(N[5]C[6a]C[5])(O){3|H<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	127.8310	0.000	1	127.8310	0.000	1	126.9973	0.394	6	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|H<1>,2|C<4>,4|C<3>}	O(C[5]C[5]N[5])	127.1670	0.000	1	127.1670	0.000	1	126.9973	0.394	6	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(O){1|C<4>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	127.2010	0.000	1	127.2010	0.000	1	126.9973	0.394	6	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[6a]C[5])(O)	N[5](C[6a]C[6a]2)(C[5]O[5]CC)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]H)(N[5]C[6a]C[5])(O){2|C<4>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]O[5]CC)(C[5]C[5]O){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.2100	0.000	1	127.2100	0.000	1	126.9973	0.394	6	126.6756	1.053	7	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[4,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[4,5,6]C[4,5]C[4,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]HH)(CCHH)	O(C[5]C[4,5,6]N[5])	C[5](C[4,5,6]C[4,5]C[4,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[4,5,6]O)(C[5]C[4,5]HH)(CCHH){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[4,5,6]N[5])	125.0950	0.000	1	125.0950	0.000	1	125.0950	0.000	1	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]CH)(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(O){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]CH)(CH3){1|C<3>,1|C<4>,2|O<2>}	O(C[5]C[5,5,6]N[5])	125.7680	0.000	1	125.7680	0.000	1	125.4325	0.225	2	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]HO)(CH3)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(O){1|O<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]HO)(CH3){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,5,6]N[5])	125.0970	0.000	1	125.0970	0.000	1	125.4325	0.225	2	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(O){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(CH3){2|C<3>,2|H<1>}	O(C[5]C[5,5]N[5])	125.8760	0.000	1	125.8760	0.000	1	126.0547	0.138	3	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]HO)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2N[5])(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]C[5,5]N[5])	125.8060	0.000	1	125.8060	0.000	1	126.0547	0.138	3	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,5]C[5]2O[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]2O[5])(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(CC[6a]HH){1|C<3>,1|O<1>,1|O<2>}	O(C[5]C[5,5]N[5])	126.4820	0.000	1	126.4820	0.000	1	126.0547	0.138	3	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:S-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(O){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]HH)(SC[6a]OO){1|H<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.8870	0.000	1	126.8870	0.000	1	126.0823	0.572	3	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:S-4:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5]S)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5]S)(O){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	125.3860	0.000	1	125.6800	0.173	2	126.0823	0.572	3	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:S-4:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]C[5]S)(O)	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]C[5]S)(O){1|O<1>,3|C<3>,5|H<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	125.9740	0.000	1	125.6800	0.173	2	126.0823	0.572	3	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O){1|O<2>,2|C<3>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC3){2|C<3>,2|H<1>}	O(C[5]C[5,6]N[5])	127.6430	0.000	1	127.6430	0.000	1	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CCHH){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5])	125.7960	0.000	1	125.7960	0.000	1	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	126.3720	0.652	3	125.6800	2.199	4	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,7|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	123.6040	0.000	1	125.6800	2.199	4	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CCCH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]C)(O){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CCCH){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5,6]N[5])	126.0920	0.000	1	125.8735	0.095	2	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CCCH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]N[6])(N[5]C[5]C)(O){1|C<4>,2|C<3>,6|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CCCH){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5,6]N[5])	125.6550	0.000	1	125.8735	0.095	2	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]O[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]O[6])(N[5]C[5]C)(O){3|C<3>,4|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>}	O(C[5]C[5,6]N[5])	126.0620	0.000	1	126.0620	0.000	1	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]CH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]C[5])(N[5]C[5]C)(O){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]CH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.7280	0.000	1	124.7280	0.000	1	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:C-4:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]C[5])(N[5]C[5]C)(O){1|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	126.1880	0.000	1	126.1880	0.000	1	125.8985	1.142	11	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	3:4:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-3:C[5]-4:S-4:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(O)	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	N[5](C[5]C[5,6]O)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	126.2230	0.000	1	126.2230	0.000	1	126.2230	0.000	1	125.8799	0.721	21	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O)	N[5](C[5,6]C[3,5]C[6]2)(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]O[3])(N[5]C[5,6]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5,6]C[3,5]C[6]2)(C[5]C[3,5]O)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[3,5]N[5])	126.9560	0.000	1	126.9560	0.000	1	126.9560	0.000	1	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]O[3]C)(N[5]C[5]H)(O){1|C<4>,2|H<1>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(H){1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[3,5]N[5])	125.9620	0.000	1	125.9620	0.000	1	125.9620	0.000	1	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[3x5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3x5]C[5,5]2C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]CH)(C[5]C[3x5]O)(H)	O(C[5]C[3x5]N[5])	C[5](C[3x5]C[5,5]2C[5])(N[5]C[5]H)(O){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	N[5](C[5]C[5,5]CH)(C[5]C[3x5]O)(H){1|C<3>,1|C<4>,2|O<2>}	O(C[5]C[3x5]N[5])	126.2200	0.000	1	126.2200	0.000	1	126.5873	0.101	3	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[3x5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[3x5]C[5,5]2O[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]C[5a]C)(C[5]C[3x5]O)(H)	O(C[5]C[3x5]N[5])	C[5](C[3x5]C[5,5]2O[5])(N[5]C[5]H)(O){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	N[5](C[5]C[5,5]C[5a]C)(C[5]C[3x5]O)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	O(C[5]C[3x5]N[5])	126.7710	0.000	2	126.7710	0.000	2	126.5873	0.101	3	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]O)(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]H)(O){3|C<4>,4|H<1>}	N[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]O)(H){2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	126.0400	0.274	2	126.0400	0.075	2	126.0400	0.075	2	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[4,5,5]C[5,6a]H)(N[5]C[4,5]H)(O)	N[5](C[4,5]C[4,5,5]C[4]H)(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[4,5,5]C[5,6a]H)(N[5]C[4,5]H)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[5](C[4,5]C[4,5,5]C[4]H)(C[5]C[5,5]O)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(C[5]C[5,5]N[5])	126.6000	0.000	1	126.6000	0.000	1	126.6000	0.000	1	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,5]N[5a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5a]C[5])(N[5]C[5]H)(O){1|C<3>,1|O<2>,3|N<2>,4|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<2>}	O(C[5]C[5,5]N[5])	127.4650	0.000	1	127.4650	0.000	1	127.4650	0.000	1	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,3x6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5]C[5,3x6]H)(O)	N[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(C[5]C[5,6,6]O)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5]C[5,3x6]H)(O){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5](C[5,3x6]C[5,3x6]C[3x6]C[6])(C[5]C[5,6,6]O)(H){2|C<3>,3|C<4>,4|H<1>}	O(C[5]C[5,6,6]N[5])	127.2880	0.000	1	127.2880	0.000	1	127.2880	0.000	1	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,5,6]H)(O)	N[5](C[5,5,6]C[5,6,6a]C[5,6,6]C[5])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6]C[6]C)(N[5]C[5,5,6]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,5,6]C[5,6,6a]C[5,6,6]C[5])(C[5]C[5,6]O)(H){1|H<1>,1|N<2>,3|C<3>,3|C<4>}	O(C[5]C[5,6]N[5])	124.5270	0.000	1	124.5270	0.000	1	124.5270	0.000	1	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[6]O)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5,6]O[5]C)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]C[6]O)(N[5]C[5,5]H)(O){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	N[5](C[5,5]C[5,5,6]O[5]C)(C[5]C[5,6]O)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	O(C[5]C[5,6]N[5])	126.7650	0.212	2	126.7650	0.045	2	126.9195	0.047	4	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,5,6]N[6]H)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5,6]C[5,6a]O)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]N[6]H)(N[5]C[5,5]H)(O){1|C<4>,1|N<3>,1|O<2>,3|C<3>}	N[5](C[5,5]C[5,5,6]C[5,6a]O)(C[5]C[5,6]O)(H){1|H<1>,2|N<3>,3|C<3>}	O(C[5]C[5,6]N[5])	127.0740	0.033	2	127.0740	0.001	2	126.9195	0.047	4	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]H)(O){3|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]O)(H){1|O<2>,3|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	126.2130	0.000	1	126.2130	0.000	1	127.1020	1.347	3	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]O)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]O)(N[5]C[5,6]H)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(H){2|C<3>,2|O<2>,3|H<1>}	O(C[5]C[5,6]N[5])	128.4150	0.000	1	128.4150	0.000	1	127.1020	1.347	3	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[6]2N[5])(N[5]C[5,6]H)(O)	N[5](C[5,6]C[6]2N[5])(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6]2N[5])(N[5]C[5,6]H)(O){4|C<4>,5|H<1>}	N[5](C[5,6]C[6]2N[5])(C[5]C[5,6]O)(H){4|C<4>,5|H<1>}	O(C[5]C[5,6]N[5])	126.6780	0.000	1	126.6780	0.000	1	127.1020	1.347	3	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	125.5480	0.209	3	125.3095	0.415	13	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H){1|H<1>,3|C<4>}	O(C[5]C[5,6]N[5])	125.3140	0.000	1	125.3095	0.415	13	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	125.1046	0.711	8	125.3095	0.415	13	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]H)(O){3|H<1>,4|C<4>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5,6]N[5])	126.2280	0.000	1	125.3095	0.415	13	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(O){1|C<4>,1|N<3>,5|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(H){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	127.2930	0.000	1	127.2930	0.000	1	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]O)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]O)(N[5]C[5]H)(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5,6]N[5])	126.0710	0.000	1	126.0228	0.145	5	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]O)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]O)(N[5]C[5]H)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5,6]N[5])	126.0108	0.438	4	126.0228	0.145	5	125.6016	0.579	19	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[3x5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[3x5]HH)(N[5]C[3x5]H)(O)	N[5](C[3x5]C[3x5]O[5]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[3x5]HH)(N[5]C[3x5]H)(O){2|C<3>,2|O<2>}	N[5](C[3x5]C[3x5]O[5]2)(C[5]C[5]O)(H){1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0050	0.000	2	125.0050	0.000	2	125.0050	0.000	2	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[4,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[4,5]CH)(N[5]C[4,5]H)(O)	N[5](C[4,5]C[4,5]C[4]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[4,5]CH)(N[5]C[4,5]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[4,5]C[4,5]C[4]C)(C[5]C[5]O)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	124.7350	0.259	3	124.7350	0.067	3	124.7350	0.067	3	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]H)(O)	N[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]H)(O){1|C<3>,3|C<4>}	N[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]O)(H){2|C<3>,3|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.6300	0.040	2	125.6300	0.002	2	125.6300	0.002	2	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]CH)(N[5]C[5,5]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O)(H){2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	124.7570	0.000	1	124.7570	0.000	1	124.9394	0.754	5	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(H){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	123.6300	0.000	1	123.6300	0.000	1	124.9394	0.754	5	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	125.1580	0.000	1	125.1580	0.000	1	124.9394	0.754	5	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[6a]C[5])(C[5]C[5]O)(H){1|O<1>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.1230	0.000	1	125.1230	0.000	1	124.9394	0.754	5	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]O)(H){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0290	0.000	1	126.0290	0.000	1	124.9394	0.754	5	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H){3|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.2800	0.000	1	125.2800	0.000	1	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H){1|C<4>,2|O<2>,4|H<1>}	O(C[5]C[5]N[5])	127.0150	0.000	1	126.1027	0.949	3	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	O(C[5]C[5]N[5])	126.2160	0.000	1	126.1027	0.949	3	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(H){1|O<2>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.0770	0.000	1	126.1027	0.949	3	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(H){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0715	0.899	2	126.0715	0.808	2	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]C[5]N)(N[5]C[5,6]H)(O)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]N)(N[5]C[5,6]H)(O){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	127.2920	0.000	1	127.2920	0.000	1	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O)	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]CH)(N[5]C[5,6]H)(O){3|C<3>}	N[5](C[5,6]N[5,6]C[6a]C[6])(C[5]C[5]O)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[5]N[5])	126.4910	0.000	1	126.4910	0.000	1	126.1893	0.698	8	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5]O)(H){1|C<2>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	128.3790	0.000	1	128.3790	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,5]HS)(N[5]C[5]H)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HS)(N[5]C[5]H)(O){1|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(H){1|H<1>,1|S<2>,4|C<3>}	O(C[5]C[5]N[5])	126.6300	0.000	1	126.6300	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5]H)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(H){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.8353	0.731	4	124.8353	0.535	4	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]2H)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]2H)(N[5]C[5]H)(O){2|H<1>,2|O<2>,3|C<4>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.4355	0.356	2	125.4355	0.127	2	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|O<1>,2|C<4>}	O(C[5]C[5]N[5])	125.1700	0.137	2	125.1700	0.019	2	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	126.1270	0.072	4	126.1270	0.005	4	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.3010	0.000	1	125.6074	0.321	5	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]H)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|O<1>,2|C<4>}	O(C[5]C[5]N[5])	125.2220	0.268	3	125.6074	0.321	5	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]H)(O){1|O<2>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	126.0700	0.000	1	125.6074	0.321	5	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CF)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CF)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<3>,1|F<1>,2|H<1>}	O(C[5]C[5]N[5])	128.4130	0.000	1	128.4130	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<3>,1|O<2>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5]N[5])	125.4647	0.784	3	125.2980	0.521	4	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<4>,1|O<2>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5]N[5])	124.7980	0.000	1	125.2980	0.521	4	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	127.0000	0.000	1	129.2410	10.044	2	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|Si<4>,1|H<1>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|Si<4>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	131.4820	0.000	1	129.2410	10.044	2	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	127.1110	0.178	2	126.6468	0.281	5	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.5780	0.157	2	126.6468	0.281	5	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|N<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	125.8560	0.000	1	126.6468	0.281	5	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|Si<4>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(H){1|Si<4>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	125.6600	0.000	1	125.6600	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	127.1430	0.000	1	127.1430	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]H)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|H<1>,2|O<2>}	O(C[5]C[5]N[5])	126.8565	1.257	2	126.8565	1.579	2	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]H)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]H)(O){1|C<3>,1|H<1>,2|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<4>,1|H<1>,2|O<2>}	O(C[5]C[5]N[5])	126.8300	0.000	1	126.8300	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C[6]H)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C[6]H)(N[5]C[5]H)(O){2|C<4>,2|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.6270	0.000	1	125.6270	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]2C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]2C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,5|H<1>}	O(C[5]C[5]N[5])	125.0180	0.000	1	125.0180	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	125.0313	0.629	3	125.2325	0.328	6	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|O<2>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	124.8120	0.000	1	125.2325	0.328	6	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	125.7445	0.166	2	125.2325	0.328	6	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0995	0.479	2	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	124.4235	0.694	52	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|N<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|N<2>,2|H<1>}	O(C[5]C[5]N[5])	126.0580	0.000	1	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|O<1>,2|H<1>}	O(C[5]C[5]N[5])	125.1720	0.000	1	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	125.0520	0.000	1	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	125.3510	0.245	2	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	125.1326	0.426	8	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|Si<4>,1|C<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|Si<4>,3|H<1>}	O(C[5]C[5]N[5])	125.5910	0.000	1	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|Si<4>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|Si<4>,3|H<1>}	O(C[5]C[5]N[5])	124.8900	0.000	1	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.1985	0.039	2	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.2720	0.000	1	124.6724	0.565	72	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6050	0.000	1	125.0835	0.594	15	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	125.0463	0.786	14	125.0835	0.594	15	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(H){1|N<2>,1|N<3>,4|H<1>}	O(C[5]C[5]N[5])	125.4830	0.270	2	125.4830	0.073	2	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,1|O<2>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.9388	0.279	5	125.2103	0.216	9	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.3765	0.115	2	125.2103	0.216	9	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.2010	0.000	1	125.2103	0.216	9	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2450	0.000	1	125.2103	0.216	9	