727	769	813	0:SP2_SP2_SP2	C[5a,6a]	C[4,6a]	N[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a,6a]-3:C[4,6a]-3:N[5a]-3:	C[5a,6a]-3:C[4,6a]-3:C[4,5]-4:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[4,6a]C[4,6a]C[4,5])(N[5a]C[5a,6a]C)	C[4,6a](C[5a,6a]C[5a,6a]N[5a])(C[4,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]H)	N[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[4,6a]C[4,6a]C[4,5])(N[5a]C[5a,6a]C){1|H<1>,2|C<4>,4|C<3>}	C[4,6a](C[5a,6a]C[5a,6a]N[5a])(C[4,6a]C[4,5]C[6a])(C[4,5]C[4,5]C[5]H){2|C<4>,2|O<2>,3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[4,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	131.8920	0.000	1	131.8920	0.000	1	131.8920	0.000	1	131.8920	0.000	1	131.8920	0.000	1	131.8920	0.000	1
727	769	880	0:SP2_SP2_SP3	C[5a]	C[4,5a]	Si	3:2:4:	3:3:3:	3:4:4:4:	C[4,5a]-3:S[5a]-2:Si-4:	C[4,5a]-3:C[4,5a]-3:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3)	C[4,5a](C[4,5a]C[4,5a]C[5a])2(C[5a]S[5a]Si)	Si(C[5a]C[4,5a]S[5a])(CH3)3	C[5a](C[4,5a]C[4,5a]2)(S[5a]C[5a])(SiC3){1|Si<4>,2|C<3>}	C[4,5a](C[4,5a]C[4,5a]C[5a])2(C[5a]S[5a]Si){2|Si<4>,1|C<3>,1|S<2>}	Si(C[5a]C[4,5a]S[5a])(CH3)3	135.3655	1.347	2	135.3655	1.815	2	135.3655	1.815	2	135.3655	1.815	2	135.3655	1.815	2	135.3655	1.815	2
727	769	959	0:SP2_SP2_SP3	C[5,6a]	C[4,6a]	S[5]	3:3:4:	3:3:3:	3:3:1:1:	C[5,6a]-3:C[4,6a]-3:S[5]-4:	C[4,6a]-3:C[4,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5]-3:O-1:O-1:	C[5,6a](C[5,6a]C[5,6a]C[5])(C[4,6a]C[4,6a]2)(S[5]C[5]OO)	C[4,6a](C[4,6a]C[4,6a]C[5,6a])2(C[5,6a]C[5,6a]S[5])	S[5](C[5,6a]C[4,6a]C[5,6a])(C[5]C[5]Si)(O)2	C[5,6a](C[5,6a]C[5,6a]C[5])(C[4,6a]C[4,6a]2)(S[5]C[5]OO){1|Si<4>,1|H<1>,4|C<3>}	C[4,6a](C[4,6a]C[4,6a]C[5,6a])2(C[5,6a]C[5,6a]S[5]){2|O<1>,2|S<4>,5|C<3>}	S[5](C[5,6a]C[4,6a]C[5,6a])(C[5]C[5]Si)(O)2{1|H<1>,3|C<3>}	131.1090	0.180	2	131.1090	0.032	2	131.1130	0.014	4	131.1130	0.014	4	131.1130	0.014	4	131.1130	0.014	4
727	769	959	0:SP2_SP2_SP3	C[5,6a]	C[4,6a]	S[5]	3:3:4:	3:3:3:	3:3:1:1:	C[5,6a]-3:C[4,6a]-3:S[5]-4:	C[4,6a]-3:C[4,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[5]-3:O-1:O-1:	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[4,6a]C[4,6a]2)(S[5]C[5]OO)	C[4,6a](C[4,6a]C[5a,6a]C[4,6a])2(C[5,6a]C[5,6a]S[5])	S[5](C[5,6a]C[4,6a]C[5,6a])(C[5]C[5]Si)(O)2	C[5,6a](C[5,6a]C[5a,6a]C[5])(C[4,6a]C[4,6a]2)(S[5]C[5]OO){1|Si<4>,1|H<1>,4|C<3>}	C[4,6a](C[4,6a]C[5a,6a]C[4,6a])2(C[5,6a]C[5,6a]S[5]){2|O<1>,2|S<2>,5|C<3>}	S[5](C[5,6a]C[4,6a]C[5,6a])(C[5]C[5]Si)(O)2{1|H<1>,3|C<3>}	131.1170	0.096	2	131.1170	0.009	2	131.1130	0.014	4	131.1130	0.014	4	131.1130	0.014	4	131.1130	0.014	4
727	770	813	0:SP2_SP2_SP2	C[5a]	B	N[5a]	3:2:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-2:B-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[5a]N)	B(C[5a]N[5a]2)2(NCC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[5a]N){4|C<3>}	B(C[5a]N[5a]2)2(NCC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]2){2|C<4>,5|C<3>}	124.8120	0.000	1	124.8120	0.000	1	124.8120	0.000	1	125.9995	2.820	2	128.5857	9.894	4	128.5857	9.894	4
727	770	813	0:SP2_SP2_SP2	C[5a]	B	N[5a]	3:2:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-2:B-3:	C[5a]-3:C[6a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[6a]N)	B(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]C)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[6a]N){2|C<3>,2|H<1>}	B(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]C)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	127.1870	0.000	1	127.1870	0.000	1	127.1870	0.000	1	125.9995	2.820	2	128.5857	9.894	4	128.5857	9.894	4
727	770	813	0:SP2_SP2_SP2	C[5a]	B	N[5a]	3:3:3:	3:2:2:	3:3:3:	C[5a]-3:N[5a]-3:B-3:	C[5a]-3:O-2:O-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO)	B(C[5a]C[5a]N[5a])(OH)2	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO){2|H<1>}	B(C[5a]C[5a]N[5a])(OH)2	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO){2|H<1>}	131.1720	0.327	2	131.1720	0.107	2	131.1720	0.107	2	131.1720	0.107	2	128.5857	9.894	4	128.5857	9.894	4
727	770	813	0:SP2_SP2_SP3	C[5a]	B	N[5a]	3:2:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-2:B-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[5a]N)	B(C[5a]N[5a]2)2(NCC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(BC[5a]N){4|C<3>}	B(C[5a]N[5a]2)2(NCC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]B)(C[6a]C[6a]2){2|C<4>,5|C<3>}	123.3080	0.000	1	123.3080	0.000	1	123.3080	0.000	1	123.3080	0.000	1	123.3080	0.000	1	123.3080	0.000	1
727	770	998	0:SP2_SP2_SP3	C[5a]	B	N[5a]	3:4:3:	3:3:3:	4:3:3:1:	C[5a,6a]-3:N[5a]-4:B-3:	C[5a]-3:C[6a]-3:C[6a]-3:	B[5,5a]-4:C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a]H)(BC[6a]2)	B(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2	N[5a](B[5,5a]N[5a,6a]O[5]2)(C[5a]C[5a,6a]B)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a]H)(BC[6a]2){1|H<1>,2|O<2>,4|C<3>}	B(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)2	N[5a](B[5,5a]N[5a,6a]O[5]2)(C[5a]C[5a,6a]B)(C[6a]C[6a]2)(H){4|C<3>,4|C<4>}	123.2420	0.000	1	123.2420	0.000	1	123.2420	0.000	1	123.2420	0.000	1	123.2420	0.000	1	123.2420	0.000	1
727	786	813	5:SP2_SP2_SP3	C[5,5a]	B[5]	N[5,5a]	3:3:4:	3:2:1:1:	3:3:3:	N[5,5a]-3:C[5a]-3:B[5]-4:	C[5,5a]-3:O[5]-2:F-1:F-1:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(B[5]O[5]FF)	B[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(F)2	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]B[5])(C[5]O[5]O)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(B[5]O[5]FF){1|O<1>,2|C<3>}	B[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(F)2{1|C<4>,1|O<1>,2|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]B[5])(C[5]O[5]O){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	103.5840	0.386	2	103.5840	0.149	2	103.5840	0.149	2	103.5840	0.149	2	103.5840	0.149	2	103.5840	0.149	2
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:3:4:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]C[5a]Cl)(C[6]C[6]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]Cl)(Cl){1|C<3>,1|C<4>,2|H<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a]C[5a]Cl)(C[6]C[6]HH){1|Cl<1>,1|C<3>,1|N<3>,2|H<1>}	122.5900	0.000	1	122.5900	0.000	1	122.5900	0.000	1	122.5900	0.000	1	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|C<2>,2|C<3>,2|C<4>}	121.5940	0.297	3	121.7431	0.087	7	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Cl){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|C<4>,3|C<3>}	121.8550	0.275	4	121.7431	0.087	7	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Br<1>,1|Cl<1>,1|O<2>,2|C<3>}	123.2865	0.175	2	123.0259	0.309	17	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Br<1>,2|Cl<1>,2|C<3>}	123.8075	0.334	2	123.0259	0.309	17	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	122.8420	0.893	4	123.0259	0.309	17	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Cl<1>,1|H<1>,3|C<3>}	122.5240	0.297	2	123.0259	0.309	17	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|Cl<1>,1|H<1>,2|C<3>}	122.8950	0.215	5	123.0259	0.309	17	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Cl){1|N<3>,2|C<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|Cl<1>,4|C<3>}	123.1810	0.013	2	123.0259	0.309	17	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){1|C<4>,2|C<3>,2|H<1>}	121.8905	0.509	4	121.9063	0.114	14	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|C<3>,3|H<1>}	122.4440	0.000	1	121.9063	0.114	14	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6]	3:3:1:	3:	3:4:3:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	Cl(C[5a]N[5a,6]C[5a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Cl){2|H<1>,3|C<3>}	121.8536	0.222	9	121.9063	0.114	14	122.3771	0.541	38	122.3771	0.541	38	122.3826	0.528	39	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6a]	3:2:1:	3:	3:3:2:	N[5a,6a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(Cl)	Cl(C[5a]N[5a,6a]N[5a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Cl)(N[6a]C[6a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(Cl){1|C<3>,1|N<2>}	Cl(C[5a]N[5a,6a]N[5a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]Cl)(N[6a]C[6a]){1|N<2>,1|N<3>}	123.8630	0.000	1	123.8630	0.000	1	123.8630	0.000	1	123.8630	0.000	1	120.8198	2.711	6	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(Cl)	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(Cl){1|H<1>,1|N<3>,4|C<3>}	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){2|H<1>,3|C<3>}	119.4960	0.000	1	119.4960	0.000	1	120.2112	0.611	5	120.2112	0.611	5	120.8198	2.711	6	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl)	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H){1|C<3>,1|N<3>,2|H<1>}	121.0400	0.000	1	120.2605	1.215	2	120.2112	0.611	5	120.2112	0.611	5	120.8198	2.711	6	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl)	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl){1|C<3>,1|N<2>,2|H<1>}	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]Cl)(C[6a]N[6a]H){1|C<3>,3|H<1>}	119.4810	0.000	1	120.2605	1.215	2	120.2112	0.611	5	120.2112	0.611	5	120.8198	2.711	6	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(Cl)	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(Cl){1|H<1>,4|C<3>}	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){2|C<3>,2|H<1>}	120.0090	0.000	1	120.0090	0.000	1	120.2112	0.611	5	120.2112	0.611	5	120.8198	2.711	6	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a,6a]	3:3:1:	3:	3:3:3:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|H<1>,2|C<3>}	Cl(C[5a]N[5a,6a]C[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Cl)(C[6a]C[6a]H){1|N<2>,3|H<1>}	121.0300	0.000	1	121.0300	0.000	1	120.2112	0.611	5	120.2112	0.611	5	120.8198	2.711	6	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:2:1:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(Cl){1|Cl<1>}	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(H){1|Cl<1>}	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:3:1:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(Cl){1|H<1>,1|N<3>}	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	122.8570	0.000	1	122.8570	0.000	1	122.8570	0.000	1	122.8570	0.000	1	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:3:2:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(Cl){2|C<3>}	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	123.7670	0.000	1	123.7670	0.000	1	123.7670	0.000	1	123.7670	0.000	1	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:3:4:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl){2|C<3>}	Cl(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CC[6a]HH){1|H<1>,2|C<3>}	120.7995	0.177	4	120.7995	0.031	4	120.7862	0.025	5	120.8932	0.088	6	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:3:4:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CN[5]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(Cl){2|C<3>}	Cl(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Cl)(CN[5]HH){1|H<1>,2|C<3>}	120.7330	0.000	1	120.7330	0.000	1	120.7862	0.025	5	120.8932	0.088	6	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:3:4:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Cl){1|H<1>,1|N<3>}	Cl(C[5a]N[5a]2)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CH3){1|N<3>}	121.4280	0.000	1	121.4280	0.000	1	121.4280	0.000	1	120.8932	0.088	6	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:2:1:	3:	3:4:3:	N[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(Cl)	Cl(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]Cl)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(Cl){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	Cl(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]Cl){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1	121.6450	0.000	1	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:2:3:	C[5a,6a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(Cl)	Cl(C[5a]C[5a,6a]N[5a])	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(Cl){1|H<1>,1|N<2>,3|C<3>}	Cl(C[5a]C[5a,6a]N[5a])	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	124.0620	0.000	1	124.0620	0.000	1	124.0620	0.000	1	124.0620	0.000	1	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:2:4:	C[5a,6a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(Cl)	Cl(C[5a]C[5a,6a]N[5a])	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(Cl){1|H<1>,2|C<3>}	Cl(C[5a]C[5a,6a]N[5a])	N[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a])(CCHH){2|C<3>}	123.7200	0.000	1	123.7200	0.000	1	123.7200	0.000	1	122.0744	1.705	5	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:2:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(Cl){1|C<4>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	121.3380	1.041	3	121.3380	1.084	3	121.6630	1.145	4	122.0744	1.705	5	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:2:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CHHN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(Cl){1|N<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(N[5a]C[5a])(CHHN){2|N<3>}	122.6380	0.000	1	122.6380	0.000	1	121.6630	1.145	4	122.0744	1.705	5	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(Cl){4|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|C<3>}	119.9267	0.750	3	119.9267	0.562	3	120.7513	1.564	7	120.7513	1.564	7	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl){1|Br<1>,1|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Br<1>,1|Cl<1>}	122.0560	0.000	1	121.9307	0.458	3	120.7513	1.564	7	120.7513	1.564	7	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl){1|C<3>,1|N<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|N<3>}	121.8680	0.945	2	121.9307	0.458	3	120.7513	1.564	7	120.7513	1.564	7	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl){1|C<3>,1|H<1>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|H<1>}	119.6870	0.000	1	119.6870	0.000	1	120.7513	1.564	7	120.7513	1.564	7	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:2:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	121.8121	1.381	14	121.7961	1.776	15	121.9806	1.743	18	121.9806	1.743	18	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:2:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(Cl){1|C<4>,2|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	121.5710	0.000	1	121.7961	1.776	15	121.9806	1.743	18	121.9806	1.743	18	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:2:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(Cl){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	121.8920	0.000	1	121.8920	0.000	1	121.9806	1.743	18	121.9806	1.743	18	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:2:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(Cl){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	123.1120	0.000	1	123.1120	0.000	1	121.9806	1.743	18	121.9806	1.743	18	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:2:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(Cl){1|H<1>,2|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	123.7060	0.000	1	123.7060	0.000	1	121.9806	1.743	18	121.9806	1.743	18	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(Cl){1|O<2>,3|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO){1|H<1>,3|C<3>}	123.3610	0.000	1	123.3610	0.000	1	123.3610	0.000	1	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)(Cl){1|Br<1>,1|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	123.3240	0.000	1	123.3240	0.000	1	123.3240	0.000	1	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl){1|Br<1>,3|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	122.2400	0.000	1	122.4057	0.051	3	122.4057	0.051	3	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]2)(Cl){1|Br<1>,3|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,2|Cl<1>,1|N<3>,2|C<3>}	122.4885	0.247	2	122.4057	0.051	3	122.4057	0.051	3	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl){1|C<3>,1|C<4>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(NCC){1|C<4>,1|H<1>,2|C<3>}	122.4020	0.000	1	122.4020	0.000	1	122.4020	0.000	1	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(Cl){1|Cl<1>,1|H<1>,2|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(C[6a]C[6a]2){3|Cl<1>,1|O<2>,2|C<3>}	121.7780	0.000	1	121.7780	0.000	1	120.4750	3.396	2	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:3:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]P)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]P)(Cl){4|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2){1|P<4>,2|C<4>,3|C<3>}	119.1720	0.000	1	119.1720	0.000	1	120.4750	3.396	2	122.1568	1.745	8	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|H<1>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CH3){1|C<3>,1|H<1>}	119.3890	0.051	2	119.3890	0.003	2	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl){1|C<3>,1|H<1>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	119.9550	0.000	1	119.9550	0.000	1	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|C<3>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CH3){1|C<3>,1|H<1>}	120.3275	0.011	2	120.3275	0.000	2	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CC3)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CC3){2|S<2>}	125.3435	1.053	2	125.3435	1.109	2	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CH3)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|S<2>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(CH3){2|S<2>}	120.7075	0.510	4	120.7075	0.260	4	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)(CN[5]HH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl){1|H<1>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)(CN[5]HH){1|Cl<1>}	123.7030	0.287	2	123.7030	0.082	2	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]Rh)(CN[5]HH)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(Cl){1|Rh<8>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]Rh)(CN[5]HH){1|Cl<1>}	122.8860	0.000	1	122.8860	0.000	1	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Cl){1|C<4>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(CH3){1|N<3>}	120.9650	0.000	1	120.9650	0.000	1	121.6108	4.272	15	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	790	813	0:SP2_SP-NON_SP2	C[5a]	Cl	N[5a]	3:3:1:	3:	3:3:4:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a]-3:C[5a]-3:S-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl)	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl){1|Cl<1>,1|H<1>}	Cl(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Cl)2(SC[6a]OO){2|H<1>}	123.4550	0.774	2	123.4550	0.598	2	123.4550	0.598	2	121.8278	4.151	17	121.8001	2.304	66	121.9518	1.816	111
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:2:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:N[6,6]-2:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(N[6,6]C[6,6])(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(N[6,6]C[6,6])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,6|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	138.4130	0.000	1	138.4130	0.000	1	138.4130	0.000	1	136.7623	2.129	3	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:2:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:O[6,6]-2:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(O[6,6]O[6,6])(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(O[6,6]O[6,6])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	135.9370	0.414	2	135.9370	0.172	2	135.9370	0.172	2	136.7623	2.129	3	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-3:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C)(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,7|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	135.9050	0.048	2	135.9050	0.002	2	136.2010	0.264	3	136.2010	0.264	3	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-3:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]N[6,6]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|N<2>,2|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]N[6,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,7|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	136.7930	0.000	1	136.7930	0.000	1	136.2010	0.264	3	136.2010	0.264	3	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:4:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]2)(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,8|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]2)(C[6a]C[6a]2){10|C<3>,1|B<4>,1|C<4>,1|N<3>,3|H<1>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	134.6195	0.095	2	134.6195	0.009	2	135.6473	1.769	4	135.6473	1.769	4	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:4:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,3|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,5|H<1>,7|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	135.9430	0.000	1	135.9430	0.000	1	135.6473	1.769	4	135.6473	1.769	4	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a]	4:3:3:	3:3:4:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]HH)(C[6a]C[6a]2)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,4|H<1>,5|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]HH)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,4|H<1>,6|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	137.4070	0.000	1	137.4070	0.000	1	135.6473	1.769	4	135.6473	1.769	4	136.1479	1.360	10	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a,6a]	B[3x6a]	N[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	C[5a,6a,6a]-3:C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a]-3:	C[5a,6a,6a]-3:C[5a]-3:C-4:	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3)	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|N<3>,2|H<1>,6|C<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|N<3>,3|H<1>,7|C<3>}	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	138.0260	0.000	1	138.0260	0.000	1	138.0260	0.000	1	136.3535	5.595	2	136.3535	5.595	2	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a,6a]	B[3x6a]	N[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[5a,6a,6a]-3:C[5a]-3:C-4:	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a,6a]N[6a,6a]C)(C[6a]C[6a]2)	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3)	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|C<2>,1|N<3>,2|H<1>,5|C<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a,6a]N[6a,6a]C)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,6|C<3>}	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	134.6810	0.000	1	134.6810	0.000	1	134.6810	0.000	1	136.3535	5.595	2	136.3535	5.595	2	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:1:	3:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:Cl-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	B[6a](C[5a,6a]N[5a,6a]N[5a])2(C[6a]C[6a]2)(Cl)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|F<1>,2|N<3>,7|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])2(C[6a]C[6a]2)(Cl){1|B<4>,2|H<1>,8|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,2|C<4>,7|C<3>}	128.0435	0.057	2	128.0435	0.003	2	128.0435	0.003	2	127.4193	1.170	3	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:1:	3:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:Cl-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl){1|B<4>,1|N<3>,2|H<1>,7|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|N<3>,2|C<4>,6|C<3>}	126.1710	0.000	1	126.1710	0.000	1	126.1710	0.000	1	127.4193	1.170	3	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:1:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:Cl-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|Cl<1>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>,1|N<3>}	127.3140	0.000	1	127.3140	0.000	1	127.3140	0.000	1	126.5010	1.049	3	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:1:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|B<3>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	126.8380	0.000	1	126.0945	1.106	2	126.0945	1.106	2	126.5010	1.049	3	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:1:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|P<3>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	125.3510	0.000	1	126.0945	1.106	2	126.0945	1.106	2	126.5010	1.049	3	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:2:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[5])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[5]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	124.9680	0.000	1	124.9680	0.000	1	126.1200	0.767	7	126.1200	0.767	7	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:2:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	126.1227	0.684	4	126.1227	0.468	4	126.1200	0.767	7	126.1200	0.767	7	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:2:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(ON[6])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(ON[6]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	126.6905	1.105	2	126.6905	1.221	2	126.1200	0.767	7	126.1200	0.767	7	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:B[5]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(B[5]O[5]2)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|O<2>,3|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(B[5]O[5]2){1|B<4>,1|N<3>,3|C<4>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|B<4>,1|C<3>,1|H<1>,1|N<3>}	125.4690	0.000	1	125.4690	0.000	1	125.4690	0.000	1	126.4345	1.864	2	126.4980	1.033	15	130.8021	25.292	27
727	811	813	0:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a]	4:3:3:	3:3:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:P-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(PC[6a]2)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){3|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(PC[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|P<3>}	127.4000	0.000	1	127.4000	0.000	1	127.4000	0.000	1	126.4345	1.864	2	126.4980	1.033	15	130.8021	25.292	27
727	811	813	6:SP2_SP2_SP3	C[5,6,6a]	B[6,6,6a]	N[5,6,6a]	4:3:2:	3:3:4:3:	4:3:4:	B[6,6,6a]-4:N[5,6,6a]-3:O[5]-2:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6]-4:C[6a]-3:	B[6,6,6a]-4:C[5,6,6a]-3:C[5]-4:	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[6,6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5])	B[6,6,6a](C[5,6,6a]N[5,6,6a]O[5])2(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2)	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[6,6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC)	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[6,6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,3|C<4>,3|H<1>,4|C<3>}	B[6,6,6a](C[5,6,6a]N[5,6,6a]O[5])2(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2){1|B<4>,4|C<3>,4|C<4>,4|H<1>}	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[6,6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC){2|C<4>,4|C<3>,4|H<1>}	120.7770	0.860	4	120.7770	0.739	4	120.7770	0.739	4	120.7770	0.739	4	120.7768	0.478	6	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5,6,6a]	B[6,6,6a]	N[5,6,6a]	4:3:2:	4:3:3:3:	4:3:4:	B[6,6,6a]-4:N[5,6,6a]-3:O[5]-2:	C[5,3x6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[6a]-3:	B[6,6,6a]-4:C[5,6,6a]-3:C[5]-4:	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[5,3x6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5])	B[6,6,6a](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[5,6,6a]N[5,6,6a]O[5])2(C[6a]C[6a]2)	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[5,3x6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC)	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[5,3x6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,3|C<3>,3|H<1>,4|C<4>}	B[6,6,6a](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[5,6,6a]N[5,6,6a]O[5])2(C[6a]C[6a]2){1|B<4>,2|C<3>,4|H<1>,7|C<4>}	N[5,6,6a](B[6,6,6a]N[5,6,6a]C[5,3x6]C[6a])(C[5,6,6a]B[6,6,6a]O[5])(C[5]C[5]CC){3|C<4>,3|H<1>,4|C<3>}	120.7765	0.416	2	120.7765	0.173	2	120.7765	0.173	2	120.7765	0.173	2	120.7768	0.478	6	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5,6a,6a]	B[3x6a]	N[5,6a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[3x6a]-4:N[5,6a,6a]-3:N[5]-3:	N[5a,6a,6a]-3:C[5,6a,6a]-3:N[6a,6a]-3:C[6a]-3:	B[3x6a]-4:C[5,6a,6a]-3:C[5]-3:	C[5,6a,6a](B[3x6a]N[5a,6a,6a]N[6a,6a]C[6a])(N[5,6a,6a]B[3x6a]C[5])(N[5]C[5]C)	B[3x6a](N[5a,6a,6a]C[5a,6a,6a]C[5a])(C[5,6a,6a]N[5,6a,6a]N[5])(N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)	N[5,6a,6a](B[3x6a]C[5a,6a,6a]C[6a,6a]C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H)	C[5,6a,6a](B[3x6a]N[5a,6a,6a]N[6a,6a]C[6a])(N[5,6a,6a]B[3x6a]C[5])(N[5]C[5]C){2|H<1>,7|C<3>}	B[3x6a](N[5a,6a,6a]C[5a,6a,6a]C[5a])(C[5,6a,6a]N[5,6a,6a]N[5])(N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<2>,1|C<4>,1|N<3>,3|H<1>,7|C<3>}	N[5,6a,6a](B[3x6a]C[5a,6a,6a]C[6a,6a]C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>,3|N<3>}	117.0200	0.000	1	117.0200	0.000	1	117.0200	0.000	1	116.0340	1.944	2	116.0340	1.944	2	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5,6a,6a]	B[3x6a]	N[5,6a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[3x6a]-4:N[5,6a,6a]-3:N[5]-3:	N[5a,6a,6a]-3:N[5a,6a,6a]-3:C[5,6a,6a]-3:C[6a]-3:	B[3x6a]-4:C[5,6a,6a]-3:C[5]-3:	C[5,6a,6a](B[3x6a]N[5a,6a,6a]2C[6a])(N[5,6a,6a]B[3x6a]C[5])(N[5]C[5]C)	