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|N<3>,3|H<1>}	N[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(H){2|N<2>,4|H<1>}	O(C[5]C[5]N[5])	125.3200	0.000	1	125.3200	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|N<4>,3|H<1>}	O(C[5]C[5]N[5])	127.5500	0.000	1	127.5500	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<3>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	126.3250	0.000	1	126.3250	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]H)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	127.5250	0.000	1	127.5250	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]H)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	127.2200	0.000	1	127.2200	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[6a]2C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2C[5])(N[5]C[5]H)(O){4|C<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.3700	0.000	1	125.3700	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]N[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CC)(N[5]C[5]H)(O){1|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	O(C[5]C[5]N[5])	125.1320	0.000	1	125.1320	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]S[5]CC)(N[5]C[5]H)(O)	N[5](C[5]C[5a]S[5]C)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]S[5]CC)(N[5]C[5]H)(O){1|C<3>,1|C<4>}	N[5](C[5]C[5a]S[5]C)(C[5]C[5]O)(H){1|N<2>,1|S<2>,2|C<4>}	O(C[5]C[5]N[5])	125.0830	0.000	1	125.0830	0.000	1	125.2324	1.267	150	125.4136	1.256	207	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]O)(O){1|C<3>,4|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(OC){1|C<4>,2|H<1>}	O(C[5]C[3,5]N[5])	125.8840	0.000	1	125.8840	0.000	1	125.8840	0.000	1	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]N)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(NC){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.1640	0.000	1	124.1640	0.000	1	125.1743	1.020	6	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]N)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(NC){1|S<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.6470	0.000	1	124.6470	0.000	1	125.1743	1.020	6	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]N)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]N)(O){1|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(NC){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.0730	0.134	3	126.0730	0.018	3	125.1743	1.020	6	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NC)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NC){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.0160	0.000	1	124.0160	0.000	1	125.1743	1.020	6	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]O)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]O)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){1|O<1>,2|C<4>}	O(C[5]C[5]N[5])	125.9630	0.000	1	125.9630	0.000	1	125.9878	0.775	5	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]O)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]O)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(OC){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6280	0.000	1	125.6280	0.000	1	125.9878	0.775	5	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,3|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(OH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.4335	0.353	2	125.4335	0.125	2	125.9878	0.775	5	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N[5]H)(N[5]C[5]O)(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	127.4810	0.000	1	127.4810	0.000	1	125.9878	0.775	5	125.5724	0.919	12	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3,5]C[5,5]C[3]2)(N[5]C[5,5]C[6a])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]O)(C[6a]C[6a]2)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[5,5]C[3]2)(N[5]C[5,5]C[6a])(O){1|O<2>,4|C<3>,5|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[3,5]O)(C[6a]C[6a]2){1|O<2>,2|C<4>,3|H<1>,4|C<3>}	O(C[5]C[3,5]N[5])	125.2880	0.000	1	125.2880	0.000	1	125.2880	0.000	1	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO){1|C<4>,2|H<1>}	O(C[5]C[3,5]N[5])	123.4690	0.000	1	123.4690	0.000	1	124.8150	3.623	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){2|C<3>,3|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[3,5]N[5])	126.1610	0.000	1	126.1610	0.000	1	124.8150	3.623	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[3x5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[3x5]C[3x5]C[5,5]S[5])(N[5]C[5,5]C[6a])(O)	N[5](C[5,5]C[5,6a]C[3x5]N)(C[5]C[3x5]O)(C[6a]C[6a]2)	O(C[5]C[3x5]N[5])	C[5](C[3x5]C[3x5]C[5,5]S[5])(N[5]C[5,5]C[6a])(O){1|S<2>,3|N<3>,6|C<3>}	N[5](C[5,5]C[5,6a]C[3x5]N)(C[5]C[3x5]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,2|S<2>,5|C<3>}	O(C[5]C[3x5]N[5])	126.3455	0.394	2	126.3455	0.155	2	126.3455	0.155	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]2H)(N[5]C[5]C)(O){2|H<1>,4|C<4>}	N[5](C[5]C[4,5]CC)(C[5]C[4,5]O)(COO){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	126.5410	0.000	1	126.5410	0.000	1	126.5410	0.000	1	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[3x6]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[3x6]C[5])(O)	N[5](C[3x6]C[6,6]3)(C[5]C[5,5,6]O)2	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[3x6]C[5])(O){1|O<1>,1|O<2>,2|H<1>,5|C<4>}	N[5](C[3x6]C[6,6]3)(C[5]C[5,5,6]O)2{5|C<4>,8|H<1>}	O(C[5]C[5,5,6]N[5])	126.0598	0.511	6	126.0598	0.261	6	126.0598	0.261	6	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5,5,6]C[6a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5,5,6]C[6a])(O){3|C<3>,3|C<4>,3|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5,5,6]O)(C[6a]C[6a]2){1|O<2>,2|C<3>,3|C<4>,5|H<1>}	O(C[5]C[5,5,6]N[5])	126.6110	0.000	1	126.6110	0.000	1	126.1915	0.352	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5,5,6]C[6a])(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5,5,6]C[6a])(O){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,4|C<4>,5|H<1>}	O(C[5]C[5,5,6]N[5])	125.7720	0.000	1	125.7720	0.000	1	126.1915	0.352	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(C[6a]C[6a]2){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,5,6]N[5])	124.9085	0.400	2	124.9085	0.160	2	124.7254	0.112	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.7240	0.000	1	124.6643	0.107	6	124.7254	0.112	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(O){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5])	124.6524	0.365	5	124.6643	0.107	6	124.7254	0.112	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]N[5,5]N[5]C)(N[5]C[5]C)(O)	N[5](CC[6,6]C[6a]H)(C[5]C[5,5]O)(C[5]N[5,5]O)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]N[5]C)(N[5]C[5]C)(O){1|C<3>,1|N<3>,1|O<1>}	N[5](CC[6,6]C[6a]H)(C[5]C[5,5]O)(C[5]N[5,5]O){1|C<4>,1|N<2>,1|N<3>}	O(C[5]C[5,5]N[5])	126.6770	0.000	1	126.6770	0.000	1	126.6770	0.000	1	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]N[5,5]CC)(C[5]C[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O){2|C<3>,2|H<1>,4|C<4>}	N[5](C[5]N[5,5]CC)(C[5]C[5,5]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,5]N[5])	126.9990	0.000	1	126.9990	0.000	1	127.1373	0.023	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O)	N[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]O)(C[6a]C[6a]2)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(O){1|Pd<4>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]O)(C[6a]C[6a]2){1|Pd<4>,2|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	127.2065	0.129	2	127.2065	0.017	2	127.1373	0.023	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5,5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(COO){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	127.1890	0.000	1	127.1890	0.000	1	127.1890	0.000	1	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|Br<1>,2|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	127.2370	0.000	1	126.9010	0.226	2	126.8263	0.130	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C)(O){2|C<4>,2|O<2>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){2|C<4>,2|O<2>,3|H<1>}	O(C[5]C[5,6]N[5])	126.5650	0.000	1	126.9010	0.226	2	126.8263	0.130	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6]C[6,6a]C[5,6]C)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[6,6a]C[5,6]C)(N[5]C[5,6]C)(O){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(COO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	126.6770	0.000	1	126.6770	0.000	1	126.8263	0.130	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5,6]C[6a])(O){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|O<2>,5|H<1>}	O(C[5]C[5,6]N[5])	125.0800	0.000	1	125.0800	0.000	1	126.9813	2.712	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]O[5,6]C[6]O)(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]O[5,6]C[6]O)(N[5]C[5,6]C[6a])(O){2|C<3>,2|H<1>,3|C<4>}	N[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]O)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	127.9320	0.040	2	127.9320	0.002	2	126.9813	2.712	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[6a]C[5])(O){2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2){2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	125.3470	0.000	1	125.3470	0.000	1	125.7400	0.585	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,3|H<1>,5|C<3>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	126.6530	0.000	1	125.8387	0.769	6	125.7400	0.585	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	125.0457	0.115	3	125.8387	0.769	6	125.7400	0.585	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5,6]N[5])	126.4730	0.000	1	125.8387	0.769	6	125.7400	0.585	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(O){4|H<1>,5|C<3>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	126.7690	0.000	1	125.8387	0.769	6	125.7400	0.585	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(O){1|O<1>,1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,4|H<1>,5|C<3>}	O(C[5]C[5,6]N[5])	125.5410	0.000	1	125.5410	0.000	1	125.7400	0.585	8	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](CC[6a]N[6]H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<1>,2|H<1>}	N[5](CC[6a]N[6]H)(C[5]C[5]O)2{4|H<1>}	O(C[5]C[5]N[5])	124.8790	0.779	2	124.8790	0.607	2	124.8790	0.607	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(O){2|C<3>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.4430	0.000	1	125.4430	0.000	1	125.3373	1.868	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){1|C<4>,2|O<2>,4|H<1>}	O(C[5]C[5]N[5])	126.6480	0.000	1	126.6480	0.000	1	125.3373	1.868	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]O)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	123.9210	0.000	1	123.9210	0.000	1	125.3373	1.868	3	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O){1|C<4>,6|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,7|C<3>}	O(C[5]C[5]N[5])	126.0320	0.000	1	126.0320	0.000	1	126.1025	0.010	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]C[6a]H)(N[5]C[5,6]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,5|C<3>}	O(C[5]C[5]N[5])	126.1730	0.000	1	126.1730	0.000	1	126.1025	0.010	2	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(COO){2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.9070	0.000	1	125.9070	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.5000	0.000	1	125.5000	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|Si<4>,1|H<1>,2|C<4>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|Si<4>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	126.3070	0.000	1	126.3070	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.7190	0.000	1	125.7190	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]CN)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CN)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]O){1|C<4>,1|N<3>,1|O<1>}	O(C[5]C[5]N[5])	126.7580	0.000	1	126.7580	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){4|H<1>}	O(C[5]C[5]N[5])	125.5765	0.415	2	125.5765	0.172	2	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	126.1080	0.000	1	126.1080	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){4|H<1>}	O(C[5]C[5]N[5])	123.2190	0.000	1	123.2190	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCO){4|H<1>}	O(C[5]C[5]N[5])	125.0625	0.090	2	125.0625	0.008	2	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]C){4|H<1>}	O(C[5]C[5]N[5])	125.1510	0.281	2	125.1510	0.079	2	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]O){4|H<1>}	O(C[5]C[5]N[5])	124.2220	0.000	1	124.2220	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(COO){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	126.1610	0.000	1	126.1610	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(COO){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2680	0.000	1	125.2680	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	126.0580	0.000	1	126.0580	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){2|H<1>,2|O<2>}	O(C[5]C[5]N[5])	126.4250	0.000	1	126.4250	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.6030	0.000	1	124.6030	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<2>,1|H<1>}	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO){2|H<1>}	O(C[5]C[5]N[5])	126.2670	0.000	1	126.2670	0.000	1	125.5051	0.716	20	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]2)(O)	N[5](C[5]C[6a]N[5]O[5])(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]2)(O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5](C[5]C[6a]N[5]O[5])(C[5]C[5]O)2{1|C<4>,1|S<4>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.9885	1.211	2	124.9885	1.467	2	124.2000	0.714	6	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]2)(O)	N[5](C[5]N[5,5]C[5]H)(C[5]C[5]O)2	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]2)(O){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5]N[5,5]C[5]H)(C[5]C[5]O)2{1|C<3>,2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	123.8058	0.280	4	123.8058	0.079	4	124.2000	0.714	6	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]S[5]CC)(C[5]C[5]O)(NCH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){2|C<4>}	N[5](C[5]S[5]CC)(C[5]C[5]O)(NCH){2|H<1>}	O(C[5]C[5]N[5])	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5]C[5,6]C[6a]O)(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]O)(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,6|C<3>}	N[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.7030	0.000	1	125.7030	0.000	1	125.7030	0.000	1	125.6103	1.149	76	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[3,5,5,6]C[6]H)(C[5]C[3,5]O)(CCHH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,5,6]C[3,5,6]H)(N[5]C[5,6]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,6]C[3,5,5,6]C[6]H)(C[5]C[3,5]O)(CCHH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[3,5]N[5])	125.2430	0.000	1	125.2430	0.000	1	125.1080	0.036	2	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[3,5,6]C[6]O)(C[5]C[3,5]O)(CC[6a]HH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,6]C[3,6]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,2|O<2>}	N[5](C[5,6]C[3,5,6]C[6]O)(C[5]C[3,5]O)(CC[6a]HH){1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[3,5]N[5])	124.9730	0.000	1	124.9730	0.000	1	125.1080	0.036	2	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5,5]CH)(C[5]C[3,5]O)(CSi2H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[3,5,5]CH)(C[5]C[3,5]O)(CSi2H){1|C<4>,1|H<1>,1|N<3>}	O(C[5]C[3,5]N[5])	124.8460	0.000	1	124.8460	0.000	1	125.1370	0.092	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5,5]HH)(C[5]C[3,5]O)(CSi2H)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,5]C[3,5]H)(N[5]C[5]C)(O){1|C<3>,1|N<3>,3|H<1>}	N[5](C[5]C[3,5,5]HH)(C[5]C[3,5]O)(CSi2H){1|C<4>,1|H<1>,1|N<3>}	O(C[5]C[3,5]N[5])	124.9680	0.000	2	124.9680	0.000	2	125.1370	0.092	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]O)(CH3){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.3310	0.000	1	125.3310	0.000	1	125.1370	0.092	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CH3)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(O){1|C<3>,4|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]C[3,5]N[5])	125.5720	0.000	1	125.5720	0.000	1	125.1370	0.092	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5,6,6]C[3,6,6]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5,6,6]C[3,6,6]C[6a])(N[5]C[5]S)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[3,5,6,6]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	126.3060	0.000	1	126.3060	0.000	1	125.2997	0.774	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[3]C)(N[5]C[5]S)(O){1|C<4>,4|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	124.6770	0.000	1	124.6770	0.000	1	125.2997	0.774	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(O)	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3,5]C[6a]C[3])(N[5]C[5]S)(O){2|C<3>,5|H<1>}	N[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[3,5]N[5])	124.9160	0.000	1	124.9160	0.000	1	125.2997	0.774	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3x5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3x5]C[5,5]2C[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CH)(C[5]C[3x5]O)(CH3)	O(C[5]C[3x5]N[5])	C[5](C[3x5]C[5,5]2C[5])(N[5]C[5]C)(O){1|O<1>,2|H<1>,2|O<2>,4|C<4>}	N[5](C[5]C[5,5]CH)(C[5]C[3x5]O)(CH3){1|C<3>,1|C<4>,2|O<2>}	O(C[5]C[3x5]N[5])	126.2427	0.276	3	126.2427	0.076	3	126.4507	0.224	4	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[3x5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[3x5]C[5,5]2O[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]C[3x5]O)(CC[6a]HH)	O(C[5]C[3x5]N[5])	C[5](C[3x5]C[5,5]2O[5])(N[5]C[5]C)(O){2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[3x5]O)(CC[6a]HH){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[3x5]N[5])	127.0750	0.000	1	127.0750	0.000	1	126.4507	0.224	4	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O)	N[5](C[5]C[4,5]CO)(C[5]C[4,5]O)(CC[6a]HH)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(O){1|O<2>,2|C<4>,3|H<1>}	N[5](C[5]C[4,5]CO)(C[5]C[4,5]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5])	124.8340	0.000	1	124.8340	0.000	1	124.8340	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(O)	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]S)(O){2|C<3>,3|H<1>}	N[5](C[5]C[4,5]HH)(C[5]C[4,5]O)(SC[6a]OO){2|C<3>,2|H<1>}	O(C[5]C[4,5]N[5])	124.1030	0.000	1	124.1030	0.000	1	124.1030	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CCHH){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5,5,6]N[5])	125.4530	0.430	3	125.3915	0.139	4	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5,5,6]N[5])	125.2070	0.000	1	125.3915	0.139	4	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5,5,6]N[5])	124.9385	0.069	2	125.2080	0.245	4	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5,5,6]N[5])	125.9470	0.000	1	125.2080	0.245	4	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5,5,6]N[5])	125.0080	0.000	1	125.2080	0.245	4	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]C[5a]H)(C[5]C[5,5,6]O)(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[3x5,6]C[5a]H)(C[5]C[5,5,6]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,5,6]N[5])	125.1990	0.000	1	125.1990	0.000	1	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]C[5a]H)(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[3x5,6]C[5a]H)(C[5]C[5,5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[5]C[5,5,6]N[5])	125.0480	0.000	1	125.0480	0.000	1	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]O)(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5,5,6]N[5])	124.8663	0.323	8	124.8663	0.104	8	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|O<2>,2|C<4>,4|H<1>}	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]O)(CC[6a]HH){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5,5,6]N[5])	125.4705	0.274	2	125.0227	0.639	3	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O)	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]O)(CC[6a]HH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5]C)(O){1|O<2>,2|H<1>,4|C<4>}	N[5](C[5]C[3x5,6]HH)(C[5]C[5,5,6]O)(CC[6a]HH){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5,5,6]N[5])	124.1270	0.000	1	125.0227	0.639	3	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]N[5,5,6]H)(N[5]C[5]C)(O)	N[5](C[5]N[5,5,6]CC)(C[5]C[5,5,6]O)(CCHH)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]N[5,5,6]H)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|S<2>,3|C<4>}	N[5](C[5]N[5,5,6]CC)(C[5]C[5,5,6]O)(CCHH){1|H<1>,2|C<4>}	O(C[5]C[5,5,6]N[5])	126.9160	0.000	1	126.9160	0.000	1	125.1618	0.344	22	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]S)(O)	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]S)(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[5]C[5,5,6]C[6a]H)(C[5]C[5,5,6]O)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5,6]N[5])	123.7330	0.000	1	123.7330	0.000	1	123.7330	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5,5]C)(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5,5]C[5,6a]C[3x5]H)(C[5]C[5,5]O)(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5])	125.8090	0.000	1	125.8090	0.000	1	125.8090	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,5]C[3x5]C[6a]N[5])(N[5]C[5,5]C[6])(O)	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]O)(C[6]C[6]2H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[3x5]C[6a]N[5])(N[5]C[5,5]C[6])(O){1|N<3>,2|H<1>,4|C<3>,4|C<4>}	N[5](C[5,5]C[3x5]N[5]H)(C[5]C[5,5]O)(C[6]C[6]2H){1|N<3>,3|C<3>,3|C<4>,5|H<1>}	O(C[5]C[5,5]N[5])	126.6570	0.000	1	126.6570	0.000	1	126.6570	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5,6]C[5]H)(N[5]C[5,6]C)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(C[5]C[5,5]N[5])	126.2370	0.000	1	126.2370	0.000	1	126.4124	0.382	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5,6]N[5]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]O)(CC3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5,6]N[5]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5,5]O)(CC3){1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,5]N[5])	127.4700	0.000	1	127.4700	0.000	1	126.4124	0.382	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5,6]C)(O){1|H<1>,1|O<2>,4|C<4>}	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3){1|O<2>,4|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	126.3780	0.000	1	126.3780	0.000	1	126.4124	0.382	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[5,6]C)(O){1|O<2>,2|H<1>,3|C<4>}	N[5](C[5,6]N[5,5]C[6]2)(C[5]C[5,5]O)(CH3){1|O<2>,4|C<4>,4|H<1>}	O(C[5]C[5,5]N[5])	125.8920	0.000	1	125.8920	0.000	1	126.4124	0.382	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,6]C[5]2)(N[5]C[5,6]C)(O)	N[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,6]C[5]2)(N[5]C[5,6]C)(O){4|C<4>,5|H<1>}	N[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]O)(CCHH){1|N<3>,2|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	126.0850	0.000	1	126.0850	0.000	1	126.4124	0.382	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,5]C[5,6]C[5]2)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6]C[5]2)(N[5]C[5,6]S)(O){1|C<4>,4|C<3>,5|H<1>}	N[5](C[5,6]C[5,6]C[6a]C[6])(C[5]C[5,5]O)(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	O(C[5]C[5,5]N[5])	124.0990	0.000	1	124.0990	0.000	1	124.0990	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CH3){1|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	125.0570	0.000	1	125.1160	0.007	2	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(O){3|C<4>,4|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CH3){1|H<1>,3|C<4>}	O(C[5]C[5,5]N[5])	125.1750	0.000	1	125.1160	0.007	2	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCCH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]C)(O){1|H<1>,4|C<4>}	N[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCCH){1|Fe<10>,2|C<4>}	O(C[5]C[5,5]N[5])	125.6330	0.000	1	125.6330	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]O)(CH3){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	124.8870	0.000	2	124.8870	0.000	2	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HO)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	N[5](C[5]C[5,5]HO)(C[5]C[5,5]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5])	125.0820	0.000	1	125.0820	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O){1|H<1>,2|C<4>,2|O<2>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CCHH){2|H<1>,2|O<2>}	O(C[5]C[5,5]N[5])	125.2730	0.000	1	125.2730	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]CH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O){1|H<1>,2|C<4>,2|O<2>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]CH){2|H<1>,2|O<2>}	O(C[5]C[5,5]N[5])	126.5150	0.000	1	126.5150	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(O){1|H<1>,2|C<4>,2|O<2>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH){2|H<1>,2|O<2>}	O(C[5]C[5,5]N[5])	125.4080	0.000	1	125.4080	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]O)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<2>,1|S<2>,2|C<3>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	O(C[5]C[5,5]N[5])	125.7680	0.000	1	125.7680	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]O)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|H<1>,1|O<2>,1|S<4>,2|F<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5,5]O)(CH3){1|N<3>,2|F<1>,3|C<3>}	O(C[5]C[5,5]N[5])	126.7680	0.000	1	126.7680	0.000	1	125.4957	0.402	11	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,5]O[5]H)(N[5]S[5]C)(O)	N[5](S[5]C[5,5]OO)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,5]O[5]H)(N[5]S[5]C)(O){1|C<3>,1|H<1>,1|N<2>,2|O<1>}	N[5](S[5]C[5,5]OO)(C[5]C[5,5]O)(CH3){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5,5]N[5])	124.6870	0.000	1	124.6870	0.000	1	124.7570	0.010	2	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]S[5]C)(O)	N[5](S[5]N[5,5]OO)(C[5]C[5,5]O)(CH3)	O(C[5]C[5,5]N[5])	C[5](C[5,5]N[5,5]C[6a]C[5])(N[5]S[5]C)(O){1|N<2>,2|O<1>,5|C<3>}	N[5](S[5]N[5,5]OO)(C[5]C[5,5]O)(CH3){1|C<4>,2|C<3>}	O(C[5]C[5,5]N[5])	124.8270	0.000	1	124.8270	0.000	1	124.7570	0.010	2	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(N[5]C[5,6,6]C)(O)	N[5](C[5,6,6]C[5,5,3x6]C[6,6]H)(C[5]C[5,6,6]O)(CCHH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(N[5]C[5,6,6]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6,6]C[5,5,3x6]C[6,6]H)(C[5]C[5,6,6]O)(CCHH){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5,6,6]N[5])	126.1860	0.000	1	126.1860	0.000	1	126.1860	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]CO)(C[5]C[5,6,6]O)(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	N[5](C[5]C[5,6,6]CO)(C[5]C[5,6,6]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.8335	0.142	2	124.8335	0.020	2	124.7606	0.414	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CC[6a]HH)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	125.7330	0.000	1	125.7330	0.000	1	124.7606	0.414	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CH3)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5])	124.2015	0.233	2	124.2015	0.054	2	124.7606	0.414	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6]C[5,5,6]C[6a]C[6])(N[5]C[5,5]S)(O)	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,5,6]C[6a]C[6])(N[5]C[5,5]S)(O){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	N[5](C[5,5]C[5,5,6]N[5]H)(C[5]C[5,6]O)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,6]N[5])	124.2780	0.000	1	124.2780	0.000	1	124.2780	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]C)(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]O)(CC[6a]HH){3|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	124.6960	0.000	1	125.2152	0.530	4	125.7750	1.964	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5,6]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]O)(CC[6a]HH){3|C<4>,4|H<1>}	O(C[5]C[5,6]N[5])	125.3883	0.784	3	125.2152	0.530	4	125.7750	1.964	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6,6]N[6]H)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]O)(CC3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6,6]N[6]H)(N[5]C[5,6]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5,6]O)(CC3){1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,6]N[5])	128.0140	0.000	1	128.0140	0.000	1	125.7750	1.964	5	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]C)(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH){1|H<1>,2|C<4>,3|C<3>}	O(C[5]C[5,6]N[5])	124.9490	0.000	1	124.9490	0.000	1	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]C)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5])	125.4575	0.462	2	125.4575	0.213	2	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CC)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6]CC)(C[5]C[5,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.2540	0.000	1	124.2540	0.000	1	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]CC)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]CC){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	125.8080	0.000	1	125.8080	0.000	1	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	126.0815	0.250	2	125.1928	1.310	5	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.8880	0.000	1	125.1928	1.310	5	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.4565	1.556	2	125.1928	1.310	5	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]CO)(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CO)(C[5]C[5,6]O)(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.8390	0.175	2	124.8390	0.031	2	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5,6]N[5])	125.0070	0.000	1	125.0070	0.000	1	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]2H)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]2H){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	125.4780	0.000	1	125.4780	0.000	1	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	125.7960	0.000	1	125.7877	0.041	3	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	125.7835	0.288	2	125.7877	0.041	3	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5,6]C[5,6]N[6,6]O)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]N[6,6]O)(N[5]C[5]C)(O){1|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	O(C[5]C[5,6]N[5])	126.8590	0.000	1	126.8590	0.000	1	125.3486	0.635	18	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O){1|C<3>,1|C<4>,5|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	124.1420	0.000	1	125.1238	0.582	4	125.1238	0.582	4	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(O){1|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(SC[6a]OO){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5])	125.4510	0.480	3	125.1238	0.582	4	125.1238	0.582	4	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[3,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[3,5]C)(O)	N[5](C[3,5]C[3]2C[5])(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[3,5]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[3,5]C[3]2C[5])(C[5]C[5]O)(CCHH){2|C<3>,6|H<1>}	O(C[5]C[5]N[5])	125.1460	0.000	1	125.1460	0.000	1	125.1460	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(O)	N[5](C[5,5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(O){2|C<3>,2|C<4>}	N[5](C[5,5,6]C[5,5,6]C[5,5]C[6])(C[5]C[5]O)(CH3){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	123.8070	0.000	1	123.8070	0.000	1	124.7860	0.719	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(O)	N[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(O){1|C<3>,3|C<4>}	N[5](C[5,5,6]C[5,5,6]C[5]C[6])(C[5]C[5]O)(CH3){2|C<3>,3|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.2890	0.000	1	125.2890	0.000	1	124.7860	0.719	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5,6]C)(O)	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5,6]C)(O){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,5,6]C[5,5]C[5,6]C[6])(C[5]C[5]O)(CH3){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.2620	0.000	1	125.2620	0.000	1	124.7860	0.719	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5,5]C)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.1050	0.000	1	125.1050	0.000	1	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.5100	0.000	1	124.8200	0.192	2	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.1300	0.000	1	124.8200	0.192	2	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]O)(CCCH){2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6900	0.000	1	125.6900	0.000	1	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(O){1|C<3>,1|H<1>,2|O<2>}	N[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	123.6820	0.000	1	123.6820	0.000	1	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5]O[5]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]H)(N[5]C[5,5]C)(O){1|C<4>,1|O<2>,2|C<3>}	N[5](C[5,5]C[5]O[5]2)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.7815	0.317	2	126.5773	0.175	3	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]O[5]H)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5]O[5]2)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]H)(N[5]C[5,5]C)(O){1|C<4>,1|O<2>,2|C<3>}	N[5](C[5,5]C[5]O[5]2)(C[5]C[5]O)(CC[6a]HH){1|N<3>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.1690	0.000	1	126.5773	0.175	3	125.4811	1.206	8	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(O){1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,6]C[5,5,6]C[6,6a]H)(C[5]C[5]O)(CC[6a]HH){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0490	0.000	1	126.0490	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.4820	0.000	1	125.4820	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CC)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CC)(N[5]C[5,6]C)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH){1|W<7>,2|H<1>,4|C<4>}	O(C[5]C[5]N[5])	124.7900	0.460	2	124.7900	0.211	2	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CC)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CC)(N[5]C[5,6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>,3|C<4>}	O(C[5]C[5]N[5])	126.2220	0.000	1	126.2220	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC3){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	127.3220	0.000	1	127.3220	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH){1|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.1780	0.174	4	125.1780	0.030	4	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O){1|H<1>,3|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH){1|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	126.5815	0.175	2	126.1307	0.625	3	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O){1|H<1>,3|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH){3|H<1>,4|C<4>}	O(C[5]C[5]N[5])	125.2290	0.000	1	126.1307	0.625	3	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){4|C<3>}	N[5](C[5,6]C[5,6]C[6]2)(C[5]C[5]O)(CH3){1|O<2>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5])	124.4495	0.264	2	124.4495	0.070	2	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH){2|C<3>,5|H<1>}	O(C[5]C[5]N[5])	125.4040	0.000	1	125.4040	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]3){1|C<4>,1|O<2>,5|H<1>}	O(C[5]C[5]N[5])	125.6890	0.000	1	125.6890	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.3220	0.000	1	125.3750	0.006	2	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){2|C<3>,2|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]CH){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.4280	0.000	1	125.3750	0.006	2	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(O){1|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]O)(CC[6a]HH){2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	125.5200	0.000	1	125.5200	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(O){1|H<1>,3|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.9000	0.020	2	125.9000	0.000	2	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5,6]HH)(N[5]C[5,6]C)(O)	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]HH)(N[5]C[5,6]C)(O){1|C<4>,2|C<3>}	N[5](C[5,6]N[5,6]C[6]C)(C[5]C[5]O)(CH3){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	O(C[5]C[5]N[5])	124.5380	0.000	1	124.5380	0.000	1	125.4939	0.542	23	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]S)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){3|C<4>,4|H<1>}	O(C[5]C[5]N[5])	124.7240	0.000	1	124.7240	0.000	1	125.2051	0.756	9	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]C[5a]H)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[5a]H)(N[5]C[5,6]S)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.4180	0.000	1	125.4180	0.000	1	125.2051	0.756	9	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SCOO){1|C<4>,2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.6640	0.000	1	124.6640	0.000	1	125.2051	0.756	9	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]S)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){1|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5]N[5])	125.1223	0.567	4	125.1223	0.322	4	125.2051	0.756	9	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]Cl2)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]Cl2)(N[5]C[5,6]S)(O){1|H<1>,1|S<2>,2|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.1610	0.000	1	127.1610	0.000	1	125.2051	0.756	9	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,5|H<1>}	O(C[5]C[5]N[5])	124.3900	0.000	1	124.3900	0.000	1	125.2051	0.756	9	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){1|H<1>,1|N<3>,2|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]O)(CC[6a]HH){1|N<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.5220	0.000	1	125.5220	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.0610	0.344	2	126.0610	0.118	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	126.0450	0.000	1	125.6608	0.164	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	125.5327	0.385	3	125.6608	0.164	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.6910	0.000	1	126.6910	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<1>}	O(C[5]C[5]N[5])	126.4290	0.000	1	126.4290	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.1370	0.000	1	126.3457	0.047	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.4500	0.167	2	126.3457	0.047	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){1|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.4710	0.000	1	127.4710	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.3810	0.000	1	125.3810	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	126.0310	0.000	1	126.0310	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	126.0590	0.000	1	126.0590	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|H<1>,1|O<1>}	O(C[5]C[5]N[5])	124.3140	0.000	1	124.3140	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC3){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	127.1490	0.000	1	127.1490	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6]HH){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.4230	0.000	1	126.4230	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	125.3620	0.000	1	124.8785	0.672	6	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|N<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	125.4270	0.000	1	124.8785	0.672	6	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.6205	0.924	4	124.8785	0.672	6	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|Si<4>,1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3){1|Si<4>,1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.9860	0.000	2	125.9860	0.000	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9895	0.223	2	125.5763	0.537	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]C)(O){1|H<1>,1|S<2>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	O(C[5]C[5]N[5])	124.7500	0.000	1	125.5763	0.537	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	125.7405	0.456	2	125.7405	0.208	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.0705	0.455	2	125.0705	0.207	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.6928	0.100	6	125.6928	0.010	6	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]CO)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CO)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.3955	0.186	2	126.3955	0.035	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]ClC)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]ClC)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	127.4330	0.000	1	127.4330	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[3]C[5]O)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[3]C[5]O)(C[5]C[5]O)(CCHH){1|C<4>,1|O<2>,5|H<1>}	O(C[5]C[5]N[5])	123.9920	0.000	1	123.9920	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]2H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]O)(CCHH){2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	125.3055	0.528	2	125.3055	0.279	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]2H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|O<2>,5|H<1>}	O(C[5]C[5]N[5])	124.8770	0.000	1	124.8770	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCHH){4|H<1>}	O(C[5]C[5]N[5])	125.4410	0.000	1	125.4410	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.4200	0.000	1	123.9968	1.468	5	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	122.9780	0.000	2	123.9968	1.468	5	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	125.3040	0.211	2	123.9968	1.468	5	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCCH){4|H<1>}	O(C[5]C[5]N[5])	123.7800	0.000	1	123.7800	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|N<3>,3|H<1>}	O(C[5]C[5]N[5])	125.2860	0.000	1	125.1915	0.018	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.0970	0.000	1	125.1915	0.018	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[4]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[4]HH){4|H<1>}	O(C[5]C[5]N[5])	122.4950	0.000	1	122.4950	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]2H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]2H){4|H<1>}	O(C[5]C[5]N[5])	124.7555	0.218	2	124.7555	0.048	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]3){4|H<1>}	O(C[5]C[5]N[5])	124.9930	0.559	2	124.9930	0.312	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	