B[3x6a](N[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(N[5a,6a,6a]C[5a,6a,6a]C[5a])(C[5,6a,6a]N[5,6a,6a]N[5])(C[6a]C[6a]2)	N[5,6a,6a](B[3x6a]C[5a,6a,6a]2C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H)	C[5,6a,6a](B[3x6a]N[5a,6a,6a]2C[6a])(N[5,6a,6a]B[3x6a]C[5])(N[5]C[5]C){2|H<1>,7|C<3>}	B[3x6a](N[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(N[5a,6a,6a]C[5a,6a,6a]C[5a])(C[5,6a,6a]N[5,6a,6a]N[5])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,8|C<3>}	N[5,6a,6a](B[3x6a]C[5a,6a,6a]2C[6a])(C[5,6a,6a]B[3x6a]N[5])(C[5]C[5]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	115.0480	0.000	1	115.0480	0.000	1	115.0480	0.000	1	116.0340	1.944	2	116.0340	1.944	2	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5,6a]	B[6a]	N[5,6a]	4:3:2:	3:3:3:4:	4:3:4:	B[6a]-4:N[5,6a]-3:O[5]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-4:	B[6a]-4:C[5,6a]-3:C[5]-4:	C[5,6a](B[6a]C[5,6a]C[6a]C)(N[5,6a]B[6a]C[5])(O[5]C[5])	B[6a](C[5,6a]N[5,6a]O[5])2(C[6a]C[6a]2)(CH3)	N[5,6a](B[6a]N[5,6a]C[6a]2)(C[5,6a]B[6a]O[5])(C[5]C[5]CC)	C[5,6a](B[6a]C[5,6a]C[6a]C)(N[5,6a]B[6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	B[6a](C[5,6a]N[5,6a]O[5])2(C[6a]C[6a]2)(CH3){1|B<4>,2|C<3>,2|H<1>,4|C<4>}	N[5,6a](B[6a]N[5,6a]C[6a]2)(C[5,6a]B[6a]O[5])(C[5]C[5]CC){2|C<4>,2|H<1>,6|C<3>}	128.2763	0.267	3	128.2763	0.071	3	128.2763	0.071	3	128.2763	0.071	3	128.2763	0.071	3	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:2:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:N[6,6]-2:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(N[6,6]C[6,6])(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(N[6,6]C[6,6])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,6|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|N<3>,4|C<3>}	113.9120	0.000	1	113.9120	0.000	1	113.9120	0.000	1	114.7473	0.695	3	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:2:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:O[6,6]-2:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(O[6,6]O[6,6])(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]O[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(O[6,6]O[6,6])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]O[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	115.1650	0.585	2	115.1650	0.343	2	115.1650	0.343	2	114.7473	0.695	3	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-3:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C)(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,7|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,6|C<3>}	116.8390	0.512	2	116.8390	0.262	2	116.3067	0.981	3	116.3067	0.981	3	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-3:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]N[6,6]C[6a])(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]N[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|N<2>,2|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]N[6,6]C[6a])(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,7|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]N[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,4|C<3>}	115.2420	0.000	1	115.2420	0.000	1	116.3067	0.981	3	116.3067	0.981	3	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:4:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]2)(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,8|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]2)(C[6a]C[6a]2){10|C<3>,1|B<4>,1|C<4>,1|N<3>,3|H<1>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	117.8180	0.014	2	117.8180	0.000	2	117.0088	1.409	4	117.0088	1.409	4	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:4:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,3|H<1>,6|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,5|H<1>,7|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){2|C<4>,2|N<3>,3|C<3>,3|H<1>}	117.0960	0.000	1	117.0960	0.000	1	117.0088	1.409	4	117.0088	1.409	4	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6,6a]	B[6,6,6a]	N[5a,6,6a]	4:3:3:	3:3:4:3:	4:3:3:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	C[5a,6,6a]-3:N[5a,6,6a]-3:C[6,6]-4:C[6a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]HH)(C[6a]C[6a]2)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,4|H<1>,5|C<3>}	B[6,6,6a](C[5a,6,6a]N[5a,6,6a]N[5a])(N[5a,6,6a]C[5a,6,6a]C[5a])(C[6,6]C[6,6]HH)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,4|H<1>,6|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>,2|N<3>,4|C<3>}	115.3030	0.000	1	115.3030	0.000	1	117.0088	1.409	4	117.0088	1.409	4	116.1197	1.833	10	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a,6a]	B[3x6a]	N[5a,6a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	C[5a,6a,6a]-3:C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a]-3:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a]-3:	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H)	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|N<3>,2|H<1>,6|C<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|N<3>,3|H<1>,7|C<3>}	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	115.4120	0.000	1	115.4120	0.000	1	115.4120	0.000	1	116.3410	1.726	2	116.3410	1.726	2	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a,6a]	B[3x6a]	N[5a,6a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:C[6a]-3:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a]-3:	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a,6a]N[6a,6a]C)(C[6a]C[6a]2)	N[5a,6a,6a](B[3x6a]C[5,6a,6a]N[6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H)	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|C<2>,1|N<3>,2|H<1>,5|C<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a,6a]N[6a,6a]C)(C[6a]C[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,6|C<3>}	N[5a,6a,6a](B[3x6a]C[5,6a,6a]N[6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	117.2700	0.000	1	117.2700	0.000	1	117.2700	0.000	1	116.3410	1.726	2	116.3410	1.726	2	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:Cl-1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	B[6a](C[5a,6a]N[5a,6a]N[5a])2(C[6a]C[6a]2)(Cl)	N[5a,6a](B[6a]N[5a,6a]C[6a]F)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|F<1>,2|N<3>,7|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])2(C[6a]C[6a]2)(Cl){1|B<4>,2|H<1>,8|C<3>}	N[5a,6a](B[6a]N[5a,6a]C[6a]F)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	124.5960	0.180	2	124.5960	0.032	2	124.5960	0.032	2	125.8645	1.315	6	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:Cl-1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl)	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|Cl<1>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	125.4140	0.000	1	125.4140	0.000	1	126.0935	0.923	2	125.8645	1.315	6	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:Cl-1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl)	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(Cl){1|B<4>,1|N<3>,2|H<1>,7|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){1|Cl<1>,2|N<3>,7|C<3>}	126.7730	0.000	1	126.7730	0.000	1	126.0935	0.923	2	125.8645	1.315	6	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:H-1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]B[5])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|B<3>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]B[5])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,2|O<2>,3|C<3>}	126.6430	0.000	1	126.6430	0.000	1	126.9040	0.136	2	125.8645	1.315	6	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:1:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:H-1:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)	N[5a,6a](B[6a]C[5a,6a]C[6a]P)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|P<3>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]P)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	127.1650	0.000	1	127.1650	0.000	1	126.9040	0.136	2	125.8645	1.315	6	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:2:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[5])	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[5]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	127.6770	0.000	1	127.6770	0.000	1	126.8741	0.404	7	126.8741	0.404	7	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:2:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a])	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OB[6a]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	126.8965	0.587	4	126.8965	0.344	4	126.8741	0.404	7	126.8741	0.404	7	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:2:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:O-2:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(ON[6])	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(ON[6]){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	126.4280	0.590	2	126.4280	0.348	2	126.8741	0.404	7	126.8741	0.404	7	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:B[5]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(B[5]O[5]2)	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|O<2>,3|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(B[5]O[5]2){1|B<4>,1|N<3>,3|C<4>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|B<3>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	127.2020	0.000	1	127.2020	0.000	1	127.2020	0.000	1	126.5120	0.952	2	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP2_SP3	C[5a,6a]	B[6a]	N[5a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:P-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(PC[6a]2)	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){3|H<1>,5|C<3>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(PC[6a]2){1|B<4>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|P<3>,2|N<3>,3|C<3>}	125.8220	0.000	1	125.8220	0.000	1	125.8220	0.000	1	126.5120	0.952	2	126.4220	0.948	15	121.8886	25.324	38
727	811	813	6:SP2_SP3_SP3	C[5a,6a,6a]	B[3x6a]	N[5a,6a,6a]	4:3:3:	3:3:3:3:	4:3:3:	B[3x6a]-4:N[5a,6a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[5a,6a,6a]-3:N[5,6a,6a]-3:C[6a]-3:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a,6a]-3:	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]C[5a,6a]B[3x6a])(C[5a]C[5a,6a]N)	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]C[5a])(C[5a,6a]C[5a,6a]C[6a])	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]C[5a,6a]B[3x6a])(C[5a]C[5a,6a]N){2|N<3>,7|C<3>}	B[3x6a](C[5a,6a,6a]N[5a,6a,6a]C[5a])(C[5a,6a,6a]N[5a,6a,6a]N[5a])(N[5,6a,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2){1|B<4>,1|C<4>,2|N<3>,3|H<1>,7|C<3>}	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]C[5a])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,3|N<3>,7|C<3>}	114.9050	0.000	1	114.9050	0.000	1	114.9050	0.000	1	114.9050	0.000	1	114.9050	0.000	1	114.9050	0.000	1
727	811	976	0:SP2_SP2_SP3	C[5,6,6a]	B[6,6,6a]	O[5]	4:3:2:	3:3:4:3:	3:4:	B[6,6,6a]-4:N[5,6,6a]-3:O[5]-2:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6]-4:C[6a]-3:	C[5,6,6a]-3:C[5]-4:	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[6,6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5])	B[6,6,6a](C[5,6,6a]N[5,6,6a]O[5])2(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2)	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH)	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[6,6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,3|C<4>,3|H<1>,4|C<3>}	B[6,6,6a](C[5,6,6a]N[5,6,6a]O[5])2(C[6,6]C[6,6]C[6a]H)(C[6a]C[6a]2){1|B<4>,4|C<3>,4|C<4>,4|H<1>}	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH){1|B<4>,2|C<3>,3|C<4>}	124.4430	1.352	4	124.4430	1.828	4	124.4430	1.828	4	124.4430	1.828	4	124.4008	1.380	5	121.2939	14.374	9
727	811	976	0:SP2_SP2_SP3	C[5,6,6a]	B[6,6,6a]	O[5]	4:3:2:	4:3:3:3:	3:4:	B[6,6,6a]-4:N[5,6,6a]-3:O[5]-2:	C[5,3x6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C[6a]-3:	C[5,6,6a]-3:C[5]-4:	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[5,3x6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5])	B[6,6,6a](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[5,6,6a]N[5,6,6a]O[5])2(C[6a]C[6a]2)	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH)	C[5,6,6a](B[6,6,6a]C[5,6,6a]C[5,3x6]C[6a])(N[5,6,6a]B[6,6,6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,3|C<3>,3|H<1>,4|C<4>}	B[6,6,6a](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[5,6,6a]N[5,6,6a]O[5])2(C[6a]C[6a]2){1|B<4>,2|C<3>,4|H<1>,7|C<4>}	O[5](C[5,6,6a]B[6,6,6a]N[5,6,6a])(C[5]C[5]HH){1|B<4>,2|C<3>,3|C<4>}	124.2320	0.000	1	124.2320	0.000	1	124.2320	0.000	1	124.2320	0.000	1	124.4008	1.380	5	121.2939	14.374	9
727	811	976	0:SP2_SP2_SP3	C[5,6a]	B[6a]	O[5]	4:3:2:	3:3:3:4:	3:4:	B[6a]-4:N[5,6a]-3:O[5]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-4:	C[5,6a]-3:C[5]-4:	C[5,6a](B[6a]C[5,6a]C[6a]C)(N[5,6a]B[6a]C[5])(O[5]C[5])	B[6a](C[5,6a]N[5,6a]O[5])2(C[6a]C[6a]2)(CH3)	O[5](C[5,6a]N[5,6a]B[6a])(C[5]C[5]HH)	C[5,6a](B[6a]C[5,6a]C[6a]C)(N[5,6a]B[6a]C[5])(O[5]C[5]){1|N<3>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	B[6a](C[5,6a]N[5,6a]O[5])2(C[6a]C[6a]2)(CH3){1|B<4>,2|C<3>,2|H<1>,4|C<4>}	O[5](C[5,6a]N[5,6a]B[6a])(C[5]C[5]HH){1|B<4>,2|C<3>,3|C<4>}	117.4102	0.540	4	117.4102	0.291	4	117.4102	0.291	4	117.4102	0.291	4	117.4102	0.291	4	121.2939	14.374	9