125.0560	0.266	3	124.9816	0.072	7	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	124.9140	0.000	1	124.9816	0.072	7	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	124.9297	0.361	3	124.9816	0.072	7	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5])	124.7820	0.078	2	124.7820	0.006	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CN)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CN)(C[5]C[5]O)(CCCH){4|H<1>}	O(C[5]C[5]N[5])	124.9360	0.539	2	124.9360	0.290	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH){4|H<1>}	O(C[5]C[5]N[5])	124.6357	0.248	3	124.6357	0.062	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CN)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5](C[5]C[5]CN)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	124.9371	0.576	9	124.9371	0.332	9	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	124.0310	0.000	1	124.0310	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5])	125.2460	0.000	1	125.2460	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH){4|H<1>}	O(C[5]C[5]N[5])	124.2150	0.738	25	124.2150	0.544	25	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<2>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	124.9860	0.787	5	124.8056	0.365	32	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){4|H<1>}	O(C[5]C[5]N[5])	124.7721	0.577	27	124.8056	0.365	32	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN){4|H<1>}	O(C[5]C[5]N[5])	125.2880	0.000	1	125.2880	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.4520	0.000	1	124.4520	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5])	125.2856	2.504	87	125.2856	6.271	87	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CHHN)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CHHN){4|H<1>}	O(C[5]C[5]N[5])	124.7045	1.184	2	124.7045	1.403	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CN[6]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CN[6]HH){4|H<1>}	O(C[5]C[5]N[5])	124.9130	0.000	1	124.9130	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HN)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|N<3>,3|H<1>}	N[5](C[5]C[5]HN)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5])	129.9105	6.425	2	129.9105	41.287	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|H<1>,2|O<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	124.7760	0.000	1	124.7760	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HS)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|O<2>,1|S<4>,2|H<1>}	N[5](C[5]C[5]HS)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	124.7880	0.000	1	124.7880	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]NN)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5]C[5]NN)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	O(C[5]C[5]N[5])	124.1390	0.000	1	124.1390	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<2>,1|C<3>,2|H<1>}	N[5](C[5]C[5a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.0530	0.000	1	124.0530	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.4870	0.000	1	124.2745	0.090	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.0620	0.000	1	124.2745	0.090	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC3){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6898	0.385	4	125.6898	0.148	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH){1|C<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.5840	0.000	1	125.9923	0.811	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.6965	1.047	2	125.9923	0.811	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|S<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){1|S<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.7420	0.218	5	125.4678	0.437	9	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	124.9460	0.000	1	125.4678	0.437	9	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.1847	1.099	3	125.4678	0.437	9	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH){1|C<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.0860	0.000	1	126.2995	0.091	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]CH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	126.5130	0.000	1	126.2995	0.091	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,1|O<2>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.5330	0.228	2	125.4449	0.209	8	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	O(C[5]C[5]N[5])	125.1183	0.349	3	125.4449	0.209	8	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|H<1>,1|S<3>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|S<3>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.9925	0.381	2	125.4449	0.209	8	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.1530	0.000	1	125.4449	0.209	8	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|C<3>,1|N<2>,4|H<1>}	O(C[5]C[5]N[5])	125.1340	0.000	1	125.8185	0.211	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){2|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.0467	0.066	3	125.8185	0.211	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	127.0925	0.105	4	127.0925	0.011	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5])	125.6347	0.514	3	125.6347	0.264	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	125.6957	0.579	7	125.6957	0.335	7	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CN)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5](C[5]C[5]CN)(C[5]C[5]O)(CC[6a]HH){2|H<1>,2|O<2>}	O(C[5]C[5]N[5])	124.1930	0.936	2	124.1930	0.876	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<4>,1|H<1>,2|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){2|H<1>,2|O<2>}	O(C[5]C[5]N[5])	123.9440	0.000	1	123.9440	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|H<1>,1|O<2>,2|C<4>}	O(C[5]C[5]N[5])	125.7810	0.000	1	125.7810	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|O<2>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.5360	0.000	1	126.0048	0.260	5	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HO)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HO)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3){1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.8720	0.478	4	126.0048	0.260	5	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HS)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HS)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|S<4>,2|H<1>}	O(C[5]C[5]N[5])	126.0707	0.431	3	126.0700	0.124	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HS)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HS)(N[5]C[5]C)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|S<4>,2|H<1>}	O(C[5]C[5]N[5])	126.0680	0.000	1	126.0700	0.124	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HS)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HS)(N[5]C[5]C)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH){1|C<4>,1|S<4>,2|H<1>}	O(C[5]C[5]N[5])	126.1010	0.000	1	126.1010	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]II)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]II)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){2|H<1>,2|I<1>}	O(C[5]C[5]N[5])	126.7100	0.000	1	126.7100	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	126.4610	0.000	1	126.4610	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[5]H)(N[5]C[5]C)(O){3|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.9600	0.000	2	124.9600	0.000	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]2)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]2)(N[5]C[5]C)(O){1|C<4>,4|C<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	125.1330	0.000	1	125.1330	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(O){2|C<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.8485	0.083	2	125.8485	0.007	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[5]C)(O){2|C<3>,4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.7800	0.953	2	125.7800	0.909	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[5]O)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]O)(N[5]C[5]C)(O){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]HH){1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.1890	0.000	1	127.1890	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|O<2>,2|C<3>,2|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|O<2>}	O(C[5]C[5]N[5])	126.5010	0.000	1	126.5010	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>}	O(C[5]C[5]N[5])	125.5890	0.000	1	125.5890	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	126.3870	0.000	1	126.3870	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5]N[5])	126.7270	0.000	1	126.5373	0.030	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,2|C<3>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.4425	0.071	2	126.5373	0.030	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CCHH){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	127.3150	0.000	1	127.3150	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(CH3){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.8448	1.482	4	125.8448	2.197	4	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CCHH){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.6100	0.000	1	125.6100	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,2|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	126.7980	0.000	1	126.7021	0.564	12	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){2|C<4>,2|H<1>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	126.7730	0.782	10	126.7021	0.564	12	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){3|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	125.8970	0.000	1	126.7021	0.564	12	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]N[5]CH)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	125.7647	0.459	7	125.7647	0.211	7	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<2>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5]N[5])	124.5245	0.220	2	124.5245	0.048	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]HH)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]N[5]HH)(C[5]C[5]O)(CC3){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	128.0360	0.000	1	128.0360	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]CH)(N[5]C[5]C)(O)	N[5](C[5]N[5]HH)(C[5]C[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]CH)(N[5]C[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]N[5]HH)(C[5]C[5]O)(CCCH){1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	126.5560	0.000	1	126.5560	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]C)(O)	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]C)(O){1|O<2>,2|C<4>}	N[5](C[5]N[5]CC)(C[5]C[5]O)(CH3){1|O<2>,2|H<1>}	O(C[5]C[5]N[5])	126.0230	0.000	1	126.0230	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]O[5]HH)(N[5]C[5]C)(O)	N[5](C[5]O[5]CH)(C[5]C[5]O)(CC3)	O(C[5]C[5]N[5])	C[5](C[5]O[5]HH)(N[5]C[5]C)(O){1|C<4>,1|H<1>}	N[5](C[5]O[5]CH)(C[5]C[5]O)(CC3){2|H<1>}	O(C[5]C[5]N[5])	127.6940	0.099	3	127.6940	0.010	3	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]O[5]HH)(N[5]C[5]C)(O)	N[5](C[5]O[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]O[5]HH)(N[5]C[5]C)(O){1|C<4>,1|H<1>}	N[5](C[5]O[5]CH)(C[5]C[5]O)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5])	126.1580	0.000	1	126.1580	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCHH){1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.3620	0.000	1	124.3620	0.000	1	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.1707	0.520	7	124.1707	0.271	7	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(O)	N[5](C[5]S[5]CH)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]C)(O){1|C<4>,1|H<1>}	N[5](C[5]S[5]CH)(C[5]C[5]O)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5])	124.1505	0.022	2	124.1505	0.000	2	125.3437	2.533	361	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]S)(O)	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]S)(O){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5])	124.7677	0.534	3	124.7677	0.285	3	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]BrH)(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]BrH)(N[5]C[5]S)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,3|H<1>}	O(C[5]C[5]N[5])	125.6020	0.000	1	125.6020	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]S)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|H<1>,3|C<4>}	O(C[5]C[5]N[5])	125.3170	0.000	1	125.3170	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	125.1420	0.000	1	125.1420	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]S)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]N[5])	126.3140	0.000	1	125.6063	0.631	3	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]S)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.2525	0.715	2	125.6063	0.631	3	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO){4|H<1>}	O(C[5]C[5]N[5])	125.1900	0.000	1	125.1900	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	123.6990	0.000	1	123.6990	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	O(C[5]C[5]N[5])	124.2130	0.000	1	124.2235	0.000	2	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	O(C[5]C[5]N[5])	124.2340	0.000	1	124.2235	0.000	2	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]S)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.3460	0.000	1	125.3460	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5]C)(N[5]C[5]S)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){3|C<3>}	O(C[5]C[5]N[5])	124.4890	0.000	1	124.4890	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5]N[5])	125.0680	0.000	1	125.8713	0.563	3	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(O){1|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(SC[6a]OO){1|H<1>,4|C<3>}	O(C[5]C[5]N[5])	126.2730	0.397	2	125.8713	0.563	3	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]O[5]CN)(N[5]C[5]S)(O)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]O[5]CN)(N[5]C[5]S)(O){1|C<3>,1|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>}	O(C[5]C[5]N[5])	127.6300	0.000	1	127.6300	0.000	1	125.2420	0.895	19	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5a]C[6a]N[5])(N[5]S[5]C)(O)	N[5](S[5]N[5]OO)(C[5]C[5]O)(CC[6a]2H)	O(C[5]C[5]N[5])	C[5](C[5]C[5a]C[6a]N[5])(N[5]S[5]C)(O){1|H<1>,2|O<1>,4|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CC[6a]2H){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	124.7220	0.000	1	124.7220	0.000	1	124.1600	0.247	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]2N[5])(N[5]S[5]C)(O)	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]2N[5])(N[5]S[5]C)(O){1|H<1>,2|O<1>,4|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	123.9800	0.000	1	123.9800	0.000	1	124.1600	0.247	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	S[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]C[6]N[5])(N[5]S[5]C)(O)	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[6]N[5])(N[5]S[5]C)(O){1|C<2>,1|H<1>,2|O<1>,3|C<3>}	N[5](S[5]N[5]OO)(C[5]C[5]O)(CH3){1|H<1>,2|C<3>}	O(C[5]C[5]N[5])	123.7780	0.000	1	123.7780	0.000	1	124.1600	0.247	3	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	P[5]-4:N[5]-3:O-1:	Si[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](P[5]O[5]CW)(N[5]Si[5]C)(O)	N[5](Si[5]O[5]CC)(C[5]P[5]O)(CC3)	O(C[5]N[5]P[5])	C[5](P[5]O[5]CW)(N[5]Si[5]C)(O){2|C<4>}	N[5](Si[5]O[5]CC)(C[5]P[5]O)(CC3){1|C<4>,1|W<6>}	O(C[5]N[5]P[5])	127.0640	0.000	1	127.0640	0.000	1	127.0640	0.000	1	125.3393	1.974	522	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](CC[6a]N[5]H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|C<3>,3|H<1>}	N[5](CC[6a]N[5]H)(C[5]C[5]CH)(C[5]C[5]O){4|H<1>}	O(C[5]C[5]N[5])	123.8885	0.387	2	123.8885	0.150	2	124.2728	0.247	4	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](CC[6a]N[5]H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](CC[6a]N[5]H)(C[5]C[5]HH)(C[5]C[5]O){4|H<1>}	O(C[5]C[5]N[5])	124.6570	0.017	2	124.6570	0.000	2	124.2728	0.247	4	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(CC[3x6]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]N[5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)(CC[3x6]HH)(C[5]C[5]O){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	126.6930	0.000	1	126.6930	0.000	1	126.6930	0.000	1	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]2Fe)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]2)(O){1|Fe<10>,2|C<4>,4|H<1>}	N[5](C[5]C[5]2Fe)(C[5]C[5]HH)(C[5]C[5]O){2|C<4>,6|H<1>}	O(C[5]C[5]N[5])	125.6030	0.000	1	125.6030	0.000	1	124.7717	0.519	4	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]2)(O){2|C<4>,5|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|O<2>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.1080	0.000	1	124.1080	0.000	1	124.7717	0.519	4	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]2)(O){1|C<4>,1|O<2>,5|H<1>}	N[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|N<3>,6|H<1>}	O(C[5]C[5]N[5])	125.1410	0.000	1	125.1410	0.000	1	124.7717	0.519	4	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP2	C[5]	N[5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]2)(O)	N[5](C[5]C[5]S[5]H)(C[5]C[5]2H)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]2)(O){2|H<1>,3|C<4>}	N[5](C[5]C[5]S[5]H)(C[5]C[5]2H)(C[5]C[5]O){2|O<2>,3|C<4>,6|H<1>}	O(C[5]C[5]N[5])	124.2350	0.000	1	124.2350	0.000	1	124.7717	0.519	4	124.7634	0.873	9	125.5794	2.074	11714	125.5879	2.073	12309
818	542	863	0:SP2_SP2_SP3	C[5,6]	N[5,5,6]	O	3:4:1:	4:3:3:	3:	N[5,5,6]-3:C[5,5,6]-4:O-1:	C[3x5,6,6]-4:C[5,6a]-3:C[5,6]-3:	C[5,6]-3:	C[5,6](N[5,5,6]C[3x5,6,6]C[5,6a])(C[5,5,6]C[5,6]O[5,5]C)(O)	N[5,5,6](C[3x5,6,6]C[3,5,6]C[5,6,6]O[5,5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]O)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](N[5,5,6]C[3x5,6,6]C[5,6a])(C[5,5,6]C[5,6]O[5,5]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,5,6](C[3x5,6,6]C[3,5,6]C[5,6,6]O[5,5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,5,6]O){2|H<1>,3|C<3>,4|C<4>}	O(C[5,6]C[5,5,6]N[5,5,6])	128.6520	0.000	1	128.6520	0.000	1	128.6520	0.000	1	128.6520	0.000	1	127.2993	1.025	4	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,5,6])	126.8760	0.000	1	126.8760	0.000	1	126.8483	0.317	3	126.8483	0.317	3	127.2993	1.025	4	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5,6]	N[5,5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5,6]-3:O-1:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O)	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	O(C[5,6]C[5,5,6]N[5,5,6])	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(N[5,5,6]C[3x5,6]C[5])(O){1|S<2>,2|C<3>,2|C<4>,4|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	O(C[5,6]C[5,5,6]N[5,5,6])	126.8345	0.795	2	126.8345	0.633	2	126.8483	0.317	3	126.8483	0.317	3	127.2993	1.025	4	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5,6]	N[5,6]	O	4:3:1:	4:3:1:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]H)(O)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(H)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]H)(O){1|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(H){1|C<3>,4|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	128.0310	0.000	1	128.0310	0.000	1	128.0310	0.000	1	128.0310	0.000	1	127.6430	0.910	3	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5,6]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(N[5,6]C[5,5,6]C)(O){1|C<3>,1|H<1>,2|C<4>}	N[5,6](C[5,5,6]C[5,5,6]O[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	O(C[5,6]C[5,5,6]N[5,6])	128.3420	0.000	1	128.3420	0.000	1	127.4490	1.595	2	127.4490	1.595	2	127.6430	0.910	3	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5,6]	N[5,6]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,6]-3:O-1:	C[5,5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:	C[5,6](C[5,5,6]C[5,6]N[5,5]C[6a])(N[5,6]C[5,5,6]C)(O)	N[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH)	O(C[5,6]C[5,5,6]N[5,6])	C[5,6](C[5,5,6]C[5,6]N[5,5]C[6a])(N[5,6]C[5,5,6]C)(O){2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,5,6]C[5,6]N[5,5]C)(C[5,6]C[5,5,6]O)(CC[6a]HH){1|C<3>,2|C<4>,2|H<1>}	O(C[5,6]C[5,5,6]N[5,6])	126.5560	0.000	1	126.5560	0.000	1	127.4490	1.595	2	127.4490	1.595	2	127.6430	0.910	3	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:3:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){2|C<3>,2|C<4>,2|O<2>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>}	O(C[5]N[5,5]O[5])	126.5690	0.000	1	126.5690	0.000	1	126.5690	0.000	1	126.5690	0.000	1	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[3,5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3,5]C[5,5])(O[5]C[5])(O)	N[5,5](C[3,5]C[3,5]C[3]H)(C[5,5]C[5]2H)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[3,5]C[5,5])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[3,5]C[3,5]C[3]H)(C[5,5]C[5]2H)(C[5]O[5]O){1|C<3>,1|O<1>,4|H<1>}	O(C[5]N[5,5]O[5])	126.9130	0.000	1	126.9130	0.000	1	126.9130	0.000	1	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(O[5]C[5,6])(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5,6]C[5])(O[5]C[5,6])(O){1|C<3>,2|H<1>,4|C<4>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|O<2>,7|H<1>}	O(C[5]N[5,5]O[5])	128.0650	0.000	1	128.0650	0.000	1	128.0650	0.000	1	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){3|H<1>,4|C<4>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]O[5]O){1|C<4>,2|O<2>,3|H<1>}	O(C[5]N[5,5]O[5])	127.6935	0.585	2	127.6935	0.342	2	128.6339	1.698	9	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){3|H<1>,4|C<4>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,5|H<1>}	O(C[5]N[5,5]O[5])	129.0000	0.000	1	129.0000	0.000	1	128.6339	1.698	9	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,4|H<1>}	O(C[5]N[5,5]O[5])	130.7725	0.465	2	130.7725	0.216	2	128.6339	1.698	9	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|O<2>,4|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	O(C[5]N[5,5]O[5])	127.9350	0.068	2	127.9350	0.005	2	128.6339	1.698	9	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O){1|H<1>,1|O<2>,2|C<4>}	O(C[5]N[5,5]O[5])	127.7760	0.000	1	127.7760	0.000	1	128.6339	1.698	9	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:2:1:	4:4:3:	3:	N[5,5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O)	O(C[5]N[5,5]O[5])	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(O){1|C<3>,2|O<2>,4|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O){2|C<4>,2|O<2>,3|H<1>}	O(C[5]N[5,5]O[5])	128.1270	0.000	1	128.1270	0.000	1	128.6339	1.698	9	128.4257	1.639	11	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,5])	125.8945	0.081	2	125.3582	0.410	8	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.0090	0.000	1	125.3582	0.410	8	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<2>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.2495	0.484	2	125.3582	0.410	8	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	124.2770	0.000	1	125.3582	0.410	8	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]O){3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.6460	0.755	2	125.3582	0.410	8	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]P)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,1|P<4>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]P)(C[5]C[5,6a]O){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	124.5440	0.000	1	124.5440	0.000	1	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|H<1>,1|O<2>,5|C<3>}	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O){1|O<1>,5|C<3>}	O(C[5]C[5,6a]N[5,5])	125.8210	0.000	1	125.8210	0.000	1	125.3231	0.415	10	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]Cl)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]Cl)(O){1|Cl<1>,1|P<4>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2P)(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<1>,2|C<3>}	O(C[5]N[5,5]C[5])	125.6390	0.000	1	125.6390	0.000	1	125.6390	0.000	1	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	3:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,6a]-3:C[3x5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]C[5]2)(C[5]N[5]O){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,5]N[5])	124.9170	0.480	3	124.9170	0.231	3	124.9170	0.231	3	125.2586	0.364	14	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[3x5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[3x5])(O)	N[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[3x5])(O){1|H<1>,2|C<4>,4|C<3>}	N[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O){1|C<2>,2|C<4>,3|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.0460	0.000	1	125.0460	0.000	1	125.0460	0.000	1	125.2670	0.501	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5,5])(O){1|C<4>,1|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]O){2|H<1>,7|C<3>}	O(C[5]C[5,6a]N[5,5])	124.7290	0.000	1	124.7290	0.000	1	124.7290	0.000	1	125.2670	0.501	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|H<1>,1|O<2>,5|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5])(C[5]C[5,6a]O){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	124.9840	0.000	1	124.9840	0.000	1	124.9840	0.000	1	125.2670	0.501	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]N[5])(N[5]C[5]C)(O)	N[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]O)(N[5]C[5]C)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]N[5])(N[5]C[5]C)(O){1|C<4>,1|N<2>,1|O<1>,2|C<3>}	N[5,5](C[5,5]C[5]N[5]C)(C[5]N[5]O)(N[5]C[5]C){1|C<3>,1|C<4>,1|O<1>}	O(C[5]N[5,5]N[5])	126.3090	0.000	1	126.3090	0.000	1	126.3090	0.000	1	125.2670	0.501	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|C<4>,3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[5]C[5]HH){5|C<3>}	O(C[5]C[5,6a]N[5,5])	125.1920	0.000	1	125.1560	0.003	2	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){2|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]O)(C[5]C[5]HH){3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5,5])	125.1200	0.000	1	125.1560	0.003	2	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|H<1>,1|O<2>,6|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC){1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5,5])	124.9800	0.000	1	124.9800	0.000	1	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5,5])	125.0820	0.376	2	125.2837	0.193	3	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5,5])	125.6870	0.000	1	125.2837	0.193	3	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(C[5]C[5,6a]O)(C[5]C[5]HH){2|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	125.8870	0.000	1	125.8870	0.000	1	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]CH)	O(C[5]C[5,6a]N[5,5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]O[5])(C[5]C[5,6a]O)(C[5]C[5]CH){1|O<1>,4|C<3>}	O(C[5]C[5,6a]N[5,5])	124.4740	0.000	1	124.4740	0.000	1	125.1880	0.208	8	125.1880	0.208	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]N[5,5]C)(O)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]N[5,5]C)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	125.7535	0.425	2	125.7535	0.181	2	125.7535	0.181	2	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5,6,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6,6]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6,6]C[5])(C[5]C[5]H)(O){1|H<1>,2|C<3>,3|C<4>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	123.9040	0.000	1	123.9040	0.000	1	123.9040	0.000	1	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]I)(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]I)(O){1|C<4>,2|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,1|I<1>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]N[5,5]C[5])	125.8545	1.012	2	125.8545	1.024	2	125.8545	1.024	2	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O)	N[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O){3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]HH)(C[5]C[5]O){2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	123.8890	0.000	1	123.8890	0.000	1	124.5938	1.183	6	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C)(O){1|O<2>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,2|O<2>,4|H<1>}	O(C[5]N[5,5]C[5])	125.6970	0.000	1	125.6970	0.000	1	124.5938	1.183	6	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,2|H<1>}	O(C[5]N[5,5]C[5])	124.2690	0.000	1	124.2690	0.000	1	124.5938	1.183	6	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|C<3>,1|H<1>,1|O<2>,1|S<3>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<1>,1|O<2>,3|H<1>}	O(C[5]N[5,5]C[5])	124.3360	0.000	1	123.8030	0.568	2	124.5938	1.183	6	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|H<1>,1|S<3>,2|C<3>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|H<1>}	O(C[5]N[5,5]C[5])	123.2700	0.000	1	123.8030	0.568	2	124.5938	1.183	6	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:C[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O)	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(O){1|O<2>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5]2H)(C[5]O[5]CC)(C[5]C[5]O){4|H<1>}	O(C[5]N[5,5]C[5])	126.1020	0.000	1	126.1020	0.000	1	124.5938	1.183	6	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(N[5]C[5,5]C)(O)	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[3x5]C[5])(N[5]C[5,5]C)(O){1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5]C[5]HH)(C[5]N[5]O){2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5,5]N[5])	124.0950	0.000	1	124.0950	0.000	1	124.0950	0.000	1	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(N[5]C[5,6]H)(O)	N[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5,6]C[5])(N[5]C[5,6]H)(O){3|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]2H)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<2>,5|H<1>}	O(C[5]N[5,5]N[5])	125.3470	0.000	1	125.3470	0.000	1	125.3470	0.000	1	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]2)(N[5]C[6a]C[5])(O)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]2)(N[5]C[6a]C[5])(O){2|H<1>,3|C<4>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>,5|H<1>}	O(C[5]N[5,5]N[5])	126.0730	0.000	1	126.0730	0.000	1	126.0730	0.000	1	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O){1|O<2>,2|C<3>,4|H<1>}	O(C[5]N[5,5]N[5])	126.7290	0.000	1	126.7290	0.000	1	127.4414	0.530	5	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	O(C[5]N[5,5]N[5])	126.7560	0.000	1	127.3330	0.251	3	127.4414	0.530	5	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]N[5,5]N[5])	127.6600	0.000	1	127.3330	0.251	3	127.4414	0.530	5	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O)	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]C)(O){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[6a]C[5]2)(C[5]C[5]HH)(C[5]N[5]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]N[5])	127.5830	0.000	1	127.3330	0.251	3	127.4414	0.530	5	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:3:1:	4:4:3:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]S)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,5]C[5])(N[5]C[5]S)(O){2|C<4>,5|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]N[5]O){1|S<4>,2|C<3>,4|H<1>}	O(C[5]N[5,5]N[5])	128.4790	0.000	1	128.4790	0.000	1	127.4414	0.530	5	125.6529	2.101	19	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-3:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]C[5]O){4|H<1>,5|C<3>}	O(C[5]N[5,5]C[5])	124.8600	0.000	1	124.8600	0.000	1	124.8600	0.000	1	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5,6]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]HH)(O)	N[5,5](N[5,5,6]C[5,6]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]HH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5,5](N[5,5,6]C[5,6]2)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	123.0720	0.000	1	123.0720	0.000	1	123.5690	0.494	2	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5,6]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]HH)(O)	N[5,5](N[5,5,6]C[5,6]2)(C[5]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]HH)(O){1|C<3>,2|C<4>,2|H<1>}	N[5,5](N[5,5,6]C[5,6]2)(C[5]C[5]H)(C[5]C[5]O){2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	124.0660	0.000	1	124.0660	0.000	1	123.5690	0.494	2	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O){1|C<3>,7|H<1>}	O(C[5]N[5,5]C[5])	124.2880	0.000	1	124.1400	0.016	3	124.6810	0.656	5	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]C)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	124.0660	0.008	2	124.1400	0.016	3	124.6810	0.656	5	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(O){1|C<3>,2|C<4>,2|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]H)(C[5]C[5]O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(C[5]N[5,5]C[5])	125.9370	0.000	1	125.9370	0.000	1	124.6810	0.656	5	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)(C[5]N[5]C)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(O){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]O)(C[5]N[5]C){1|N<3>,2|C<3>,3|H<1>}	O(C[5]N[5,5]C[5])	125.0480	0.000	1	125.0480	0.000	1	124.6810	0.656	5	124.4254	0.729	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[3x5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[3x5])(C[5]C[5,5]HH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[3x5])(C[5]C[5,5]HH)(O){2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[3x5]C[5,5]2H)(C[5]C[5]O){2|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5,5]C[5])	124.8340	0.000	1	124.8340	0.000	1	124.8340	0.000	1	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(C[5]C[5]O){1|H<1>,1|O<2>,1|S<4>,2|C<3>,3|C<4>}	O(C[5]N[5,5]C[5])	125.7780	0.000	1	125.7780	0.000	1	126.0143	0.228	4	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(C[5]N[5,5]C[5])	126.6020	0.000	1	126.6020	0.000	1	126.0143	0.228	4	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	125.5060	0.000	1	125.8385	0.221	2	126.0143	0.228	4	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]N[5]CH)(O){1|H<1>,2|C<3>,2|C<4>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(C[5]N[5,5]C[5])	126.1710	0.000	1	125.8385	0.221	2	126.0143	0.228	4	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,4|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	124.2075	0.213	2	124.1120	0.050	3	124.1120	0.050	3	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	3:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	N[5,5]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){2|H<1>,4|C<4>}	N[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	123.9210	0.000	1	124.1120	0.050	3	124.1120	0.050	3	125.1534	1.015	8	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5,6]-4:O-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5,6]C[5,6]C[6]H)(O)	N[5,5](C[5,5]C[5,6]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O)	O(C[5]C[5,6]N[5,5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5,6]C[5,6]C[6]H)(O){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]O){2|C<4>,4|C<3>,4|H<1>}	O(C[5]C[5,6]N[5,5])	125.0240	0.000	1	125.0240	0.000	1	125.0240	0.000	1	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|F<1>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	126.7350	0.000	1	125.8995	1.396	2	125.8995	1.396	2	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O)	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5,6a])(C[5]N[5,6]CH)(O){1|C<4>,1|H<1>,3|C<3>}	N[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5,5]C[5])	125.0640	0.000	1	125.8995	1.396	2	125.8995	1.396	2	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(O){1|N<3>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]O){4|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	124.5680	0.000	1	124.5680	0.000	1	124.5680	0.000	1	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:N[5,5,6]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5,6]C[5,5])(C[5]C[5,6]HH)(O)	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5,6]C[5,6]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5,6]C[5,5])(C[5]C[5,6]HH)(O){1|C<3>,2|H<1>,3|C<4>}	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5,6]C[5,6]2)(C[5]C[5]O){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	124.1330	0.000	1	124.1330	0.000	1	124.1330	0.000	1	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(O){3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,8|H<1>}	O(C[5]N[5,5]C[5])	124.6370	0.000	1	124.6370	0.000	1	124.3230	0.197	2	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,6a]C[5]N[5])(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]N[5,5])(C[5]C[5]HH)(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]N[5])(N[5,5]C[5]2)(C[5]C[5]O){1|N<3>,1|O<1>,4|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	124.0090	0.000	1	124.0090	0.000	1	124.3230	0.197	2	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	124.5390	0.000	1	124.5390	0.000	1	125.3060	1.177	2	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:3:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,4|C<4>}	N[5,5](C[5]C[6a]C[5]C)(N[5,5]C[5]2)(C[5]C[5]O){1|C<4>,3|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	126.0730	0.000	1	126.0730	0.000	1	125.3060	1.177	2	124.9758	0.803	9	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]BrC)(O)	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]BrC)(O){2|C<4>,2|O<2>,3|H<1>}	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O){1|Br<1>,1|O<2>,2|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	125.6917	0.167	3	125.6917	0.028	3	125.5329	0.628	9	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CH)(O)	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CH)(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	O(C[5]N[5,5]C[5])	126.0570	0.000	1	126.0570	0.000	1	125.5329	0.628	9	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CO)(O)	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CO)(O){3|O<2>,4|C<4>}	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O){2|H<1>,3|C<4>,3|O<2>}	O(C[5]N[5,5]C[5])	127.0860	0.000	1	127.0860	0.000	1	125.5329	0.628	9	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CO)(O)	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]CO)(O){2|C<4>,2|O<2>,3|H<1>}	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|O<2>,4|H<1>}	O(C[5]N[5,5]C[5])	124.6550	0.000	2	124.6550	0.000	2	125.5329	0.628	9	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(O)	N[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]O){1|C<3>,2|C<4>,6|H<1>}	O(C[5]N[5,5]C[5])	124.7180	0.000	1	124.7180	0.000	1	125.5329	0.628	9	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]HH)(O)	N[5,5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5,5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]HH)(O){2|H<1>,3|C<4>}	N[5,5](C[3x5]C[3x5]C[5]O[5])(C[5]C[5,5]HH)(C[5]C[5]O){1|C<4>,1|S<4>,2|O<2>,5|H<1>}	O(C[5]N[5,5]C[5])	125.5500	0.000	1	125.5500	0.000	1	125.5329	0.628	9	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6,6]C[5])(C[5]C[5,3x6]HH)(O)	N[5,5](C[5,5,6,6]C[5,5,6,6]C[5,3x6]H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6,6]C[5])(C[5]C[5,3x6]HH)(O){3|H<1>,4|C<4>}	N[5,5](C[5,5,6,6]C[5,5,6,6]C[5,3x6]H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,3|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	125.1410	0.000	1	125.1410	0.000	1	125.1410	0.000	1	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,5,6]HH)(O)	N[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,5,6]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5]C[5]HH)(C[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.7840	0.000	1	125.7840	0.000	1	125.6710	0.026	2	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]C[6a]H)(O)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5,6]C[6a]H)(O){3|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	O(C[5]N[5,5]C[5])	125.5580	0.000	1	125.5580	0.000	1	125.6710	0.026	2	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<4>}	O(C[5]N[5,5]C[5])	124.2390	0.762	4	124.2390	0.580	4	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){4|C<3>,4|H<1>}	O(C[5]N[5,5]C[5])	126.3170	0.000	1	126.3170	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CO)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CO)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,1|C<4>,2|O<2>,4|H<1>}	O(C[5]N[5,5]C[5])	127.1060	0.000	1	127.1060	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]Cl2)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]Cl2)(O){3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){2|Cl<1>,1|C<4>,5|H<1>}	O(C[5]N[5,5]C[5])	128.5050	0.000	2	128.5050	0.000	2	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]O){2|O<2>,6|H<1>}	O(C[5]N[5,5]C[5])	126.3720	0.000	1	126.3720	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<1>,1|O<2>,4|C<4>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]O){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	126.0860	0.000	1	126.0860	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|H<1>,2|O<2>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|C<4>,3|H<1>}	O(C[5]N[5,5]C[5])	124.5480	0.020	2	124.9832	0.255	4	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5,5]C[5])	125.3590	0.000	1	124.9832	0.255	4	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.4780	0.000	1	124.9832	0.255	4	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|O<2>,1|S<2>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<2>,5|H<1>}	O(C[5]N[5,5]C[5])	124.9193	0.969	3	124.6352	0.949	4	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|C<3>,2|O<1>,5|H<1>}	O(C[5]N[5,5]C[5])	123.7830	0.000	1	124.6352	0.949	4	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O){1|N<3>,7|H<1>}	O(C[5]N[5,5]C[5])	125.7130	0.000	1	125.7130	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){1|C<3>,7|H<1>}	O(C[5]N[5,5]C[5])	126.0655	0.149	2	126.0655	0.022	2	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[6a]C[5]H)(C[5]C[5]O){2|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	124.4880	0.000	1	124.4880	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]C[5]H)(C[5]C[5]O){1|N<2>,3|C<3>,6|H<1>}	O(C[5]N[5,5]C[5])	125.4080	0.950	2	125.4080	0.903	2	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(O){1|C<3>,1|I<1>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O){1|I<1>,1|N<3>,6|H<1>}	O(C[5]N[5,5]C[5])	125.5150	2.759	2	125.5150	7.613	2	