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5])	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5]C[5]N[5])(C[5a]C[5a]C)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]C[5]){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5]C[5]N[5])(C[5a]C[5a]C){1|H<1>,6|C<3>}	133.1975	0.511	2	133.1975	0.261	2	133.1975	0.261	2	133.1975	0.261	2	133.1975	0.261	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6]-3:C[6]-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]N[5a]C[6])(C[6]C[6]H)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C){2|H<1>,3|C<3>}	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]N[5a]C[6])(C[6]C[6]H){2|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	141.5560	0.000	1	141.5560	0.000	1	141.5560	0.000	1	141.5560	0.000	1	138.7245	16.035	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a,6]	N[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6]-3:B[6]-4:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]H)	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N[5a,6](C[5a,5a]C[5a,5a]N[5a])(C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	135.8930	0.000	1	135.8930	0.000	1	135.8930	0.000	1	135.8930	0.000	1	138.7245	16.035	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a](N[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C)	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a,5a](N[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C){2|H<1>,3|C<3>}	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	141.5340	0.000	1	141.5340	0.000	1	141.5340	0.000	1	141.5340	0.000	1	140.3965	2.588	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,5a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	N[5a,6a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH){1|H<1>,1|N<2>,4|C<3>}	139.2590	0.000	1	139.2590	0.000	1	139.2590	0.000	1	139.2590	0.000	1	140.3965	2.588	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:2:4:	3:2:1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:N[5a]-2:C-4:	C[5a,5a]-3:N[5a]-2:O-1:	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]N[5a]O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])(CH3)	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(O)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]N[5a]C)(N[5a]N[5a]O){1|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])(CH3){1|N<3>,1|O<1>,2|N<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(O){1|C<3>,1|C<4>,1|N<2>}	143.2605	0.139	2	143.2605	0.019	2	143.2605	0.019	2	143.2605	0.019	2	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:1:	3:3:1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	136.1170	0.000	1	136.1170	0.000	1	136.1170	0.000	1	136.1170	0.000	1	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:1:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]H){5|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){3|H<1>,5|C<3>}	137.6415	0.658	2	137.6415	0.433	2	137.6415	0.433	2	137.6415	0.433	2	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:2:4:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:C-4:	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(N[5a]N[5a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])(CH3)	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(N[5a]N[5a]C){1|H<1>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a])(CH3){1|N<2>,3|C<3>}	140.8910	0.000	1	140.8910	0.000	1	140.8910	0.000	1	140.8910	0.000	1	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H)	C[5a,5a](N[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H){1|N<2>,5|C<3>}	139.3300	0.000	1	139.3300	0.000	1	139.3300	0.000	1	139.3300	0.000	1	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2{2|C<2>,2|O<1>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	114.1898	0.814	21	114.1898	0.663	21	114.1898	0.663	21	114.1898	0.663	21	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[5a,5a]-3:	C[5a,5a]-3:B[5a]-3:C[6a]-3:	C[5a,5a]-3:B[5a]-3:C[6a]-3:	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2){8|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	139.3995	0.436	2	139.3995	0.190	2	139.3995	0.190	2	139.3995	0.190	2	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(N[5a]C[5a,6a]C){1|C<2>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2){1|C<2>,1|C<4>,1|O<2>,2|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	135.5830	0.000	1	135.5830	0.000	1	135.5830	0.000	1	135.1730	0.336	2	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](N[5a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](N[5a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){6|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){1|C<4>,3|H<1>,6|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	134.7630	0.000	1	134.7630	0.000	1	134.7630	0.000	1	135.1730	0.336	2	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:4:	3:3:1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(N[5a]C[5a]H){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){2|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H){1|H<1>,1|S<4>,2|C<3>}	134.9150	0.000	1	134.9150	0.000	1	134.9150	0.000	1	134.9150	0.000	1	123.0360	144.655	33	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:N[5a,6]-3:N[5a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6a]-3:S-4:	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]S){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|S<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:2:	3:2:4:	N[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:N[5a]-2:C-4:	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a])(CH3)	C[5a,6a](N[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]C){1|C<4>,1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]C[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	129.5030	0.522	2	129.5030	0.272	2	129.5030	0.272	2	129.5030	0.272	2	129.0997	0.624	3	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:2:	3:3:4:	C[5a,6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,1|N<2>,4|C<3>}	128.2930	0.000	1	128.2930	0.000	1	128.2930	0.000	1	128.2930	0.000	1	129.0997	0.624	3	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:3:	3:3:4:	3:3:3:	N[5a,6]-3:C[5a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF)	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	N[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)2{1|B<4>,2|H<1>,3|C<3>}	123.1700	0.584	2	123.1700	0.341	2	123.1700	0.341	2	123.1700	0.341	2	123.1700	0.341	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a,6]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF)	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6]C[5a])(C[5a]N[5a]H){1|B<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[5a])(B[6]N[5a,6]FF){2|H<1>,5|C<3>}	122.7245	0.845	2	122.7245	0.714	2	122.7245	0.714	2	122.7245	0.714	2	122.7245	0.714	2	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]C[6a]N[5a]){1|H<1>,8|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]H){2|H<1>,4|C<3>}	120.3530	0.000	1	120.3530	0.000	1	120.3530	0.000	1	120.3530	0.000	1	120.3530	0.000	1	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:2:3:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-2:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[5a]C[5a]2){6|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(CCHH){1|H<1>,4|C<3>}	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	120.6150	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]2)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a]N[5a]2)(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	121.4855	0.371	2	121.4855	0.138	2	122.3620	2.374	3	122.3620	2.374	3	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]2)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]C[5a]){1|H<1>,2|N<2>,2|N<3>}	N[5a](C[5a]N[5a]2)(N[5a]N[5a])(H){1|C<3>,1|N<2>}	124.1150	0.000	1	124.1150	0.000	1	122.3620	2.374	3	122.3620	2.374	3	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:2:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a])	N[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[6a]N[5a])(N[5a]N[5a]){1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]N[5a]){1|H<1>,2|N<2>,3|C<3>}	N[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	125.6500	0.000	1	125.6500	0.000	1	125.6500	0.000	1	125.6500	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:2:	3:3:2:	3:3:3:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(N[5a]C[5a]){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	124.2090	0.000	1	124.2090	0.000	1	124.2090	0.000	1	124.2090	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:2:	3:3:3:	3:3:2:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]2)(N[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2)	N[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]2)(N[5a]C[5a]){1|H<1>,1|N<2>,5|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]2){1|N<2>,5|C<3>}	N[5a](C[5a]N[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,5|C<3>}	122.5370	0.000	1	122.5370	0.000	1	122.5370	0.000	1	122.5370	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:2:	3:3:4:	3:3:2:	N[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a]C)(N[5a]C[5a])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(CH3){1|C<3>,1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]){1|C<4>,3|C<3>}	124.3130	0.000	1	124.3130	0.000	1	124.3130	0.000	1	124.3130	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,4|H<1>}	119.4715	0.551	2	119.4715	0.303	2	119.6533	0.251	3	119.6533	0.251	3	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>,3|H<1>}	120.0170	0.000	1	120.0170	0.000	1	119.6533	0.251	3	119.6533	0.251	3	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{3|C<3>,3|H<1>}	119.9240	0.000	1	119.9240	0.000	1	119.9240	0.000	1	119.9240	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:2:4:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CHHN)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(N[5a]N[5a]C){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|N<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CHHN){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	121.3100	0.000	1	121.3100	0.000	1	121.3100	0.000	1	121.3100	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(N[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(N[5a]N[5a]){3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	120.3640	0.000	1	120.3640	0.000	1	120.3640	0.000	1	120.3640	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)2{1|N<2>,2|H<1>,3|C<3>}	122.5905	0.428	4	122.5905	0.183	4	122.3498	0.427	5	122.3498	0.427	5	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]2){1|S<2>,2|C<3>,2|H<1>,2|N<2>}	N[5a](C[5a]C[5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){1|S<2>,2|H<1>,5|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)2{1|N<2>,3|C<3>}	121.3870	0.000	1	121.3870	0.000	1	122.3498	0.427	5	122.3498	0.427	5	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:2:4:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C){1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<3>,2|C<3>}	121.4940	0.000	1	121.4940	0.000	1	121.4940	0.000	1	119.9450	1.816	3	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,5|C<3>}	119.1705	0.182	2	119.1705	0.033	2	119.1705	0.033	2	119.9450	1.816	3	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]C[6a])(C[5a]N[5a]C){1|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a]){1|N<2>,2|H<1>,7|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	121.5210	0.000	1	121.5210	0.000	1	121.5210	0.000	1	121.5210	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:4:	3:3:2:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	120.7310	0.000	1	121.6625	3.066	25	123.9602	85.109	73
727	813	813	0:SP2_SP2_SP3	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:2:	3:3:2:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a,5a](C[5a,5a]N[5a]2)(N[5a]C[5a]C)2{2|C<2>,2|O<1>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	114.2050	1.176	3	114.2050	1.383	3	114.2050	1.383	3	114.2050	1.383	3	119.2463	102.579	4	120.4075	84.451	6
727	813	813	0:SP2_SP2_SP3	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:4:	3:3:4:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:S-4:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,5a](C[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]S){4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,1|S<4>,4|C<3>}	134.3700	0.000	1	134.3700	0.000	1	134.3700	0.000	1	134.3700	0.000	1	119.2463	102.579	4	120.4075	84.451	6
727	813	813	0:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:2:4:	N[5a,6]-3:C[5a,6]-3:N[5a]-3:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6](N[5a,6]N[5a,6]C[5a])(C[5a,6]C[6,6]N[5a])(N[5a]N[5a]C)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a,6]C[5a,6]N[5a,6])(N[5a]N[5a])(CC[6a]HH)	C[5a,6](N[5a,6]N[5a,6]C[5a])(C[5a,6]C[6,6]N[5a])(N[5a]N[5a]C){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O){1|C<3>,1|H<1>,1|O<1>,2|N<2>,3|C<4>}	N[5a](C[5a,6]C[5a,6]N[5a,6])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|C<4>,1|N<3>}	129.7420	0.000	1	129.7420	0.000	1	129.7420	0.000	1	129.7420	0.000	1	129.7420	0.000	1	120.4075	84.451	6
727	813	813	0:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	115.7180	0.000	1	115.7180	0.000	1	115.7180	0.000	1	115.7180	0.000	1	115.7180	0.000	1	120.4075	84.451	6
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:2:3:	3:3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:N[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:N-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,1|N<2>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N){1|H<1>,2|N<3>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	105.2540	0.000	1	105.2995	0.004	2	105.2995	0.004	2	105.2995	0.004	2	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:2:3:	3:3:3:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:N[5a]-2:C[5]-3:	C[5,5a]-3:C[5a]-3:N-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N)	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]N)(N[5]N[5]){1|H<1>,2|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(N[5a]C[5a])(C[5]N[5]N){1|H<1>,2|N<3>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<3>}	105.3450	0.000	1	105.2995	0.004	2	105.2995	0.004	2	105.2995	0.004	2	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:3:2:	3:3:1:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:D-1:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(D)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]D)(N[5]N[5]){1|C<3>,1|C<4>,1|D<1>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a]){1|C<4>,2|C<3>,2|D<1>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(D){1|C<3>,1|N<3>}	106.3080	0.000	1	106.3080	0.000	1	106.3080	0.000	1	105.9595	0.243	2	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:3:2:	3:3:1:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5])	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a]H)(N[5]N[5]){1|C<3>,1|C<4>,1|H<1>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5]C[6a]N[5])(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	105.6110	0.000	1	105.6110	0.000	1	105.6110	0.000	1	105.9595	0.243	2	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:3:3:	3:3:1:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]){3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H){1|H<1>,4|C<3>}	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	110.5640	0.000	1	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5,5a]-3:N[5a]-3:N[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CC[6a]HH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(N[5]S[5]){1|N<2>,2|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]N[5])(C[5]S[5]N){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(CC[6a]HH){1|H<1>,1|S<2>,3|C<3>}	107.7250	0.000	1	107.7250	0.000	1	107.7250	0.000	1	108.5525	1.370	2	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C-4:	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]H)(C[5]C[5]H)	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6])(CH3)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5]){1|C<3>,3|H<1>}	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]H)(C[5]C[5]H){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6])(CH3){1|H<1>,4|C<3>}	109.3800	0.000	1	109.3800	0.000	1	109.3800	0.000	1	108.5525	1.370	2	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	N[5a]	3:3:3:	3:3:2:	3:2:1:	N[5,5a]-3:N[5a]-3:N[5]-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5,5a]-3:N[5a]-2:H-1:	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a]H)(N[5]C[5]H)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5])	N[5a](C[5,5a]N[5,5a]N[5])(N[5a]C[5a])(H)	C[5,5a](N[5,5a]C[5a]N[5])(N[5a]N[5a]H)(N[5]C[5]H){1|C<3>,1|C<4>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]C[6a]N[5a])(N[5]C[5]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a](C[5,5a]N[5,5a]N[5])(N[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	107.2985	3.974	8	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5,6a]	N[5,5a]	3:3:2:	3:3:3:	3:3:3:	N[5,5a]-3:N[5,6a]-3:N[5a]-2:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a])	N[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,6a]N[5a])(C[5]C[5,6a]S)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5,6a]C[5,6a]C[6a])(N[5a]C[5a,6a]){1|H<1>,1|S<1>,4|C<3>}	N[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|S<1>,2|C<4>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,6a]N[5a])(C[5]C[5,6a]S){1|H<1>,4|C<3>}	107.4430	0.000	1	107.4430	0.000	1	107.4430	0.000	1	107.4430	0.000	1	107.4430	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5a,6]	N[5,5a]	3:3:2:	3:4:3:	3:3:3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6])	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<4>,3|C<3>}	109.7810	0.000	1	109.7810	0.000	1	109.4150	0.268	2	109.4150	0.268	2	109.4150	0.268	2	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,5a]	N[5a,6]	N[5,5a]	3:3:2:	3:4:3:	3:3:3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6])	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<3>,3|C<4>}	109.0490	0.000	1	109.0490	0.000	1	109.4150	0.268	2	109.4150	0.268	2	109.4150	0.268	2	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,6a,6a]	N[5,6a,6a]	N[5,6a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:	C[5,6a,6a]-3:C[5,6a,6a]-3:B[6a,6a]-3:	C[5,6a,6a]-3:C[5,6a,6a]-3:B[6a,6a]-3:	C[5,6a,6a](N[5,6a,6a]C[5,6a,6a]B[6a,6a])2(C[6a,6a]C[6a,6a]2)	N[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(C[5,6a,6a]N[5,6a,6a]C[6a,6a])(B[6a,6a]C[6a,6a]2)	N[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(C[5,6a,6a]N[5,6a,6a]C[6a,6a])(B[6a,6a]C[6a,6a]2)	C[5,6a,6a](N[5,6a,6a]C[5,6a,6a]B[6a,6a])2(C[6a,6a]C[6a,6a]2){8|C<3>}	N[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(C[5,6a,6a]N[5,6a,6a]C[6a,6a])(B[6a,6a]C[6a,6a]2){1|B<3>,7|C<3>}	N[5,6a,6a](C[5,6a,6a]C[5,6a,6a]C[6a,6a])(C[5,6a,6a]N[5,6a,6a]C[6a,6a])(B[6a,6a]C[6a,6a]2){1|B<3>,7|C<3>}	108.2230	0.000	1	108.2230	0.000	1	108.2230	0.000	1	108.2230	0.000	1	108.2230	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5,6a,6a]	N[5,6a]	N[5,6a]	3:3:3:	3:3:4:	3:3:4:	N[5,6a]-3:N[5,6a]-3:C[6a,6a]-3:	C[5,6a,6a]-3:C[6a,6a]-3:C[5]-4:	C[5,6a,6a]-3:C[6a]-3:C[5]-4:	C[5,6a,6a](N[5,6a]C[6a,6a]C[5])(N[5,6a]C[6a]C[5])(C[6a,6a]C[6a]2)	N[5,6a](C[5,6a,6a]C[6a,6a]N[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]HH)	N[5,6a](C[5,6a,6a]C[6a,6a]N[5,6a])(C[6a]C[6a]O)(C[5]C[5]HH)	C[5,6a,6a](N[5,6a]C[6a,6a]C[5])(N[5,6a]C[6a]C[5])(C[6a,6a]C[6a]2){1|C<4>,2|O<1>,3|C<3>,4|H<1>}	N[5,6a](C[5,6a,6a]C[6a,6a]N[5,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5]C[5]HH){3|H<1>,5|C<3>}	N[5,6a](C[5,6a,6a]C[6a,6a]N[5,6a])(C[6a]C[6a]O)(C[5]C[5]HH){3|C<3>,3|H<1>}	109.3860	0.000	1	109.3860	0.000	1	109.3860	0.000	1	109.3860	0.000	1	109.3860	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a,5a]	3:3:3:	3:3:4:	3:3:3:	N[5a,5a]-3:N[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:B[5a]-4:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]C){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(B[5a]C[5a,5a]CC){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>,4|C<4>}	108.0150	0.000	1	108.0150	0.000	1	108.0150	0.000	1	108.0150	0.000	1	108.0150	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:2:3:	3:3:3:	3:3:1:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]H){1|O<1>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H){3|C<3>}	110.1920	0.000	1	110.1920	0.000	1	110.1920	0.000	1	110.1920	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:2:3:	3:3:3:	3:3:4:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(N[5a]C[5a]C){2|C<3>,2|H<1>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	107.3210	0.000	1	107.3210	0.000	1	107.3210	0.000	1	107.3210	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	106.5020	0.000	1	106.3537	0.182	4	106.3537	0.182	4	106.3537	0.182	4	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>}	N[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	106.3043	0.509	3	106.3537	0.182	4	106.3537	0.182	4	106.3537	0.182	4	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:2:	3:3:3:	3:3:2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[6a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]){5|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C){1|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,5|C<3>}	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(N[5a]C[5a]){1|N<3>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]N){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	108.6660	0.000	1	108.6660	0.000	1	108.6660	0.000	1	108.6660	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:2:	3:4:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){1|N<2>,2|H<1>,2|N<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>}	110.1320	0.000	1	110.6900	0.623	2	110.6900	0.623	2	110.6900	0.623	2	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:2:	3:4:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:S[5a]-2:	C[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a])	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]B[5a]C[5a])(N[5a]C[5a]C)(S[5a]C[5a]){2|H<1>,3|N<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(B[5a]C[5a]N[5]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>}	111.2480	0.000	1	110.6900	0.623	2	110.6900	0.623	2	110.6900	0.623	2	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:2:	3:2:4:	C[5a,6a]-3:N[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:C-4:	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a]N[5a])(N[5a]N[5a]C)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(N[5a]N[5a])	N[5a](C[5a,5a]C[5a,6a]N[5a,5a])(N[5a]N[5a])(CH3)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a]N[5a])(N[5a]N[5a]C){1|H<1>,3|C<3>}	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(N[5a]N[5a]){1|C<4>,2|C<3>}	N[5a](C[5a,5a]C[5a,6a]N[5a,5a])(N[5a]N[5a])(CH3){3|C<3>}	104.2150	0.000	1	104.2150	0.000	1	104.2150	0.000	1	104.2150	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:2:	3:3:1:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|S<2>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	106.3750	0.000	1	106.3750	0.000	1	106.3750	0.000	1	106.3750	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a,5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	N[5a](C[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a]){1|H<1>,7|C<3>}	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	N[5a](C[5a,5a]C[5a,6a]N[5a,5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	110.4510	0.000	1	110.4510	0.000	1	110.4510	0.000	1	110.4510	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[5a]-3:N[5a,5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	C[5a,5a](C[5a]C[5a,6a]C[5a])(N[5a,5a]C[5a,6a]2)(N[5a]C[5a,6a]C){1|N<2>,1|N<3>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a]){1|C<4>,1|H<1>,6|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	108.7575	0.104	2	108.7575	0.011	2	108.7575	0.011	2	108.3378	0.963	5	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(N[5a]C[5a]C){2|C<3>,2|H<1>}	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	106.5940	0.000	1	106.5940	0.000	1	106.5940	0.000	1	108.3378	0.963	5	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<2>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CC[6a]HH){1|H<1>,5|C<3>}	108.6480	0.000	1	108.6480	0.000	1	108.7900	0.040	2	108.3378	0.963	5	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-4:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]C){1|C<4>,1|H<1>,2|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<2>,1|H<1>,4|C<3>}	108.9320	0.000	1	108.9320	0.000	1	108.7900	0.040	2	108.3378	0.963	5	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a,5a]	N[5a]	3:4:3:	3:3:3:	3:3:4:	N[5a,5a]-3:B[5a]-4:N[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C)	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(B[5a]N[5a,5a]CC)(N[5a]C[5a]C){2|C<3>,2|H<1>}	N[5a,5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<3>,4|C<4>}	N[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	105.5440	0.000	1	105.5440	0.000	1	105.5440	0.000	1	105.5440	0.000	1	107.7093	3.983	19	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a,5a]	3:3:2:	3:2:1:	3:3:2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H)	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){2|N<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){1|H<1>,1|N<3>}	106.9360	0.000	1	106.9360	0.000	1	106.9360	0.000	1	106.9360	0.000	1	107.8103	3.634	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a,5a]	3:3:2:	3:3:1:	3:3:2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]){3|C<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	109.7315	0.411	2	109.7315	0.169	2	109.7315	0.169	2	109.7315	0.169	2	107.8103	3.634	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a,5a]	3:3:2:	3:3:3:	3:3:2:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH)	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a])	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){2|N<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]N[5a]N)(NHH){1|C<3>,1|N<2>}	N[5a,5a](C[5a,5a]N[5a]2)(C[5a]N[5a]N)(N[5a]C[5a]){2|N<3>}	104.9570	0.000	1	104.9570	0.000	1	104.9570	0.000	1	104.9570	0.000	1	107.8103	3.634	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a,5a]	3:3:2:	3:3:3:	3:3:3:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	C[5a,5a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[6a])(N[5a]C[5a]){2|H<1>,4|C<3>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,6|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){2|H<1>,3|C<3>}	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	108.6770	0.000	1	107.8103	3.634	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a,5a]	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a,5a]-3:	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a])	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){4|C<3>}	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO){2|H<1>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])2(C[5a,5a]C[5a]N[5a]){3|H<1>,5|C<3>}	106.8290	0.000	1	106.8290	0.000	1	106.8290	0.000	1	106.8290	0.000	1	107.8103	3.634	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[5a,5a]-3:	C[5a,5a]-3:B[5a]-3:C[6a]-3:	C[5a,5a]-3:B[5a]-3:C[6a]-3:	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2){8|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	138.4325	0.565	2	138.4325	0.319	2	138.4325	0.319	2	138.4325	0.319	2	138.1717	0.364	3	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,5a]	N[5a]	N[5a]	3:3:3:	3:4:3:	3:4:3:	N[5a]-3:N[5a]-3:C[5a,5a]-3:	C[5a,5a]-3:B[5a]-4:C[6a]-3:	C[5a,5a]-3:B[5a]-4:C[6a]-3:	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a]Br)(C[6a]C[6a]2)	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a]Br)(C[6a]C[6a]2)	C[5a,5a](N[5a]B[5a]C[6a])2(C[5a,5a]N[5a]2){2|Br<1>,8|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a]Br)(C[6a]C[6a]2){1|B<4>,1|N<3>,2|C<4>,6|C<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(B[5a]C[6a]N[5a]Br)(C[6a]C[6a]2){1|B<4>,1|N<3>,2|C<4>,6|C<3>}	137.6500	0.000	1	137.6500	0.000	1	137.6500	0.000	1	137.6500	0.000	1	138.1717	0.364	3	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,2|H<1>,6|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,6|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	107.2235	0.573	2	107.1022	0.144	6	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,3|H<1>,6|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){2|C<4>,2|N<3>,3|C<3>,3|H<1>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	106.7490	0.000	1	107.1022	0.144	6	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|C<4>,4|H<1>,5|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){2|C<4>,2|H<1>,2|N<3>,4|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	106.7770	0.000	1	107.1022	0.144	6	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,8|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|H<1>,2|C<4>,2|N<3>,4|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	107.3200	0.187	2	107.1022	0.144	6	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]N[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]C[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|N<2>,2|H<1>,6|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]N[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,4|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	107.0240	0.000	1	107.0240	0.000	1	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){2|H<1>,6|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]C[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|N<3>,4|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	107.1550	0.000	1	107.1550	0.000	1	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6,6a]	N[5a,6,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6,6,6a]-4:N[5a,6,6a]-3:N[5a]-3:	B[6,6,6a]-4:C[5a,6,6a]-3:C[5a]-3:	C[5a,6,6a]-3:C[5a]-3:C-4:	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C)	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]O[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3)	C[5a,6,6a](B[6,6,6a]N[5a,6,6a]O[6,6]C[6a])(N[5a,6,6a]B[6,6,6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	N[5a,6,6a](B[6,6,6a]C[5a,6,6a]O[6,6]C[6a])(C[5a,6,6a]B[6,6,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	