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(O)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(O){1|O<2>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(C[5]C[5]O){3|O<2>,5|H<1>}	O(C[5]N[5,5]C[5])	125.5090	0.000	1	125.5090	0.000	1	125.4818	1.863	27	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5,5]-4:S[5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]HH)(O)	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]S[5])(C[5]C[5]HH)(O){1|H<1>,2|O<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[6a]C[5])(S[5]C[5,6a]OO)(C[5]C[5]O){3|H<1>,5|C<3>}	O(C[5]N[5,5]C[5])	123.7830	0.000	1	123.7830	0.000	1	123.7830	0.000	1	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[6a]O[5]C)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	N[5,5](C[5]C[6a]O[5]C)(C[5,5]C[5]2H)(C[5]C[5]O){1|C<4>,2|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	127.2390	0.000	1	127.2390	0.000	1	126.1275	2.471	2	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HS)(O)	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HS)(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,5](C[5]C[6a]O[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|S<2>,2|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	125.0160	0.000	1	125.0160	0.000	1	126.1275	2.471	2	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	3:4:1:	4:4:3:	3:	N[5,5]-3:C[5]-4:O-1:	C[5]-4:N[5,5]-4:C[5]-3:	C[5]-3:	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2H)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2H)(C[5]C[5]O){3|C<3>,5|H<1>}	O(C[5]N[5,5]C[5])	123.9310	0.000	1	123.9310	0.000	1	123.9310	0.000	1	125.4478	1.482	43	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	4:3:1:	3:3:4:	3:	C[5,5,6]-4:N[5,5]-3:O-1:	N[5,5]-3:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5,5]N[5,5]C[5])(O)	N[5,5](N[5,5]C[5,5,6]C[5,5])(C[5]C[5,5,6]O)(C[5]C[5,5]HH)	O(C[5]C[5,5,6]N[5,5])	C[5](C[5,5,6]C[5,5,6]2H)(N[5,5]N[5,5]C[5])(O){4|H<1>,5|C<4>}	N[5,5](N[5,5]C[5,5,6]C[5,5])(C[5]C[5,5,6]O)(C[5]C[5,5]HH){4|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5,5])	124.5720	0.000	1	124.5720	0.000	1	124.5720	0.000	1	124.5720	0.000	1	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	4:3:1:	4:3:3:	3:	C[5,5]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,5]C[5,5]C[6a]C[5])(N[5,5]C[5,6a]C[5,5])(O)	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)	O(C[5]C[5,5]N[5,5])	C[5](C[5,5]C[5,5]C[6a]C[5])(N[5,5]C[5,6a]C[5,5])(O){1|N<2>,2|C<4>,2|H<1>,5|C<3>}	N[5,5](C[5,5]C[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O){1|C<4>,1|H<1>,1|N<2>,2|F<1>,5|C<3>}	O(C[5]C[5,5]N[5,5])	125.2925	0.151	2	125.2925	0.023	2	125.2925	0.023	2	125.2925	0.023	2	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,5,6]O)(C[5]C[5]CH)	O(C[5]C[5,5,6]N[5,5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5,5]C[5,5]C[5])(O){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	N[5,5](C[5,5]C[3x5,6]C[5]H)(C[5]C[5,5,6]O)(C[5]C[5]CH){1|O<2>,2|C<4>,5|H<1>}	O(C[5]C[5,5,6]N[5,5])	126.3440	0.000	1	126.3440	0.000	1	126.3440	0.000	1	125.0625	0.745	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6]C[5,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	O(C[5]C[5,6]N[5,5])	C[5](C[5,6]C[5,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5,5])	124.8030	0.000	1	124.8030	0.000	1	124.6353	0.022	3	125.0625	0.745	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	4:3:1:	4:3:4:	3:	C[5,6]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-3:	C[5](C[5,6]C[6,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	O(C[5]C[5,6]N[5,5])	C[5](C[5,6]C[6,6]C[5]C[6])(N[5,5]C[5,5]C[5])(O){1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5,5])	124.5515	0.049	2	124.5515	0.002	2	124.6353	0.022	3	125.0625	0.745	4	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,5]	O	4:3:1:	4:4:3:	3:	C[5]-4:N[5,5]-3:O-1:	C[5,5]-4:C[5,5]-4:C[5]-3:	C[5]-3:	C[5](C[5]C[5a]C[5]C)(N[5,5]C[5,5]2)(O)	N[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O)	O(C[5]N[5,5]C[5])	C[5](C[5]C[5a]C[5]C)(N[5,5]C[5,5]2)(O){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]H)(C[5,5]C[5]O[5]C)(C[5]C[5]O){2|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5,5]C[5])	124.7300	0.000	1	124.7300	0.000	1	124.7300	0.000	1	124.7300	0.000	1	125.5538	1.949	133	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5,6a]-3:O-1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,6,6]C[3x6])(C[5,6a]C[5,6a]C[6a])(O)	N[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[3,6,6]C[6,6]H)(C[5]C[5,6a]O)	O(C[5]N[5,6,6]C[5,6a])	C[5](N[5,6,6]C[5,6,6]C[3x6])(C[5,6a]C[5,6a]C[6a])(O){2|C<3>,2|H<1>,4|C<4>}	N[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[3,6,6]C[6,6]H)(C[5]C[5,6a]O){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	O(C[5]N[5,6,6]C[5,6a])	124.8500	0.000	1	124.8500	0.000	1	124.5350	0.198	2	124.5350	0.198	2	125.0700	0.958	3	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6,6]	O	3:3:1:	4:4:3:	3:	N[5,6,6]-3:C[5,6a]-3:O-1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,6,6]C[3x6])(C[5,6a]C[5,6a]C[6a])(O)	N[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]2H)(C[5]C[5,6a]O)	O(C[5]N[5,6,6]C[5,6a])	C[5](N[5,6,6]C[5,6,6]C[3x6])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,3|C<3>,3|C<4>}	N[5,6,6](C[5,6,6]C[5,6a]C[3x6]C)(C[3x6]C[6,6]2H)(C[5]C[5,6a]O){1|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5,6,6]C[5,6a])	124.2200	0.000	1	124.2200	0.000	1	124.5350	0.198	2	124.5350	0.198	2	125.0700	0.958	3	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6,6]	O	3:4:1:	4:2:3:	3:	N[5,6,6]-3:C[5]-4:O-1:	C[5,3x6]-4:O[6,6]-2:C[5]-3:	C[5]-3:	C[5](N[5,6,6]C[5,3x6]O[6,6])(C[5]C[5]HH)(O)	N[5,6,6](C[5,3x6]C[6,6,6a]2C[5])(O[6,6]C[3x6])(C[5]C[5]O)	O(C[5]N[5,6,6]C[5])	C[5](N[5,6,6]C[5,3x6]O[6,6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,6,6](C[5,3x6]C[6,6,6a]2C[5])(O[6,6]C[3x6])(C[5]C[5]O){1|C<4>,4|C<3>,4|H<1>}	O(C[5]N[5,6,6]C[5])	126.1400	0.000	1	126.1400	0.000	1	126.1400	0.000	1	126.1400	0.000	1	125.0700	0.958	3	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6,6]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]O[5]O)(C[6]C[6]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6,6]C[6])(O[5]C[5])(O){1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[5]O[5]O)(C[6]C[6]O){1|C<3>,2|C<4>,7|H<1>}	O(C[5]N[5,6]O[5])	128.3490	0.000	1	128.3490	0.000	1	128.3490	0.000	1	128.3385	0.000	2	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:3:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6,6a])(O[5]C[5,6])(O)	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6,6]C[6,6a])(O[5]C[5,6])(O){1|C<4>,1|H<1>,4|C<3>}	N[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]O[5]O){1|C<4>,1|H<1>,5|C<3>}	O(C[5]N[5,6]O[5])	128.3280	0.000	1	128.3280	0.000	1	128.3280	0.000	1	128.3385	0.000	2	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]2)(O[5]C[5])(O)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5,6]C[5]H)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]2)(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5,6]C[5]H)(C[5]O[5]O){4|C<3>,5|H<1>}	O(C[5]N[5,6]O[5])	127.7110	0.000	2	127.7110	0.000	2	127.7110	0.000	2	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[3,6]C[5]H)(C[6]C[6]CH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[3,6]C[5]H)(C[6]C[6]CH)(C[5]O[5]O){1|C<4>,1|O<2>,5|H<1>}	O(C[5]N[5,6]O[5])	126.7930	0.000	1	126.7930	0.000	1	127.2493	0.241	6	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(C[5]O[5]O){1|C<4>,1|O<2>,5|H<1>}	O(C[5]N[5,6]O[5])	127.0010	0.000	1	127.0010	0.000	1	127.2493	0.241	6	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O){1|C<4>,2|O<2>,4|H<1>}	O(C[5]N[5,6]O[5])	127.3140	0.000	1	127.3140	0.000	1	127.2493	0.241	6	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HN)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|N<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HN)(C[5]O[5]O){1|C<4>,2|O<2>,4|H<1>}	O(C[5]N[5,6]O[5])	127.7530	0.000	1	127.7530	0.000	1	127.2493	0.241	6	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<3>,1|C<4>,5|H<1>}	N[5,6](C[5,6]C[6,6]C[5]H)(C[6]C[6]HH)(C[5]O[5]O){1|C<3>,1|C<4>,4|H<1>}	O(C[5]N[5,6]O[5])	127.8950	0.000	1	127.8950	0.000	1	127.2493	0.241	6	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:2:1:	4:4:3:	3:	N[5,6]-3:O[5]-2:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O)	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6,6a]HH)(C[5]O[5]O)	O(C[5]N[5,6]O[5])	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[6a]C[5]C[6])(C[6]C[6,6a]HH)(C[5]O[5]O){1|S<4>,3|H<1>,4|C<3>}	O(C[5]N[5,6]O[5])	126.7400	0.000	1	126.7400	0.000	1	127.2493	0.241	6	127.3648	0.218	8	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	3:4:3:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-3:C[6]-4:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6,6a]CH)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){2|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[6])(C[6]C[6,6a]CH)(C[5]C[5,6a]O){1|C<4>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.3270	0.000	1	124.3270	0.000	1	124.3270	0.000	1	124.3270	0.000	1	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[4,5,6,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[4,5,6,6]C[6,6a])(C[5]N[4,5]O)(O)	N[5,6](C[4,5,6,6]C[4,6]C[6,6]N[4,5])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[4,5,6,6]C[6,6a])(C[5]N[4,5]O)(O){2|C<3>,3|C<4>}	N[5,6](C[4,5,6,6]C[4,6]C[6,6]N[4,5])(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){1|O<1>,3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	126.5600	0.000	1	126.5600	0.000	1	126.5600	0.000	1	126.2680	0.171	2	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N[6]-3:	C[5]-3:	C[5](N[5,6]C[5,6]N[6])(N[5]C[6a]C[5])(O)	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]N[6])(N[5]C[6a]C[5])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(C[5]N[5,6]N[5])	125.9760	0.000	1	125.9760	0.000	1	125.9760	0.000	1	126.2680	0.171	2	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[5a,6]C[5a])(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[5a,6]C[5a])(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,2|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5,6])	124.9900	0.000	1	124.9900	0.000	1	125.2512	0.158	4	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5,6])	124.9600	0.000	1	124.9600	0.000	1	125.2512	0.158	4	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]O)(C[6]C[6]CH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6a]C[6]C)(C[5]C[5,6a]O)(C[6]C[6]CH){1|C<3>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	O(C[5]C[5,6a]N[5,6])	125.2370	0.000	1	125.2370	0.000	1	125.2512	0.158	4	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,6a]O[6]C)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5]C[5,6a]N[5,6])	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(O){1|Cl<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5,6a]O[6]C)(C[5]C[5,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5,6a]N[5,6])	125.8180	0.000	1	125.8180	0.000	1	125.2512	0.158	4	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])2(O)	N[5,6](C[5,5,6,6]C[5,5,6,6]N[5,6]C[6])(C[5]N[5,6]O)(C[6]O[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6,6]C[6])2(O){2|C<4>,2|N<3>,2|O<2>,4|H<1>}	N[5,6](C[5,5,6,6]C[5,5,6,6]N[5,6]C[6])(C[5]N[5,6]O)(C[6]O[6]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(C[5]N[5,6]2)	126.0367	0.513	4	126.0367	0.263	4	126.0367	0.263	4	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,4|H<1>,4|N<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	O(C[5]N[5,6]2)	125.8393	0.330	9	125.8855	0.090	13	125.9477	0.157	28	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,4|H<1>,4|N<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<4>,3|C<3>}	O(C[5]N[5,6]2)	125.9895	0.217	4	125.8855	0.090	13	125.9477	0.157	28	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,4|H<1>,4|N<3>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,3|C<4>,4|C<3>}	O(C[5]N[5,6]2)	125.9234	0.368	8	125.9234	0.136	8	125.9477	0.157	28	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){2|C<3>,2|N<3>,2|O<2>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5]N[5,6]O)(C[6]O[6]HH){1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5,6]2)	126.0440	0.800	4	126.0440	0.639	4	125.9477	0.157	28	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5,6]-3:O-1:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])2(O)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH)	O(C[5]N[5,6]2)	C[5](N[5,6]C[5,5,6]C[6])2(O){4|N<3>,6|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]H)(C[5]N[5,6]O)(C[6]N[6]HH){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	O(C[5]N[5,6]2)	126.1540	0.209	3	126.1540	0.044	3	125.9477	0.157	28	125.8803	0.209	36	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]H)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){2|C<3>,3|H<1>,4|C<4>}	O(C[5]N[5,6]C[5])	123.2000	1.331	2	123.3723	0.975	3	123.3723	0.975	3	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]H)(O)	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6,6]C[6])(C[5]C[5,5]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	N[5,6](C[5,5,6,6]C[5,5]C[6,6]N[5,6])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	O(C[5]N[5,6]C[5])	123.7170	0.000	1	123.3723	0.975	3	123.3723	0.975	3	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:C[5]-3:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]Br)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]Br)(O){2|H<1>,4|C<3>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]O){1|Br<1>,1|H<1>,5|C<3>}	O(C[5]N[5,6]C[5])	125.2930	0.000	1	125.2930	0.000	1	125.2930	0.000	1	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){1|O<2>,2|C<3>,2|H<1>,2|N<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	126.0743	0.351	3	126.0743	0.123	3	125.3623	0.646	7	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O){2|C<3>,2|H<1>,3|N<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	124.5540	0.331	2	124.5540	0.110	2	125.3623	0.646	7	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]H)(O){2|C<3>,2|H<1>,3|N<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C[6a])(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5,6]N[5])	125.1025	0.747	2	125.1025	0.559	2	125.3623	0.646	7	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:3:1:	4:4:3:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5,6](C[5,6]C[5]S[6]H)(C[6]C[6,6a]HH)(C[5]N[5]O)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]S[6]H)(C[6]C[6,6a]HH)(C[5]N[5]O){2|C<3>,3|C<4>}	O(C[5]N[5,6]N[5])	124.1580	0.000	1	124.1580	0.000	1	124.1580	0.000	1	124.7587	1.344	12	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]C)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]C){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	O(C[5]N[5,6]C[5])	124.3500	0.000	1	124.4155	0.009	2	124.1500	0.216	3	124.1500	0.216	3	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]C)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,2|C<3>,2|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]C){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(C[5]N[5,6]C[5])	124.4810	0.000	1	124.4155	0.009	2	124.1500	0.216	3	124.1500	0.216	3	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	3:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	N[5,6]-3:C[5]-3:C[6]-3:	C[5]-3:	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H)	O(C[5]N[5,6]C[5])	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,2|C<4>,2|H<1>}	N[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]C[6]H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(C[5]N[5,6]C[5])	123.6190	0.000	1	123.6190	0.000	1	124.1500	0.216	3	124.1500	0.216	3	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	3:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]O[6]C)(C[5]C[5]O){1|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5])	124.9810	0.000	1	124.9810	0.000	1	124.9810	0.000	1	124.9810	0.000	1	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	4:3:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,5,6]-4:C[6,6a]-3:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5,5]HH)(O)	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,5,6]C[6,6a])(C[5]C[5,5]HH)(O){1|N<3>,2|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(C[5]C[5]O){4|H<1>,5|C<3>}	O(C[5]N[5,6]C[5])	124.1980	0.000	1	124.1980	0.000	1	124.1980	0.000	1	124.1980	0.000	1	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,3x6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,3x6]C[6])(C[5]C[5,3x6]HH)(O)	N[5,6](C[5,3x6]C[5,3x6]C[6,6]2)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,3x6]C[6])(C[5]C[5,3x6]HH)(O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5,6](C[5,3x6]C[5,3x6]C[6,6]2)(C[6]C[6]HH)(C[5]C[5]O){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	124.9065	0.048	6	124.9065	0.002	6	124.9065	0.002	6	125.1153	0.145	10	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O)	N[5,6](C[5,6,6]C[5a,6]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5,6]HH)(O){1|C<3>,3|C<4>,3|H<1>}	N[5,6](C[5,6,6]C[5a,6]C[5,6]C[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,2|C<4>,7|H<1>}	O(C[5]N[5,6]C[5])	125.1690	0.000	1	125.1690	0.000	1	125.6200	0.407	2	125.1153	0.145	10	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]CH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6,6]C[6])(C[5]C[5]HH)(O){3|H<1>,4|C<4>}	N[5,6](C[5,6,6]C[6,6]C[5]C[6])(C[6]C[6]CH)(C[5]C[5]O){3|C<4>,9|H<1>}	O(C[5]N[5,6]C[5])	126.0710	0.000	1	126.0710	0.000	1	125.6200	0.407	2	125.1153	0.145	10	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O){2|C<3>,5|H<1>}	O(C[5]N[5,6]C[5])	125.0320	0.000	1	125.0320	0.000	1	125.2370	0.084	2	125.1153	0.145	10	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	3:4:1:	4:4:3:	3:	N[5,6]-3:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O)	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5]N[5,6]C[5])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(O){1|C<4>,1|O<2>,5|H<1>}	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,6|H<1>}	O(C[5]N[5,6]C[5])	125.4420	0.000	1	125.4420	0.000	1	125.2370	0.084	2	125.1153	0.145	10	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5,6]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5,6]-3:O-1:	C[5,6]-4:C[5]-3:C[6]-3:	C[5]-3:	C[5](C[5]C[5,5]C[6a]C)(N[5,6]C[5,6]C[6])(O)	N[5,6](C[5,6]C[5,5]C[6a]O[6])(C[5]C[5]O)(C[6]C[6]O)	O(C[5]N[5,6]C[5])	C[5](C[5]C[5,5]C[6a]C)(N[5,6]C[5,6]C[6])(O){1|O<1>,1|O<2>,6|C<3>}	N[5,6](C[5,6]C[5,5]C[6a]O[6])(C[5]C[5]O)(C[6]C[6]O){8|C<3>}	O(C[5]N[5,6]C[5])	123.8440	0.000	1	123.8440	0.000	1	123.8440	0.000	1	123.8440	0.000	1	125.6867	1.221	77	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	2:3:1:	4:3:4:	3:	O[5]-2:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](O[5]C[5,5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](O[5]C[5,5])(N[5]C[5]C)(O){1|N<3>,1|O<2>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]O[5]O)(CH3){1|N<3>,1|O<2>}	O(C[5]N[5]O[5])	128.3360	0.000	1	128.3360	0.000	1	128.3360	0.000	1	128.3360	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	3:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH){1|C<3>,1|C<4>}	O(C[5]N[5]O[5])	127.2780	0.000	1	127.2780	0.000	1	127.2780	0.000	1	127.2780	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	3:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(O[5]C[5])(O)	N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5a]C[5])(O[5]C[5])(O){1|C<3>,1|N<3>,4|H<1>}	N[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]O[5]O){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	O(C[5]N[5]O[5])	127.0720	0.000	1	127.0720	0.000	1	127.0720	0.000	1	127.0720	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,3x6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,3x6]H)(O[5]C[5,6,6])(O)	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,3x6]H)(O[5]C[5,6,6])(O){4|C<4>}	N[5](C[5,3x6]C[5,6,6]C[6,6]2)(C[5]O[5]O)(H){4|C<4>,4|H<1>}	O(C[5]N[5]O[5])	128.9300	0.000	1	128.9300	0.000	1	128.9300	0.000	1	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(O[5]C[5])(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]H)(O[5]C[5])(O){2|C<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]O[5]O)(H){2|H<1>,4|C<3>}	O(C[5]N[5]O[5])	128.1420	0.000	1	128.1420	0.000	1	128.1420	0.000	1	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H){1|C<4>,1|O<2>,1|S<2>,2|H<1>}	O(C[5]N[5]O[5])	130.5960	0.000	1	129.4542	0.443	5	129.4542	0.443	5	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O){2|C<3>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H){2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	129.1845	0.373	2	129.4542	0.443	5	129.4542	0.443	5	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]H)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(H){2|C<4>,3|H<1>}	O(C[5]N[5]O[5])	129.1530	0.064	2	129.4542	0.443	5	129.4542	0.443	5	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CC)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.9810	0.000	1	128.9810	0.000	1	