N[5a](C[5a,6,6a]N[5a,6,6a]B[6,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	107.6965	0.173	2	107.6965	0.030	2	107.2185	0.148	10	107.2185	0.148	10	107.2185	0.148	10	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,5a]	N[5a,6]	3:3:3:	3:3:3:	3:4:3:	N[5a,5a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a,6]-3:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6])	N[5a,6](C[5a,6]N[5a,5a]C[6])(B[5a]C[5a,5a]Cl2)(C[6]C[6]H)	C[5a,6](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){2|Cl<1>,2|H<1>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]B[5a]C[5a])(C[5a,6]N[5a,6]C[6]){2|Cl<1>,3|H<1>,4|C<3>}	N[5a,6](C[5a,6]N[5a,5a]C[6])(B[5a]C[5a,5a]Cl2)(C[6]C[6]H){2|H<1>,3|C<3>}	109.6660	0.000	1	109.6660	0.000	1	109.6660	0.000	1	109.6660	0.000	1	109.6660	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:2:	3:3:2:	3:3:3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[6]C[6a]C[6])(N[5a]C[5a,6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|C<4>,1|N<2>,4|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[6]C[6a]C[6])(N[5a]C[5a,6]){1|H<1>,1|N<2>,4|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C){1|H<1>,3|C<3>}	106.5520	0.385	2	106.5520	0.148	2	106.5520	0.148	2	106.5520	0.148	2	106.7543	1.149	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:2:	3:3:4:	3:2:3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	N[5a,6](C[5a,6]N[5a,6]N[6])(N[5a]C[5a,6])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(N[5a]C[5a,6])(C[6]C[6]C){1|C<3>,1|N<3>,2|C<4>}	105.5080	0.000	1	105.5080	0.000	1	105.5080	0.000	1	105.5080	0.000	1	106.7543	1.149	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:C[6]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]C[6])	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H)	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a,6]C[5a,6]C[6])(C[6]C[6a]C[6]){2|H<1>,7|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H){1|H<1>,6|C<3>}	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a,6]C[5a]C[6])(C[6]C[6]H){2|H<1>,5|C<3>}	105.8970	0.000	1	105.8970	0.000	1	105.8970	0.000	1	105.8970	0.000	1	106.7543	1.149	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:3:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:C[6]-3:	B[5,6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]B[5,6])(N[5a,6]C[5a]C[6])(C[6]C[6]H)	N[5a,6](B[5,6]C[5,6a]O[5]O[6])(C[5a,6]C[6,6a]C[5a])(C[5a,6]N[5a,6]C[6])	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]C[6]H)	C[5a,6](N[5a,6]C[5a,6]B[5,6])(N[5a,6]C[5a]C[6])(C[6]C[6]H){2|O<2>,3|C<3>,3|H<1>}	N[5a,6](B[5,6]C[5,6a]O[5]O[6])(C[5a,6]C[6,6a]C[5a])(C[5a,6]N[5a,6]C[6]){1|B<3>,2|H<1>,6|C<3>}	N[5a,6](C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]C[6]H){1|B<4>,2|C<3>,2|H<1>}	108.0085	0.281	2	108.0085	0.079	2	108.0085	0.079	2	108.0085	0.079	2	106.7543	1.149	6	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:2:	3:3:3:	3:2:4:	N[5a,6]-3:N[5a]-3:N[6]-2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6])	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]N)	N[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]N){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CH3){1|N<2>,2|C<3>}	106.8530	0.000	1	106.8530	0.000	1	106.8530	0.000	1	106.8530	0.000	1	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,4|H<1>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	107.0405	0.489	2	107.0405	0.239	2	107.0687	0.109	4	107.0687	0.109	4	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,3|H<1>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	106.8910	0.000	1	106.8910	0.000	1	107.0687	0.109	4	107.0687	0.109	4	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|N<3>,3|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]N)(C[6]C[6]H){1|C<3>,4|H<1>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	107.3030	0.000	1	107.3030	0.000	1	107.0687	0.109	4	107.0687	0.109	4	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:3:	C[6,6a]-3:N[5a,6]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6])	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C[6a]){1|H<1>,8|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[6,6a]N[5a])(C[6]C[6a]C[6]){1|H<1>,1|I<1>,7|C<3>}	N[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2){3|H<1>,7|C<3>}	108.8900	0.726	3	108.8900	0.527	3	108.8900	0.527	3	108.8900	0.527	3	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6]-3:C[6,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	N[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]N[6])(C[5a]C[5a]Rh)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|Rh<6>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]N[6])(C[5a]C[5a]Rh){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|Rh<6>,3|C<3>}	105.1820	0.000	1	105.1820	0.000	1	104.2860	1.606	2	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[5a,6]-3:C[6,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	N[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]N[6])(C[5a]C[5a]Ru)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|Ru<8>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[6,6]C[6,6]N[6])(C[5a]C[5a]Ru){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]HH){1|Ru<8>,3|C<3>}	103.3900	0.000	1	103.3900	0.000	1	104.2860	1.606	2	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	106.3220	0.000	1	106.3220	0.000	1	106.6150	0.092	3	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	106.5950	0.000	1	106.5950	0.000	1	106.6150	0.092	3	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[6]-3:N[5a]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C)	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]I)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]C[6])(N[5a]C[5a]C){1|I<1>,1|N<2>,2|H<1>,3|C<3>}	N[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]I){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|I<1>,3|C<3>}	106.9280	0.000	1	106.9280	0.000	1	106.6150	0.092	3	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]C)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]Pd)(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]C){1|Pd<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]Pd)(C[6]C[6]H){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|Pd<4>,1|C<4>,4|C<3>}	106.0560	0.000	1	106.0560	0.000	1	107.1700	1.450	4	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Pd)(CC[6a]HH)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H){1|Pd<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C[6a])(C[6]C[6]H){1|Pd<4>,1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Pd)(CC[6a]HH){1|H<1>,3|C<3>}	107.6480	0.000	1	107.6480	0.000	1	107.1700	1.450	4	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]Pd)(C[6]C[6]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a]C)(C[6]C[6]H){1|Pd<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]Pd)(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|Pd<4>,1|H<1>,4|C<3>}	107.4880	1.636	2	107.4880	2.677	2	107.1700	1.450	4	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:C[6]-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]C)(C[6]C[6]C)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]C[5a]C)(C[6]C[6]C){2|H<1>,3|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<2>,1|H<1>,2|C<3>}	106.6040	0.000	1	106.6040	0.000	1	106.6040	0.000	1	106.3701	1.958	10	106.9722	1.983	18	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6a]	N[5a,6]	3:3:3:	3:3:3:	3:4:3:	N[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:B[5a]-4:C[6]-3:	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H)	N[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]B[5a]C[6a])(C[6a]C[6a]O)	N[5a,6](C[5a,6]N[5a,6a]C[6])(B[5a]C[5a,6a]FF)(C[6]C[6]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5a]C[6])(C[6]C[6]H){1|O<1>,2|F<1>,2|H<1>,3|C<3>}	N[5a,6a](C[5a,6]N[5a,6]C[6])(C[5a,6a]B[5a]C[6a])(C[6a]C[6a]O){2|F<1>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6]N[5a,6a]C[6])(B[5a]C[5a,6a]FF)(C[6]C[6]H){2|H<1>,3|C<3>}	110.6230	0.074	2	110.6230	0.005	2	110.6230	0.005	2	110.6230	0.005	2	110.3972	0.089	4	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6]	N[5a,6a]	N[5a,6]	3:3:3:	3:3:3:	4:3:3:	N[5a,6a]-3:N[5a,6]-3:C[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6a]-3:	B[5,5a]-4:C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5,5a]C[6])(C[6]C[6]H)	N[5a,6a](C[5a,6a]B[5,5a]C[6a])(C[5a,6]N[5a,6]C[6])(C[6a]C[6a]O)	N[5a,6](B[5,5a]C[5a,6a]O[5]2)(C[5a,6]N[5a,6a]C[6])(C[6]C[6]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(N[5a,6]B[5,5a]C[6])(C[6]C[6]H){1|O<1>,2|H<1>,2|O<2>,3|C<3>}	N[5a,6a](C[5a,6a]B[5,5a]C[6a])(C[5a,6]N[5a,6]C[6])(C[6a]C[6a]O){2|O<2>,3|C<3>,3|H<1>}	N[5a,6](B[5,5a]C[5a,6a]O[5]2)(C[5a,6]N[5a,6a]C[6])(C[6]C[6]H){2|C<4>,2|H<1>,3|C<3>}	110.1715	0.243	2	110.1715	0.059	2	110.1715	0.059	2	110.1715	0.059	2	110.3972	0.089	4	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a,6a]	N[5a,6a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[5a]-3:C-4:	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3)	C[5a,6a,6a](B[3x6a]C[5a,6a,6a]N[5,6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|N<3>,2|H<1>,6|C<3>}	N[5a,6a,6a](B[3x6a]N[5a,6a,6a]C[5,6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	106.5580	0.000	1	106.5580	0.000	1	106.9470	0.303	2	106.9470	0.303	2	106.9470	0.303	2	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a,6a]	N[5a,6a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[3x6a]-4:N[5a,6a,6a]-3:N[5a]-3:	B[3x6a]-4:C[5a,6a,6a]-3:C[5a]-3:	C[5a,6a,6a]-3:C[5a]-3:C-4:	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C)	N[5a,6a,6a](B[3x6a]C[5,6a,6a]N[6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3)	C[5a,6a,6a](B[3x6a]N[5,6a,6a]C[6a,6a]C[6a])(N[5a,6a,6a]B[3x6a]C[5a])(N[5a]C[5a]C){1|C<2>,1|N<3>,2|H<1>,5|C<3>}	N[5a,6a,6a](B[3x6a]C[5,6a,6a]N[6a,6a]C[6a])(C[5a,6a,6a]B[3x6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,5|C<3>}	N[5a](C[5a,6a,6a]N[5a,6a,6a]B[3x6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	107.3360	0.000	1	107.3360	0.000	1	106.9470	0.303	2	106.9470	0.303	2	106.9470	0.303	2	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5,5a]	N[5a,6a]	3:3:3:	3:3:3:	3:4:3:	N[5,5a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5a,6a]-3:B[5a]-4:C[6a]-3:	C[5a,6a](N[5,5a]C[5,5a]C[5])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H)	N[5,5a](C[5a,6a]N[5a,6a]C[6a])(C[5,5a]B[5a]N[5])(C[5]C[5]H)	N[5a,6a](C[5a,6a]N[5,5a]C[6a])(B[5a]C[5,5a]CC)(C[6a]N[6a]O)	C[5a,6a](N[5,5a]C[5,5a]C[5])(N[5a,6a]B[5a]C[6a])(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>,2|N<3>,2|O<1>}	N[5,5a](C[5a,6a]N[5a,6a]C[6a])(C[5,5a]B[5a]N[5])(C[5]C[5]H){2|C<3>,2|H<1>,3|C<4>}	N[5a,6a](C[5a,6a]N[5,5a]C[6a])(B[5a]C[5,5a]CC)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	107.1820	0.515	2	107.1820	0.265	2	107.1820	0.265	2	107.1820	0.265	2	107.1820	0.265	2	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O){3|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	106.5580	0.000	1	107.0207	0.165	3	107.0207	0.165	3	107.0207	0.165	3	107.0207	0.165	3	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H){1|O<1>,2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O){3|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	107.2520	0.089	2	107.0207	0.165	3	107.0207	0.165	3	107.0207	0.165	3	107.0207	0.165	3	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:2:	3:3:2:	3:3:3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[5a,6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a]C[6a])(N[6a]C[5a,6a]){1|O<1>,2|N<3>,3|C<3>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	104.7690	0.000	1	104.7690	0.000	1	104.7690	0.000	1	104.7690	0.000	1	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:2:	3:3:3:	3:3:1:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O){3|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	107.4990	0.000	1	107.4990	0.000	1	107.4990	0.000	1	107.4990	0.000	1	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	107.1430	0.000	1	107.1430	0.000	1	107.2130	0.010	2	107.0553	0.079	3	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(CC[6a]HH)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|S<2>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,1|S<2>,2|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(CC[6a]HH){1|H<1>,2|C<3>}	107.2830	0.000	1	107.2830	0.000	1	107.2130	0.010	2	107.0553	0.079	3	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(C[5]C[5]2H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<3>,1|O<1>,1|S<2>,2|H<1>,3|C<4>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(C[5]C[5]2H){2|C<3>,2|C<4>,5|H<1>}	106.7400	0.000	1	106.7400	0.000	1	106.7400	0.000	1	107.0553	0.079	3	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:2:	3:3:1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]O)(N[5a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]C)(N[5a]C[5a]H){1|O<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]O)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	104.2860	0.000	1	104.2860	0.000	1	104.2860	0.000	1	104.2860	0.000	1	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N)(N[5a]C[5a,6a]H)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N)(N[5a]C[5a,6a]H){1|O<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]O){1|N<3>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	107.0200	0.000	1	107.0200	0.000	1	107.0200	0.000	1	108.0539	0.386	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]H){1|N<2>,1|O<1>,2|C<3>,3|H<1>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	107.4960	0.000	2	107.4960	0.000	2	108.1479	0.309	11	108.0539	0.386	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|H<1>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	108.4456	0.455	7	108.4456	0.207	7	108.1479	0.309	11	108.0539	0.386	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[5])(C[6a]C[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	107.7580	0.264	2	107.7580	0.070	2	108.1479	0.309	11	108.0539	0.386	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	105.5530	0.133	2	105.5530	0.018	2	105.5530	0.018	2	106.2344	0.640	5	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	C[6a,6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CC[6a]HH)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]C){3|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CC[6a]HH){1|H<1>,3|C<3>}	106.2815	0.018	2	106.2815	0.000	2	106.2815	0.000	2	106.2344	0.640	5	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	3:3:3:	3:3:4:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(CH3)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(CH3){1|H<1>,3|C<3>}	