128.6871	0.485	8	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.5790	0.000	1	128.4900	0.562	4	128.6871	0.485	8	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){2|H<1>}	O(C[5]N[5]O[5])	128.9885	0.030	2	128.4900	0.562	4	128.6871	0.485	8	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	127.4040	0.000	1	128.4900	0.562	4	128.6871	0.485	8	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5]N[5]O[5])	128.6330	1.049	2	128.8520	0.694	3	128.6871	0.485	8	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:1:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]H)(O[5]C[5])(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(H){1|H<1>,3|C<3>}	O(C[5]N[5]O[5])	129.2900	0.000	1	128.8520	0.694	3	128.6871	0.485	8	128.9227	0.545	15	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[3x5,6]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[3x5,6]N)(O[5]C[5,5,6])(O)	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]O[5]O)(NC)	O(C[5]N[5]O[5])	C[5](N[5]C[3x5,6]N)(O[5]C[5,5,6])(O){1|H<1>,3|C<4>}	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]O[5]O)(NC){3|H<1>,5|C<4>}	O(C[5]N[5]O[5])	127.9630	0.444	3	127.9630	0.197	3	127.6655	0.212	6	127.6530	0.178	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[3x5,6]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[3x5,6]N)(O[5]C[5,5,6])(O)	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]O[5]O)(NC[6])	O(C[5]N[5]O[5])	C[5](N[5]C[3x5,6]N)(O[5]C[5,5,6])(O){1|H<1>,3|C<4>}	N[5](C[3x5,6]C[5,5,6]C[5,5]C[5,6])(C[5]O[5]O)(NC[6]){3|H<1>,5|C<4>}	O(C[5]N[5]O[5])	127.3680	0.259	3	127.3680	0.067	3	127.6655	0.212	6	127.6530	0.178	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:2:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:N-2:	C[5]-3:	C[5](N[5]C[5]N)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(NC[6])	O(C[5]N[5]O[5])	C[5](N[5]C[5]N)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(NC[6]){2|H<1>}	O(C[5]N[5]O[5])	127.5780	0.000	1	127.5780	0.000	1	127.5780	0.000	1	127.6530	0.178	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]C)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(COO){1|N<3>,2|C<3>,2|H<1>}	O(C[5]N[5]O[5])	129.2500	0.000	1	129.2500	0.000	1	129.2500	0.000	1	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]C)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]N)(O[5]C[5,5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]C){2|C<3>,3|H<1>}	O(C[5]N[5]O[5])	127.9520	0.000	1	127.9520	0.000	1	127.9520	0.000	1	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,6,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6,6]C)(O[5]C[5,3x6])(O)	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6,6]C)(O[5]C[5,3x6])(O){1|H<1>,3|C<4>}	N[5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5]O[5]O)(CCO){1|H<1>,4|C<4>}	O(C[5]N[5]O[5])	128.2760	0.000	1	128.2760	0.000	1	128.2760	0.000	1	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(O[5]C[5,5,6])(O)	N[5](C[5,6]C[5,5,6]C[6]H)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C[6a])(O[5]C[5,5,6])(O){1|H<1>,2|C<3>,3|C<4>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[6a]C[6a]2)(C[5]O[5]O){2|C<4>,3|C<3>,4|H<1>}	O(C[5]N[5]O[5])	128.3350	0.000	1	128.3350	0.000	1	128.4240	0.016	2	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5,6]C[6a])(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C[6a])(O[5]C[5,6])(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(C[5]O[5]O){2|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5]O[5])	128.5130	0.000	1	128.5130	0.000	1	128.4240	0.016	2	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C-3:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(CC[3]C[6])(C[5]O[5]O){2|H<1>}	O(C[5]N[5]O[5])	128.4830	0.000	1	128.4830	0.000	1	128.4830	0.000	1	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCH){2|H<1>}	O(C[5]N[5]O[5])	127.8073	0.350	3	127.8073	0.122	3	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(C[5]N[5]O[5])	128.0590	0.524	6	128.0590	0.274	6	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]H){1|C<3>,1|H<1>}	O(C[5]N[5]O[5])	128.7810	0.000	1	128.7810	0.000	1	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CN[6]O){2|H<1>}	O(C[5]N[5]O[5])	128.4160	0.000	1	128.4160	0.000	1	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CBrC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CBrC){2|H<1>}	O(C[5]N[5]O[5])	128.1850	0.000	1	128.1850	0.000	1	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CCO){2|H<1>}	O(C[5]N[5]O[5])	128.1990	0.000	1	128.1990	0.000	1	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]H){2|H<1>}	O(C[5]N[5]O[5])	127.6727	0.820	3	127.6727	0.673	3	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]O[5]O)(CClC){2|H<1>}	O(C[5]N[5]O[5])	127.8020	0.000	1	127.8020	0.000	1	128.0104	0.269	17	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:3:	3:	N[5]-3:S[5]-2:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5]C)(S[5]C[5])(O)	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O)	O(C[5]N[5]S[5])	C[5](N[5]C[5]C)(S[5]C[5])(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]O)(CC[6a]O){2|H<1>}	O(C[5]N[5]S[5])	126.7150	0.000	1	126.7150	0.000	1	126.7150	0.000	1	128.0709	0.352	24	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5,5]S)(O[5]C[5])(O)	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5,5]S)(O[5]C[5])(O){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5,5]C[5]2O[5])(C[5]O[5]O)(SC[6a]OO){3|C<3>,3|H<1>}	O(C[5]N[5]O[5])	128.1450	0.000	1	128.1450	0.000	1	128.1450	0.000	1	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5,6]C)(O[5]C[5,6])(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH){1|O<2>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	128.7770	0.000	1	128.7770	0.000	1	128.7770	0.000	1	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(CC[6a]HH){1|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]O[5])	127.4470	0.000	1	127.0095	0.383	2	127.6920	0.548	5	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(CC[6a]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|H<1>,3|C<4>}	N[5](C[5]C[4]C[5]C)(C[5]O[5]O)(CC[6a]HH){2|H<1>,3|C<4>}	O(C[5]N[5]O[5])	126.5720	0.000	1	127.0095	0.383	2	127.6920	0.548	5	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]2H)(C[5]O[5]O)(CC[3]HH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]O[5]O)(CC[3]HH){1|C<4>,1|O<2>,3|H<1>}	O(C[5]N[5]O[5])	128.5370	0.000	1	128.5370	0.000	1	127.6920	0.548	5	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){2|C<4>,2|O<2>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH){1|C<4>,1|O<2>}	O(C[5]N[5]O[5])	128.0710	0.000	1	128.0710	0.000	1	127.6920	0.548	5	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(CH3)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C)(O[5]C[5])(O){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(CH3){1|H<1>,3|C<3>}	O(C[5]N[5]O[5])	127.8330	0.000	1	127.8330	0.000	1	127.6920	0.548	5	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:3:4:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]S)(O[5]C[5])(O)	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO)	O(C[5]N[5]O[5])	C[5](N[5]C[5]S)(O[5]C[5])(O){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(SC[6a]OO){1|C<4>,1|H<1>}	O(C[5]N[5]O[5])	127.6520	0.000	1	127.6520	0.000	1	127.6520	0.000	1	127.8792	0.471	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3,5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O)	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[5]CH)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3,5]C[5])(O[5]C[5])(O){1|C<3>,3|C<4>,3|H<1>}	N[5](C[3,5]C[3,5]C[3]C[5])(C[5]C[5]CH)(C[5]O[5]O){1|O<1>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	128.3770	0.000	1	128.3770	0.000	1	128.3770	0.000	1	128.3403	0.342	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[3,6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[3,6]C[5])(O[5]C[5])(O)	N[5](C[3,6]C[3,6]C[3]C[6])(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[3,6]C[5])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[3,6]C[3,6]C[3]C[6])(C[5]C[6a]C[5]H)(C[5]O[5]O){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	O(C[5]N[5]O[5])	128.2780	0.000	2	128.2780	0.000	2	128.2780	0.000	2	128.3403	0.342	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]2)(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]2)(O[5]C[5])(O){1|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]2H)(C[5]O[5]O){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(C[5]N[5]O[5])	127.3600	0.000	1	127.3600	0.000	1	127.3600	0.000	1	128.3403	0.342	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]O[6]H)(C[5]O[5]O){1|Br<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]O[5])	129.0100	0.000	1	129.0100	0.000	1	129.0100	0.000	1	128.3403	0.342	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){1|C<4>,2|C<3>,4|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	O(C[5]N[5]O[5])	128.0120	0.000	1	128.5395	0.557	2	128.5395	0.557	2	128.3403	0.342	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:2:1:	4:4:3:	3:	N[5]-3:O[5]-2:O-1:	C[6]-4:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5]C[6])(O[5]C[5])(O)	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O)	O(C[5]N[5]O[5])	C[5](N[5]C[5]C[6])(O[5]C[5])(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[6]C[5,6]C[6]H)(C[5]C[6a]C[5]H)(C[5]O[5]O){1|C<4>,1|N<3>,1|O<2>,3|H<1>,4|C<3>}	O(C[5]N[5]O[5])	129.0670	0.000	1	128.5395	0.557	2	128.5395	0.557	2	128.3403	0.342	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:1:	3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]N[5]H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]N[5]H)(O){1|C<3>,1|O<1>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H){1|O<1>,3|C<3>}	O(C[5]C[5]N[5])	122.5055	1.394	2	122.5055	1.942	2	122.5055	1.942	2	122.5055	1.942	2	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:2:	3:	C[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O)	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	N[5](C[5]C[5,6]C)(C[5]C[5,6]O)(OC){1|C<4>,1|O<2>}	O(C[5]C[5,6]N[5])	123.6910	0.226	2	123.6910	0.051	2	123.6910	0.051	2	123.6910	0.051	2	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O)	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO)	O(C[5]C[5,5a]N[5])	C[5](C[5,5a]C[5,5a]C[5a])(N[5]C[5]C)(O){1|N<3>,3|C<3>}	N[5](C[5]C[5,5a]C[5a])(C[5]C[5,5a]O)(COO){1|S<2>,3|C<3>}	O(C[5]C[5,5a]N[5])	122.3950	0.000	1	122.3950	0.000	1	122.3950	0.000	1	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O)	N[5](C[5]C[5,6a]O)2(CCC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)2(CCC){2|C<3>}	O(C[5]C[5,6a]N[5])	124.0125	1.071	2	124.0125	1.148	2	124.0125	1.148	2	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(C[6a]C[6a]2){1|C<4>,5|C<3>}	O(C[5]C[5,6a]N[5])	124.9560	0.269	2	124.9560	0.072	2	124.9560	0.072	2	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[3]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O)	N[5](C[5]C[5,6a]O)2(N[3]C[3]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[3])(O){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6a]O)2(N[3]C[3]2){1|B<3>,1|C<4>,1|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5])	124.9050	0.243	2	124.9050	0.059	2	124.9050	0.059	2	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:N[5a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(O)	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(O){1|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(N[5a]C[5a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5])	125.4340	0.000	1	125.4340	0.000	1	125.4340	0.000	1	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-3:S[5]-3:C-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O)	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(CN[6]O){2|C<3>}	O(C[5]C[5,6a]N[5])	125.6140	0.000	1	125.6140	0.000	1	125.6140	0.000	1	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	C[5]-3:N[5]-3:O-1:	N[5]-3:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]C)(N[5]N[5]C)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]N[5]C)(O){1|C<3>,1|O<1>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(CHO){1|O<1>,3|C<3>}	O(C[5]C[5]N[5])	120.5230	0.000	1	120.5230	0.000	1	120.5230	0.000	1	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[5]-3:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O)	N[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(O){4|C<3>}	N[5](C[5]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|C<4>,2|N<3>,3|C<3>}	O(C[5]C[5]N[5])	127.1880	0.410	2	127.1880	0.168	2	127.1880	0.168	2	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]C[5]N)(O){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]C)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	125.1090	0.000	1	125.1090	0.000	1	125.1090	0.000	1	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:3:	3:	N[5]-3:C[5]-3:O-1:	C[6a]-3:C[5]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O)	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]N[5])(C[5]C[5]C)(O){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]C){1|O<1>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	124.5723	3.278	14	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5]P)(N[5]C[5]S)(O)	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]P)(N[5]C[5]S)(O){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]O)(SC[6a]OO){1|P<4>,3|C<3>}	O(C[5]C[5]N[5])	122.8120	0.000	1	122.8120	0.000	1	122.8120	0.000	1	124.4790	0.803	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5,6]N)(C[5]N[5,6]O)(CCHH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,6]C[6])(N[5]C[5]C)(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]N)(C[5]N[5,6]O)(CCHH){1|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	124.8510	0.000	1	124.8510	0.000	1	124.8510	0.000	1	124.4790	0.803	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5]C)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	124.1730	0.000	1	124.1730	0.000	1	124.7380	0.392	5	124.4790	0.803	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]N)(C[5]N[5]O)(CCCH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5]C[5]N)(C[5]N[5]O)(CCCH){1|C<3>,2|C<4>}	O(C[5]N[5]2)	125.2030	0.000	1	125.2030	0.000	1	124.7380	0.392	5	124.4790	0.803	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]N)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5]C[5]N)(C[5]N[5]O)(CCHH){1|C<3>,2|C<4>}	O(C[5]N[5]2)	124.3805	0.334	2	124.3805	0.112	2	124.7380	0.392	5	124.4790	0.803	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH){1|C<3>,2|C<4>}	O(C[5]N[5]2)	125.5530	0.000	1	125.5530	0.000	1	124.7380	0.392	5	124.4790	0.803	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	3:4:3:	3:	N[5]-3:N[5]-3:O-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[5a]C[5])(N[5]C[5]S)(O)	N[5](C[5a]N[5a]2)(C[5]C[5]HH)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[5a]C[5])(N[5]C[5]S)(O){1|N<2>,1|N<3>,4|H<1>}	N[5](C[5a]N[5a]2)(C[5]C[5]HH)(C[5]N[5]O){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	O(C[5]N[5]2)	126.8290	0.000	1	126.8290	0.000	1	126.8290	0.000	1	126.8290	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O)	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(O){1|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]N[5])	124.8180	0.000	1	124.8180	0.000	1	124.8180	0.000	1	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]C)(N[5]C[5]H)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.4870	0.000	1	126.4870	0.000	1	126.4870	0.000	1	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5,6]H)2(O)	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5,6]H)2(O){2|C<3>,2|N<3>}	N[5](C[5,5,6]C[5,5,6]C[6,6a]N[5])(C[5]N[5]O)(H){1|N<3>,2|H<1>,4|C<3>}	O(C[5]N[5]2)	124.8770	0.406	3	124.8770	0.165	3	124.8770	0.165	3	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	125.9891	0.576	10	125.9891	0.331	10	126.2201	0.885	11	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5,5]H)(N[5]C[5,5]N)(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5,5]H)(N[5]C[5,5]N)(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,3|N<3>}	O(C[5]N[5]2)	128.5300	0.000	1	128.5300	0.000	1	126.2201	0.885	11	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:Br-1:	C[5]-3:	C[5](N[5]C[5]Br)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br)	O(C[5]N[5]2)	C[5](N[5]C[5]Br)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(Br){1|Br<1>,1|O<1>}	O(C[5]N[5]2)	128.3900	0.000	1	128.3900	0.000	1	128.3900	0.000	1	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	O(C[5]N[5]2)	128.3280	0.000	1	127.8890	0.385	2	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<4>,1|O<1>}	O(C[5]N[5]2)	127.4500	0.000	1	127.8890	0.385	2	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HS)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|O<2>,1|S<2>,2|H<1>}	N[5](C[5]C[5]HS)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[5]N[5]2)	126.5540	0.000	1	126.4850	0.010	2	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]H)(O)	N[5](C[5]C[5]HS)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]H)(O){1|S<2>,3|H<1>}	N[5](C[5]C[5]HS)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	O(C[5]N[5]2)	126.4160	0.000	1	126.4850	0.010	2	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]N)(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]N)(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|N<2>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	127.6900	0.000	1	127.6900	0.000	1	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){1|O<1>,2|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]N[5]O)(H){1|H<1>,1|O<1>,4|C<3>}	O(C[5]N[5]2)	128.0050	0.000	1	128.0050	0.000	1	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[5]H)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[5]H)2(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(H){2|H<1>,3|C<3>}	O(C[5]N[5]2)	126.0245	1.070	2	126.0245	1.145	2	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:1:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(H)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(H){1|H<1>,2|C<3>}	O(C[5]N[5]2)	127.6120	0.000	1	127.6120	0.000	1	127.1227	0.910	9	126.4173	1.397	26	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(O){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5])	126.1970	0.419	2	126.1970	0.175	2	126.1970	0.175	2	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]H)(N[5]C[5]O)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]H)(N[5]C[5]O)(O){1|C<4>,2|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC){1|H<1>,1|O<2>}	O(C[5]C[5]N[5])	124.0160	0.000	1	124.0160	0.000	1	124.0160	0.000	1	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5,5a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5,6]O)(O)	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC)	O(C[5]N[5,5a]N[5])	C[5](N[5,5a]C[5a,6a]C[5,5a])(N[5]C[5,6]O)(O){5|C<3>}	N[5](C[5,6]C[5,5a]C[6]2)(C[5]N[5,5a]O)(OC){2|H<1>,4|C<3>}	O(C[5]N[5,5a]N[5])	127.9670	0.000	1	127.9670	0.000	1	127.9670	0.000	1	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]O)(O)	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH){1|C<4>,1|O<1>}	O(C[5]N[5]2)	127.4230	0.000	1	127.4230	0.000	1	126.6933	0.345	4	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5]O)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OC)	O(C[5]N[5]2)	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(OC){1|O<2>,2|H<1>}	O(C[5]N[5]2)	126.4110	0.000	1	126.4110	0.000	1	126.6933	0.345	4	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5]O)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH)	O(C[5]N[5]2)	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(OH){1|O<2>,2|H<1>}	O(C[5]N[5]2)	126.0670	0.000	1	126.0670	0.000	1	126.6933	0.345	4	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:2:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5]O)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(OC)	O(C[5]N[5]2)	C[5](N[5]C[5]O)2(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(OC){1|C<4>,1|H<1>,1|O<2>}	O(C[5]N[5]2)	126.8720	0.000	1	126.8720	0.000	1	126.6933	0.345	4	126.3937	1.397	8	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6]N)(O){1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6a]C[6,6a]2)(C[5]C[5,6a]O)(NCH){6|C<3>}	O(C[5]C[5,6a]N[5])	126.2340	0.000	1	126.2340	0.000	1	126.2340	0.000	1	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5])	125.4200	0.000	1	125.4200	0.000	1	125.4200	0.000	1	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	S[5]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]S[5])(O)	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]S[5])(O){1|H<1>,2|O<1>,4|C<3>}	N[5](S[5]C[5,6a]OO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|N<3>,4|C<3>}	O(C[5]C[5,6a]N[5])	124.4290	0.000	1	124.4290	0.000	1	124.4290	0.000	1	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	C[5,6a]-3:N[5]-3:O-1:	Se[5,5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5,5]C[6a])(O)	N[5](Se[5,5]C[5,6a]2N[5])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]Se[5,5]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	