107.5030	0.000	1	107.5030	0.000	1	107.5030	0.000	1	106.2344	0.640	5	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	3:3:3:	4:3:3:	3:3:4:	N[5a,6a]-3:Ge[6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](N[5a,6a]B[6a]C[5a])(Ge[6a]C[5a,6a]Cl)(N[5a]C[5a]C)	N[5a,6a](B[6a]N[5a,6a]C[6a]2)(C[5a,6a]Ge[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]Ge[6a])(C[5a]C[5a]H)(CC3)	C[5a,6a](N[5a,6a]B[6a]C[5a])(Ge[6a]C[5a,6a]Cl)(N[5a]C[5a]C){2|C<3>,2|H<1>,2|N<3>}	N[5a,6a](B[6a]N[5a,6a]C[6a]2)(C[5a,6a]Ge[6a]N[5a])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,6|C<3>}	N[5a](C[5a,6a]N[5a,6a]Ge[6a])(C[5a]C[5a]H)(CC3){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	107.1935	0.327	2	107.1935	0.107	2	107.1935	0.107	2	107.1935	0.107	2	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]B[5])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|O<2>,3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|B<3>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|B<4>,1|C<3>,1|H<1>,1|N<3>}	107.1760	0.000	1	107.1760	0.000	1	106.9117	0.090	12	106.9117	0.090	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|Cl<1>,2|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>,1|N<3>}	107.2610	0.000	1	107.2610	0.000	1	106.9117	0.090	12	106.9117	0.090	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a]B[5])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|B<3>,2|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]B[5])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,2|O<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	106.5150	0.000	1	106.5150	0.000	1	106.9117	0.090	12	106.9117	0.090	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a]P)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]H)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|P<3>,2|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]P)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|N<3>,2|H<1>}	107.1000	0.000	1	107.1000	0.000	1	106.9117	0.090	12	106.9117	0.090	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]O)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){1|O<2>,2|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]O)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|O<2>}	106.9150	0.265	7	106.9150	0.070	7	106.9117	0.090	12	106.9117	0.090	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a]	4:3:3:	4:3:3:	3:3:4:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	C[5a,6a](B[6a]N[5a,6a]C[6a]P)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){3|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]H)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|P<3>,2|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|H<1>,1|N<3>,1|P<3>}	106.4830	0.000	1	106.4830	0.000	1	106.9117	0.090	12	106.9117	0.090	12	107.1045	1.019	37	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	3:3:2:	3:3:2:	3:3:2:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a,6a])	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a])	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]O)(N[5a]N[5a])	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[6a]N[5a])(N[6a]C[6a,6a]){1|O<1>,4|C<3>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]O)(N[5a]N[5a]){3|C<3>}	102.5220	0.000	1	102.5220	0.000	1	102.5220	0.000	1	102.5220	0.000	1	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	3:3:2:	3:4:3:	3:3:3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	106.6490	0.000	1	107.0580	0.335	2	107.3367	0.305	4	107.3367	0.305	4	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	3:3:2:	3:4:3:	3:3:3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	107.4670	0.000	1	107.0580	0.335	2	107.3367	0.305	4	107.3367	0.305	4	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	3:3:2:	3:4:3:	3:3:3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|H<1>,1|I<1>,1|O<2>,2|C<3>,2|C<4>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	107.2490	0.000	1	107.6155	0.269	2	107.3367	0.305	4	107.3367	0.305	4	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	3:3:2:	3:4:3:	3:3:3:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a])	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]O)	C[5a,6a](N[5a,6a]C[5a]C[6a])(N[5a]C[5a]C[5])(N[6a]C[6a]){1|C<4>,1|I<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]C[5a]H){1|I<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	107.9820	0.000	1	107.6155	0.269	2	107.3367	0.305	4	107.3367	0.305	4	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){2|N<3>,7|C<3>}	105.8260	0.000	1	105.8260	0.000	1	105.8260	0.000	1	105.8260	0.000	1	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	4:3:3:	3:3:3:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a,6a](B[6a]N[5a,6a]C[6a]F)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|F<1>,2|N<3>,7|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,2|C<4>,7|C<3>}	N[5a,6a](B[6a]N[5a,6a]C[6a]F)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	107.2760	0.098	2	107.2760	0.010	2	107.2027	0.021	3	107.2027	0.021	3	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a,6a]	N[5a]	N[5a,6a]	4:3:3:	3:3:3:	4:3:3:	B[6a]-4:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-4:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](B[6a]N[5a,6a]C[6a]Cl)(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){1|Cl<1>,9|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|Cl<1>,1|B<4>,1|N<3>,2|C<4>,6|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a]Cl)(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){1|Cl<1>,2|N<3>,7|C<3>}	107.0560	0.000	1	107.0560	0.000	1	107.2027	0.021	3	107.2027	0.021	3	106.5892	2.681	9	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a,6]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5,5a,6]-3:N[5a]-3:O-1:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O){1|Si<4>,1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.5920	0.000	1	106.5920	0.000	1	106.5920	0.000	1	106.5920	0.000	1	106.5920	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H){4|C<3>}	103.8930	0.000	1	103.8930	0.000	1	103.8930	0.000	1	103.8930	0.000	1	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]HH)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]HH){1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.2450	0.000	1	106.2450	0.000	1	106.2450	0.000	1	106.2450	0.000	1	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.7750	0.000	1	105.7750	0.000	1	105.7750	0.000	1	105.7750	0.000	1	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5,5a]-3:N[5a]-3:O-1:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O)	N[5,5a](C[5,6]C[6,6a]O[5,6]H)(N[5,5a]C[5,6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(CH3)	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5,5a](C[5,6]C[6,6a]O[5,6]H)(N[5,5a]C[5,6]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5,5a]O)2(CH3){2|C<4>}	106.8870	0.000	1	106.8870	0.000	1	106.8870	0.000	1	106.8870	0.000	1	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5,5a]-3:N[5a]-3:N-2:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<2>}	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	103.4850	0.000	1	103.4850	0.000	1	103.4850	0.000	1	103.4850	0.000	1	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:3:	3:3:2:	3:2:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|H<1>,2|N<3>}	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	104.1507	0.357	3	103.9572	0.453	6	103.9572	0.453	6	103.9572	0.453	6	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:3:	3:3:2:	3:2:1:	N[5,5a]-3:N[5a]-3:N-3:	C[5,5a]-3:C[5a]-3:N[5]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH)	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5])	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H)	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	N[5,5a](C[5,5a]N[5a]N[5])(C[5a]N[5a]N)(N[5]C[5]){1|N<3>,2|H<1>}	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	103.7637	0.944	3	103.9572	0.453	6	103.9572	0.453	6	103.9572	0.453	6	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:4:	3:3:4:	3:3:3:	N[5,5a]-3:N[5a]-3:C-4:	C[5,5a]-3:C[5a]-3:C[5]-4:	Ge[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3)	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH)	N[5a](Ge[5a]C[5,5a]Cr)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3){1|Cr<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH){1|Cr<6>,1|C<3>,1|C<4>,2|H<1>}	N[5a](Ge[5a]C[5,5a]Cr)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,3|C<4>}	110.5650	0.000	1	110.5650	0.000	1	110.6510	0.015	2	110.6510	0.015	2	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:4:	3:3:4:	3:3:3:	N[5,5a]-3:N[5a]-3:C-4:	C[5,5a]-3:C[5a]-3:C[5]-4:	Ge[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3)	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH)	N[5a](Ge[5a]C[5,5a]Mo)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]Ge[5a]C[6a])(CC3){1|Mo<6>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5,5a](C[5,5a]Ge[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH){1|Mo<6>,1|C<3>,1|C<4>,2|H<1>}	N[5a](Ge[5a]C[5,5a]Mo)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,3|C<4>}	110.7370	0.000	1	110.7370	0.000	1	110.6510	0.015	2	110.6510	0.015	2	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5,5a]	N[5a]	3:3:4:	3:3:4:	4:3:3:	N[5,5a]-3:N[5a]-3:C-4:	C[5,5a]-3:C[5a]-3:C[5]-4:	B[5a]-4:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3)	N[5,5a](C[5,5a]B[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH)	N[5a](B[5a]C[5,5a]C[6a]F)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]B[5a]C[6a])(CC3){1|C<4>,1|F<1>,1|N<3>,2|H<1>,3|C<3>}	N[5,5a](C[5,5a]B[5a]N[5])(C[5a]N[5a]C)(C[5]C[5]HH){1|C<4>,1|F<1>,2|C<3>,2|H<1>}	N[5a](B[5a]C[5,5a]C[6a]F)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|N<3>,3|C<4>,4|C<3>}	109.5990	0.000	1	109.5990	0.000	1	109.5990	0.000	1	109.5990	0.000	1	105.7806	7.271	14	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.6820	0.000	1	106.3250	0.157	3	106.3250	0.157	3	106.0704	0.227	5	106.0704	0.227	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.3940	0.000	1	106.3250	0.157	3	106.3250	0.157	3	106.0704	0.227	5	106.0704	0.227	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.8990	0.000	1	106.3250	0.157	3	106.3250	0.157	3	106.0704	0.227	5	106.0704	0.227	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.9190	0.000	1	105.6885	0.106	2	105.6885	0.106	2	106.0704	0.227	5	106.0704	0.227	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.4580	0.000	1	105.6885	0.106	2	105.6885	0.106	2	106.0704	0.227	5	106.0704	0.227	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a,6]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6]C[5a,6]C[6])2(H)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6]S)	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6]S)	C[5a](N[5a,6]C[5a,6]C[6])2(H){2|S<2>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6]S){2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6]S){2|H<1>,3|C<3>}	106.7750	0.000	1	106.7750	0.000	1	106.7750	0.000	1	106.7750	0.000	1	106.7750	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|O<2>,2|C<3>,4|H<1>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	102.3350	0.000	1	102.8710	0.226	3	102.8710	0.226	3	102.8710	0.226	3	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|S<2>,2|C<3>,4|H<1>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	103.1390	0.143	2	102.8710	0.226	3	102.8710	0.226	3	102.8710	0.226	3	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:2:3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|O<2>,3|C<3>,3|H<1>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC){1|C<3>,1|C<4>}	102.4400	0.000	1	102.4400	0.000	1	102.4400	0.000	1	102.4400	0.000	1	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:2:4:	N[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	N[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3){2|C<3>}	106.5250	0.000	1	106.5250	0.000	1	106.5250	0.000	1	104.5005	8.197	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:2:4:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCHH)	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCHH){1|C<3>,1|C<4>}	102.4760	0.000	1	102.4760	0.000	1	102.4760	0.000	1	104.5005	8.197	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:N[5]-3:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]N[5])(H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(C[5a]N[5a]H)	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(N[5]C[5]2)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]N[5])(H){1|H<1>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]C[6])(C[5a]N[5a]H){1|N<3>,3|C<3>,3|H<1>}	N[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(N[5]C[5]2){2|C<4>,2|H<1>,4|C<3>}	105.5480	0.000	1	105.5480	0.000	1	105.5480	0.000	1	105.1615	0.112	4	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|S<4>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	104.9130	0.000	1	104.9130	0.000	1	104.9130	0.000	1	105.1615	0.112	4	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	104.8510	0.000	1	104.8510	0.000	1	104.8510	0.000	1	105.1615	0.112	4	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N){1|N<3>,1|O<1>,4|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	105.3340	0.000	1	105.3340	0.000	1	105.3340	0.000	1	105.1615	0.112	4	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	4:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O)	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H)	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H){1|O<1>,2|H<1>,3|C<4>}	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2{1|C<3>,2|H<1>,5|C<4>}	104.9990	0.211	2	104.9990	0.044	2	104.9990	0.044	2	104.9990	0.044	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	106.1370	0.000	1	106.1370	0.000	1	105.9026	0.401	5	105.9026	0.401	5	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|O<1>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	104.8970	0.000	1	104.8970	0.000	1	105.9026	0.401	5	105.9026	0.401	5	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.1900	0.000	1	105.9620	0.104	2	105.9026	0.401	5	105.9026	0.401	5	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.7340	0.000	1	105.9620	0.104	2	105.9026	0.401	5	105.9026	0.401	5	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|O<1>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.5550	0.000	1	106.5550	0.000	1	105.9026	0.401	5	105.9026	0.401	5	