N[5](Se[5,5]C[5,6a]2N[5])(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]O){1|H<1>,9|C<3>}	O(C[5]C[5,6a]N[5])	126.4545	0.698	2	126.4545	0.487	2	126.4545	0.487	2	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(COO){1|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	127.1100	0.219	2	127.1100	0.048	2	127.1100	0.048	2	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:N-3:	C[5]-3:	C[5](N[5]C[5,6]H)(N[5]C[5,6]N)(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(NOO)	O(C[5]N[5]2)	C[5](N[5]C[5,6]H)(N[5]C[5,6]N)(O){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(NOO){1|C<4>,2|H<1>,2|N<3>}	O(C[5]N[5]2)	125.9250	0.000	1	125.9250	0.000	1	125.9250	0.000	1	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:3:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(O){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]N[5]O){1|Cl<1>,1|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5]2)	125.8730	0.000	1	125.8730	0.000	1	125.8730	0.000	1	126.1122	0.773	9	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5,6a]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]N[5])	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5,6a]N[5])	125.0130	0.000	1	125.0130	0.000	1	125.0130	0.000	1	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]C)(N[5]C[5,6]S)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	124.7630	0.000	1	124.7630	0.000	1	124.7630	0.000	1	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	C[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(O){2|H<1>,3|C<3>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(SC[6a]OO){2|C<3>}	O(C[5]C[5]N[5])	125.7310	0.000	1	125.7310	0.000	1	125.7310	0.000	1	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[3x5]C[5]H)(C[5]N[5,5]O)(CC[6a]HH)	O(C[5]N[5,5]N[5])	C[5](N[5,5]C[5,6a]C[3x5])(N[5]C[5,5]C)(O){1|H<1>,2|C<4>,3|C<3>}	N[5](C[5,5]C[3x5]C[5]H)(C[5]N[5,5]O)(CC[6a]HH){1|H<1>,2|C<3>,3|C<4>}	O(C[5]N[5,5]N[5])	127.2990	0.000	1	127.2990	0.000	1	127.2990	0.000	1	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,5,6,6]C[6])(N[5]C[5,5,6]C)(O)	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6,6]C[6])(N[5]C[5,5,6]C)(O){1|O<2>,2|C<4>,2|H<1>,2|N<3>}	N[5](C[5,5,6]C[5,5,6,6]C[6]N[5])(C[5]N[5,6]O)(CC[6a]HH){1|C<3>,1|N<3>,2|H<1>,4|C<4>}	O(C[5]N[5,6]N[5])	126.1780	0.000	1	126.1780	0.000	1	126.1780	0.000	1	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5,6]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	O(C[5]N[5,6]N[5])	C[5](N[5,6]C[5,5,6]C[6])(N[5]C[5,5]C)(O){1|O<2>,2|C<3>,2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5,6]N[5])	125.7820	0.290	2	125.7820	0.084	2	125.7820	0.084	2	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	124.3650	0.477	2	124.3650	0.227	2	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	124.1710	0.000	1	124.1710	0.000	1	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	124.7000	0.000	1	124.7000	0.000	1	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]N[5]2)	125.3540	0.705	5	125.3540	0.497	5	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]O)(CC3){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	O(C[5]N[5]2)	125.1390	0.000	1	125.1390	0.000	1	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CH3){1|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	126.2270	0.000	1	125.7195	0.515	2	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]O)(CH3){2|C<3>,2|C<4>,2|H<1>}	O(C[5]N[5]2)	125.2120	0.000	1	125.7195	0.515	2	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<4>,4|C<3>}	O(C[5]N[5]2)	125.8945	0.487	2	125.8945	0.237	2	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|C<3>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	O(C[5]N[5]2)	125.6160	0.423	11	125.6160	0.179	11	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.6920	0.332	2	125.6920	0.110	2	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.9935	0.575	2	125.9935	0.330	2	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)2(O)	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	O(C[5]N[5]2)	125.6638	1.121	63	125.6638	1.257	63	125.5946	0.993	92	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CC[6a]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CC[6a]HH){1|C<3>,2|C<4>,3|H<1>}	O(C[5]N[5]2)	126.0643	0.369	3	126.0643	0.136	3	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CN[5]HH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CN[5]HH){3|C<4>,3|H<1>}	O(C[5]N[5]2)	125.8245	0.389	17	125.8245	0.151	17	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,4|C<3>}	O(C[5]N[5]2)	125.7125	0.069	2	125.7125	0.005	2	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]N[5]2)	125.0850	0.000	1	125.9627	0.821	3	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	125.9080	0.000	1	125.9627	0.821	3	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	126.8950	0.000	1	125.9627	0.821	3	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]N[5]2)	126.1450	0.000	1	126.0000	0.042	2	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)2(O)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)2(O){1|N<2>,1|N<3>,2|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	O(C[5]N[5]2)	125.8550	0.000	1	126.0000	0.042	2	125.8712	0.178	27	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,5]HH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5,5]C)(N[5]C[5]C)(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]N[5]O)(CC3){1|C<3>,2|C<4>}	O(C[5]N[5]2)	125.6270	0.000	1	125.6270	0.000	1	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O)	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5,6]C)(N[5]C[5]C)(O){1|C<4>,3|C<3>}	N[5](C[5]C[5,6]C[6a]C)(C[5]N[5]O)(CH3){1|C<4>,4|C<3>}	O(C[5]N[5]2)	125.8110	0.000	1	125.8110	0.000	1	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|H<1>,2|C<4>}	O(C[5]N[5]2)	126.0210	0.000	1	126.4090	0.301	2	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>}	O(C[5]N[5]2)	126.7970	0.000	1	126.4090	0.301	2	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|H<1>,2|C<3>}	O(C[5]N[5]2)	126.3880	1.011	3	126.3880	1.021	3	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(CH3){1|C<4>,2|H<1>}	O(C[5]N[5]2)	126.4080	0.000	1	126.4080	0.000	1	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,2|C<3>}	O(C[5]N[5]2)	127.5090	0.000	1	127.0925	0.347	2	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	126.6760	0.000	1	127.0925	0.347	2	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC3){1|C<4>,1|O<1>,2|C<3>}	O(C[5]N[5]2)	127.0425	0.346	2	127.0425	0.120	2	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C)2(O)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C)2(O){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,3|C<3>}	O(C[5]N[5]2)	126.0110	0.932	2	126.0110	0.869	2	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3)	O(C[5]N[5]2)	C[5](N[5]C[5]C[6])(N[5]C[5]C)(O){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2)	125.4570	0.000	1	125.4570	0.000	1	126.3718	0.542	15	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]C)(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[5]C)(N[5]C[5]S)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<4>,2|H<1>}	O(C[5]N[5]2)	124.7910	0.000	1	124.7910	0.000	1	124.8652	0.203	5	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[5]H)(N[5]C[5]S)(O)	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[5]H)(N[5]C[5]S)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	O(C[5]N[5]2)	125.0295	0.849	2	125.0295	0.721	2	124.8652	0.203	5	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:3:1:	4:3:4:	3:	N[5]-3:N[5]-3:O-1:	C[5]-4:C[5]-3:S-4:	C[5]-3:	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O)	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)	O(C[5]N[5]2)	C[5](N[5]C[6a]C[5])(N[5]C[5]S)(O){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO){1|C<3>,2|H<1>}	O(C[5]N[5]2)	124.7380	0.000	2	124.7380	0.000	2	124.8652	0.203	5	125.7101	0.825	146	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:4:1:	3:3:3:	3:	N[5]-3:C[5,5]-4:O-1:	C[5]-3:C[6a]-3:N[5]-3:	C[5]-3:	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O)	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]C)	O(C[5]C[5,5]N[5])	C[5](N[5]C[6a]N[5])(C[5,5]C[5]3)(O){1|C<4>,7|C<3>}	N[5](C[5]C[5,5]O)(C[6a]C[6a]2)(N[5]C[5]C){2|H<1>,5|C<3>}	O(C[5]C[5,5]N[5])	125.4130	0.000	1	125.4130	0.000	1	125.4130	0.000	1	125.4130	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:4:1:	3:4:3:	3:	N[5]-3:C[5]-4:O-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O)	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O)	O(C[5]C[5]N[5])	C[5](N[5]C[6a]C[5])(C[5]N[5]CC)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]N[5]HH)(C[5]C[5]O){1|H<1>,3|C<3>,3|C<4>}	O(C[5]C[5]N[5])	126.4960	0.000	1	126.4960	0.000	1	126.4960	0.000	1	126.4960	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	3:4:1:	4:3:2:	3:	N[5]-3:C[5]-4:O-1:	C[5,5]-4:C[5]-3:O-2:	C[5]-3:	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](N[5]C[5,5]O)(C[5]O[5]CC)(O){1|C<3>,1|N<3>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]O)(OC){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.5610	0.000	1	126.5610	0.000	1	126.5610	0.000	1	126.5610	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5,5]N[5])(N[5]C[5,6a]H)(O){1|H<1>,3|C<3>,3|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5])	125.7710	0.000	1	125.7710	0.000	1	125.7710	0.000	1	125.7950	0.042	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5,6,6]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5,6,6]C[5,5,6,6]C[5,6,6]C[5,6a])(N[5]C[5,6a]H)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(H)	O(C[5]C[5,6,6]N[5])	C[5](C[5,6,6]C[5,5,6,6]C[5,6,6]C[5,6a])(N[5]C[5,6a]H)(O){2|C<4>,2|O<2>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6,6]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6,6]N[5])	125.9720	0.000	1	125.9720	0.000	1	125.9720	0.000	1	125.7950	0.042	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5,6]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]N[5,6]H)(O)	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]N[5,6]H)(O){1|H<1>,2|C<4>}	N[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(H){1|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	125.5150	0.000	1	125.5150	0.000	1	125.5150	0.000	1	125.7950	0.042	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:1:	3:	C[5]-4:N[5]-3:O-1:	N[5]-3:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]H)(O)	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]H)(O){1|H<1>,2|C<3>}	N[5](N[5]C[6a]C[5])(C[5]C[5]O)(H){3|C<3>,3|H<1>}	O(C[5]C[5]N[5])	125.9220	0.000	1	125.9220	0.000	1	125.9220	0.000	1	125.7950	0.042	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5,6a]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6a]C[6]C)(N[5]C[5,6a]O)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(OC){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5]N[5])	123.8450	0.000	1	123.8450	0.000	1	123.8450	0.000	1	124.1794	0.329	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|H<1>,1|N<2>,1|O<1>}	N[5](C[5]C[5]O)2(OS){1|N<2>,3|H<1>}	O(C[5]C[5]N[5])	124.5790	0.000	1	124.0300	0.145	5	124.2352	0.369	6	124.1794	0.329	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OS){4|H<1>}	O(C[5]C[5]N[5])	123.8928	0.261	4	124.0300	0.145	5	124.2352	0.369	6	124.1794	0.329	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]HN)(N[5]C[5]O)(O)	N[5](C[5]C[5]O)2(OS)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HN)(N[5]C[5]O)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]O)2(OS){1|N<2>,3|H<1>}	O(C[5]C[5]N[5])	125.2610	0.000	1	125.2610	0.000	1	124.2352	0.369	6	124.1794	0.329	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	O(C[5]C[4,5]N[5])	124.1550	0.000	1	123.7110	0.139	6	123.6493	0.148	12	123.7469	0.260	13	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]C)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	123.6222	0.338	5	123.7110	0.139	6	123.6493	0.148	12	123.7469	0.260	13	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	123.2645	0.098	2	123.5877	0.178	6	123.6493	0.148	12	123.7469	0.260	13	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,2|C<3>,5|C<4>}	O(C[5]C[4,5]N[5])	123.1050	0.000	1	123.5877	0.178	6	123.6493	0.148	12	123.7469	0.260	13	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[4,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O)	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2)	O(C[5]C[4,5]N[5])	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[6a]C[5])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[4,5]O)2(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5]C[4,5]N[5])	123.9640	0.087	3	123.5877	0.178	6	123.6493	0.148	12	123.7469	0.260	13	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]H)(CCO){1|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.9180	0.000	1	124.9180	0.000	1	124.9180	0.000	1	123.7469	0.260	13	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[3,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O)	N[5](C[5]C[6a]N[5])(C[5]C[3,5]O)(CCCH)	O(C[5]C[3,5]N[5])	C[5](C[3,5]C[3]2N[5])(N[5]C[5]C)(O){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]N[5])(C[5]C[3,5]O)(CCCH){2|C<3>,2|C<4>}	O(C[5]C[3,5]N[5])	125.0830	0.000	1	125.0830	0.000	1	125.0830	0.000	1	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O)	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[5]C[5,5]N[5])	126.7830	0.000	1	126.7830	0.000	1	126.7830	0.000	1	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]N[5]C)(O)	N[5](C[5]C[5,5]O)(N[5]C[5]C)(CCHH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]N[5]C)(O){1|O<1>,3|C<4>,4|H<1>}	N[5](C[5]C[5,5]O)(N[5]C[5]C)(CCHH){1|O<1>,2|C<4>}	O(C[5]C[5,5]N[5])	124.1000	0.000	1	124.1000	0.000	1	123.7405	0.258	2	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]N[5]C)(O)	N[5](C[5]C[5,5]O)(N[5]C[5]C)(CC[6a]HH)	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]N[5]C)(O){1|O<1>,3|C<4>,4|H<1>}	N[5](C[5]C[5,5]O)(N[5]C[5]C)(CC[6a]HH){1|O<1>,2|C<4>}	O(C[5]C[5,5]N[5])	123.3810	0.000	1	123.3810	0.000	1	123.7405	0.258	2	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]N[5]O)(CCCH){1|C<3>,2|C<4>}	O(C[5]C[5]N[5])	126.3070	0.000	1	126.3070	0.000	1	126.8270	0.541	2	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[6a]O[5]C)(N[5]C[5]C)(O)	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH)	O(C[5]C[5]N[5])	C[5](C[5]C[6a]O[5]C)(N[5]C[5]C)(O){1|O<1>,2|C<3>}	N[5](C[5]C[5]O)(C[5]O[5]O)(CCHH){1|C<3>,1|C<4>}	O(C[5]C[5]N[5])	127.3470	0.000	1	127.3470	0.000	1	126.8270	0.541	2	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-3:N[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(O)	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]2H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]N[5]C)(O){1|C<4>,2|H<1>}	N[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]2H){4|H<1>}	O(C[5]C[5]N[5])	123.4710	0.000	1	123.4710	0.000	1	123.4710	0.000	1	125.2103	2.644	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	3:4:2:	3:	C[5,5]-4:N[5]-3:O-1:	C[5]-3:S-4:N[5]-2:	C[5]-3:	C[5](C[5,5]C[5]3)(N[5]N[5]S)(O)	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5])	O(C[5]C[5,5]N[5])	C[5](C[5,5]C[5]3)(N[5]N[5]S)(O){1|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[5,5]O)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|C<4>}	O(C[5]C[5,5]N[5])	127.5580	0.000	1	127.5580	0.000	1	127.5580	0.000	1	127.5580	0.000	1	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5,5,6]-4:N[5]-3:O-1:	C[5,5,6]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5,5,6]H)(O)	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5,5,6]O)(H)	O(C[5]C[5,5,6]N[5])	C[5](C[5,5,6]C[3x5,6]C[5,6]H)(N[5]C[5,5,6]H)(O){3|C<4>,4|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]H)(C[5]C[5,5,6]O)(H){1|C<3>,3|C<4>,3|H<1>}	O(C[5]C[5,5,6]N[5])	126.0960	0.000	1	126.0960	0.000	1	126.0960	0.000	1	125.4723	0.319	3	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]CH)(N[5]C[5]H)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CH)(N[5]C[5]H)(O){1|N<3>,3|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(H){1|C<4>,1|N<3>,2|H<1>}	O(C[5]C[5]N[5])	125.3270	0.000	1	125.3270	0.000	1	125.1605	0.055	2	125.4723	0.319	3	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	124.9940	0.000	1	124.9940	0.000	1	125.1605	0.055	2	125.4723	0.319	3	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(OC){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	O(C[5]C[5]N[5])	124.5000	0.000	1	124.5000	0.000	1	125.7080	1.094	3	125.7586	0.933	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]N[5,6]CH)(N[5]C[5,6]O)(O)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]CH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,1|S<4>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(C[5]C[5]N[5])	126.3140	0.000	1	126.3140	0.000	1	125.7080	1.094	3	125.7586	0.933	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]N[5,6]HH)(N[5]C[5,6]O)(O)	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]N[5,6]HH)(N[5]C[5,6]O)(O){1|C<3>,1|H<1>,1|S<4>}	N[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]O)(OC){1|S<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	126.3100	0.000	1	126.3100	0.000	1	125.7080	1.094	3	125.7586	0.933	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]C[5]CC)(N[5]C[5]O)(O)	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]C[5]CC)(N[5]C[5]O)(O){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(OC){2|C<4>,2|H<1>}	O(C[5]C[5]N[5])	124.9740	0.387	2	124.9740	0.150	2	125.7965	1.132	4	125.7586	0.933	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]N[5]HH)(N[5]C[5]O)(O)	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH)	O(C[5]C[5]N[5])	C[5](C[5]N[5]HH)(N[5]C[5]O)(O){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[6a]N[5]C)(C[5]C[5]O)(OH){1|C<3>,1|N<2>,3|H<1>}	O(C[5]C[5]N[5])	126.0990	0.000	1	126.0990	0.000	1	125.7965	1.132	4	125.7586	0.933	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:2:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:O-2:	C[5]-3:	C[5](C[5]O[5]CC)(N[5]C[5]O)(O)	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5])	C[5](C[5]O[5]CC)(N[5]C[5]O)(O){1|C<3>,1|H<1>}	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC){2|C<4>}	O(C[5]C[5]N[5])	127.1390	0.000	1	127.1390	0.000	1	125.7965	1.132	4	125.7586	0.933	7	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5,6]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5]-3:	C[5](C[5,6]C[5,6]N[6]C)(N[5]C[5,6]C[6a])(O)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5])	C[5](C[5,6]C[5,6]N[6]C)(N[5]C[5,6]C[6a])(O){3|H<1>,5|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	O(C[5]C[5,6]N[5])	124.7070	0.000	1	124.7070	0.000	1	124.7070	0.000	1	124.9457	1.335	3	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){1|H<1>,1|O<2>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CC[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5])	126.2020	0.000	1	126.2020	0.000	1	126.2020	0.000	1	124.9457	1.335	3	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:3:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:N-3:	C[5]-3:	C[5](C[5]S[5]HH)(N[5]C[5]N)(O)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NCH)	O(C[5]C[5]N[5])	C[5](C[5]S[5]HH)(N[5]C[5]N)(O){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NCH){2|C<3>,2|H<1>}	O(C[5]C[5]N[5])	123.9280	0.000	1	123.9280	0.000	1	123.9280	0.000	1	124.9457	1.335	3	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(O)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(O){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]C[5]O)(CH3){1|C<2>,3|C<4>,3|H<1>}	O(C[5]C[5]N[5])	127.3960	0.000	1	127.3960	0.000	1	127.3960	0.000	1	124.1985	4.782	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]CH)(N[5]C[5,6]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|O<2>,4|H<1>}	O(C[5]C[5]N[5])	123.4490	0.000	1	123.4490	0.000	1	123.4490	0.000	1	124.1985	4.782	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5,6]-4:C[5]-3:S-4:	C[5]-3:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(O)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[5]N[5])	C[5](C[5]C[5,6]HH)(N[5]C[5,6]S)(O){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(SC[6a]OO){2|C<4>,5|H<1>}	O(C[5]C[5]N[5])	123.5060	0.000	1	123.5060	0.000	1	123.5060	0.000	1	124.1985	4.782	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	4:3:4:	3:	C[5]-4:N[5]-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(O)	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]C)(O){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5])	122.4430	0.000	1	122.4430	0.000	1	122.4430	0.000	1	124.1985	4.782	4	126.0367	2.491	332	125.8842	2.225	552
818	542	863	0:SP2_SP2_SP3	C[5]	N[5]	O	4:3:1:	5:3:1:	3:	C[5]-4:N[5]-3:O-1:	C[5]-5:C[5]-3:H-1:	C[5]-3:	C[5](C[5]C[5]HH)(N[5]C[5]H)(O)	N[5](C[5]C[5]COV)(C[5]C[5]O)(H)	O(C[5]C[5]N[5])	C[5](C[5]C[5]HH)(N[5]C[5]H)(O){1|C<4>,1|O<2>,1|V<8>,2|H<1>}	N[5](C[5]C[5]COV)(C[5]C[5]O)(H){4|H<1>}	O(C[5]C[5]N[5])	125.7020	0.000	1	125.7020	0.000	1	125.7020	0.000	1	125.7020	0.000	1	126.0367	2.491	332	125.8842	2.225	552