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6,6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(C[5a]N[5a]O){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	105.6220	0.000	1	105.6220	0.000	1	105.6220	0.000	1	105.5315	0.016	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.4410	0.000	1	105.4410	0.000	1	105.4410	0.000	1	105.5315	0.016	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	N[5a,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.5460	0.103	2	105.5460	0.011	2	105.5460	0.011	2	105.2363	0.293	3	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	104.6170	0.000	1	104.6170	0.000	1	104.6170	0.000	1	105.2363	0.293	3	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	4:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6,6]-4:N[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O)	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|N<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2{1|C<3>,2|H<1>,5|C<4>}	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	106.1000	0.000	1	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5a,6]-3:N[5a]-3:N-2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){1|H<1>,2|N<2>}	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])(H){2|N<2>}	103.1970	0.000	1	102.9850	0.090	2	102.9850	0.090	2	102.9850	0.090	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:2:	3:3:2:	3:2:1:	N[5a,6]-3:N[5a]-3:N-2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){1|N<2>,2|H<1>}	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])(H){2|N<2>}	102.7730	0.000	1	102.9850	0.090	2	102.9850	0.090	2	102.9850	0.090	2	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:2:	3:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:N-2:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)(NC)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]N)(N[6]C[6]C)	N[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]N)(CC[6a]HH)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]C[5a]C)(NC){1|C<3>,1|O<1>,2|C<4>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]N)(N[6]C[6]C){1|O<1>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]N)(CC[6a]HH){1|C<3>,1|N<3>}	104.0050	0.000	1	104.0050	0.000	1	104.0050	0.000	1	104.0050	0.000	1	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6]	N[5a]	3:3:3:	3:3:4:	3:3:4:	N[5a,6]-3:C[6a]-3:N[5a]-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)(N[5a]C[5a]C)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(B[6]N[5a,6]FF)	N[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]O)(CH3)	C[5a](N[5a,6]C[5a,6]B[6])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,1|O<1>,2|F<1>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[6a]N[5a])(B[6]N[5a,6]FF){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]O)(CH3){1|B<4>,3|C<3>}	110.3150	0.000	1	110.3150	0.000	1	110.3150	0.000	1	110.3150	0.000	1	104.9397	2.898	27	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6a]	N[5a]	3:3:1:	3:3:3:	3:2:4:	N[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	N[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CCHH)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CCHH){2|C<3>}	102.3837	0.300	3	102.3837	0.090	3	102.3837	0.090	3	102.3837	0.090	3	103.4180	2.098	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a,6a]	N[5a]	3:3:3:	3:3:2:	3:2:1:	N[5a,6a]-3:N[5a]-3:N-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|H<1>,1|N<2>,1|O<1>}	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(H){2|N<2>}	104.9695	0.432	2	104.9695	0.187	2	104.9695	0.187	2	104.9695	0.187	2	103.4180	2.098	5	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a,6]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){2|C<3>,3|H<1>}	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	108.3300	0.000	1	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]N[5a]H)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|H<1>}	102.4000	0.000	1	102.4000	0.000	1	102.4000	0.000	1	102.4000	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	103.6987	0.572	3	104.0478	0.705	4	103.9231	0.272	12	103.9231	0.272	12	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	105.0950	0.000	1	104.0478	0.705	4	103.9231	0.272	12	103.9231	0.272	12	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>}	103.8607	0.334	8	103.8607	0.112	8	103.9231	0.272	12	103.9231	0.272	12	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	102.4225	0.438	6	102.4225	0.192	6	102.4268	0.378	9	102.4901	0.376	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	102.4353	1.016	3	102.4353	1.031	3	102.4268	0.378	9	102.4901	0.376	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH)	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|O<2>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH){1|H<1>}	103.0600	0.000	1	103.0600	0.000	1	103.0600	0.000	1	102.4901	0.376	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	103.2240	0.093	4	103.2240	0.009	4	103.2194	0.007	5	103.2194	0.007	5	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|H<1>}	103.2010	0.000	1	103.2010	0.000	1	103.2194	0.007	5	103.2194	0.007	5	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN){1|H<1>}	103.1510	0.000	1	103.1510	0.000	1	103.1510	0.000	1	103.1510	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:3:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|N<3>}	101.6270	0.000	1	101.6270	0.000	1	101.6270	0.000	1	101.6270	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:3:	3:2:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a](N[5a]N[5a]C)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO)	C[5a](N[5a]N[5a]C)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO){1|C<3>}	100.7633	1.215	4	100.7633	1.477	4	100.7633	1.477	4	100.7633	1.477	4	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:3:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	101.6947	0.380	3	101.6947	0.145	3	101.5598	0.169	4	101.5598	0.169	4	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:3:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	101.1550	0.000	1	101.1550	0.000	1	101.5598	0.169	4	101.5598	0.169	4	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	102.9050	0.041	3	102.9050	0.002	3	102.9050	0.002	3	102.9050	0.002	3	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:4:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]HH)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]HH){1|H<1>,1|N<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH){1|C<4>}	102.7750	0.000	1	102.7750	0.000	1	102.7750	0.000	1	103.8130	0.810	3	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:4:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:Ge-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(GeN[5a]NN)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O){1|O<2>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(GeN[5a]NN){1|C<3>,1|O<2>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|Ge<4>,2|C<3>,2|H<1>}	104.3320	0.057	2	104.3320	0.003	2	104.3320	0.003	2	103.8130	0.810	3	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:2:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CHHN)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CHHN){1|C<4>,1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN){1|C<4>}	104.0070	0.000	1	104.0070	0.000	1	104.0070	0.000	1	104.0070	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|S<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	109.6250	0.000	1	109.7493	0.299	14	109.7493	0.299	14	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	109.7607	0.593	12	109.7493	0.299	14	109.7493	0.299	14	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6]H)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	109.7370	0.000	1	109.7493	0.299	14	109.7493	0.299	14	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)2(H){1|C<2>,1|O<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	109.2335	0.112	4	109.2650	0.014	5	109.2650	0.014	5	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)2(H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)2(H){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	109.3910	0.000	1	109.2650	0.014	5	109.2650	0.014	5	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]H)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|F<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|F<1>,1|H<1>,2|C<3>}	106.6690	0.000	1	107.0420	0.278	2	107.0420	0.278	2	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]H)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){2|C<3>,2|H<1>}	107.4150	0.000	1	107.0420	0.278	2	107.0420	0.278	2	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	105.5280	0.167	2	105.5280	0.028	2	105.5280	0.028	2	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	106.5020	0.000	1	106.5020	0.000	1	106.4740	0.002	2	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)2(S)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	106.4460	0.000	1	106.4460	0.000	1	106.4740	0.002	2	108.8361	2.347	25	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	105.8610	0.000	1	105.8610	0.000	1	105.8610	0.000	1	105.8610	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	109.9710	0.000	1	109.9710	0.000	1	109.9710	0.000	1	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3){2|C<3>,2|H<1>}	107.1910	0.000	1	107.1910	0.000	1	106.7608	0.057	20	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){2|C<3>,2|H<1>}	106.6923	0.228	15	106.6923	0.052	15	106.7608	0.057	20	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){2|C<3>,2|H<1>}	106.9330	0.000	1	106.9330	0.000	1	106.7608	0.057	20	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	106.7850	0.000	1	106.7850	0.000	1	106.7608	0.057	20	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|H<1>,2|C<3>}	106.9570	0.000	1	106.9570	0.000	1	106.7608	0.057	20	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3){1|H<1>,2|C<3>}	106.9660	0.000	1	106.9660	0.000	1	106.7608	0.057	20	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	105.1540	0.000	1	105.1540	0.000	1	105.1540	0.000	1	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|H<1>}	106.2243	0.136	6	106.2243	0.019	6	106.1815	0.027	8	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){2|H<1>}	106.0530	0.231	2	106.0530	0.053	2	106.1815	0.027	8	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)2(CH3){2|H<1>}	107.2470	0.035	2	107.2470	0.001	2	107.2470	0.001	2	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(CCCH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[5a]N[5a]O)2(CCCH){1|C<4>,1|H<1>}	106.4210	0.000	1	106.4210	0.000	1	106.2975	0.111	4	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.3815	0.469	2	106.2563	0.157	3	106.2975	0.111	4	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.0060	0.000	1	106.2563	0.157	3	106.2975	0.111	4	106.6521	0.517	36	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O){2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|C<3>}	101.8003	0.414	3	101.8003	0.171	3	101.8003	0.171	3	101.8003	0.171	3	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:2:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(CH3)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]C)(O){2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(CH3){1|C<3>}	101.3030	0.021	2	101.3030	0.000	2	101.3030	0.000	2	101.3030	0.000	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	103.6477	0.276	3	103.6477	0.076	3	103.7095	0.066	4	103.7095	0.066	4	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,4|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	103.8950	0.000	1	103.8950	0.000	1	103.7095	0.066	4	103.7095	0.066	4	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a,5a]C)2(O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	108.2351	0.729	21	108.2351	0.532	21	108.2351	0.532	21	105.9524	10.730	32	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	102.5830	0.262	2	102.5830	0.068	2	102.5830	0.068	2	105.9524	10.730	32	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[6a]N[5a])2(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])2(O){4|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	101.3748	0.386	9	101.3748	0.149	9	101.3748	0.149	9	105.9524	10.730	32	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	104.2160	0.000	1	104.2160	0.000	1	104.2160	0.000	1	103.5530	0.879	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	102.8900	0.000	1	102.8900	0.000	1	102.8900	0.000	1	103.5530	0.879	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	103.3530	0.000	1	103.3530	0.000	1	102.9980	0.138	5	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH){1|C<3>}	102.4070	0.000	1	102.8265	0.352	2	102.9980	0.138	5	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH){1|C<3>}	103.2460	0.000	1	102.8265	0.352	2	102.9980	0.138	5	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>}	102.9920	0.116	2	102.9920	0.013	2	102.9980	0.138	5	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	102.3620	0.000	1	102.5825	0.097	2	102.5825	0.097	2	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:S-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	102.8030	0.000	1	102.5825	0.097	2	102.5825	0.097	2	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]O)(N[5a]C[5a])	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]O)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	102.7340	0.000	1	102.7340	0.000	1	102.7340	0.000	1	102.8611	0.130	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	103.4460	0.000	1	103.5897	0.111	6	103.5897	0.111	6	103.1510	0.972	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,3|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	103.6184	0.365	5	103.5897	0.111	6	103.5897	0.111	6	103.1510	0.972	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	103.3430	0.000	1	103.3430	0.000	1	103.6210	0.155	2	103.1510	0.972	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	103.8990	0.000	1	103.8990	0.000	1	103.6210	0.155	2	103.1510	0.972	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2){2|N<2>,3|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	101.3650	0.252	2	101.3650	0.063	2	101.3650	0.063	2	103.1510	0.972	10	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:2:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCHH)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2){2|N<2>,3|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCHH){1|C<4>,1|N<3>}	101.3710	0.539	3	101.3710	0.290	3	101.3710	0.290	3	101.3710	0.290	3	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	106.7240	0.000	1	106.7240	0.000	1	106.0585	0.266	4	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){3|C<3>}	105.8830	0.000	1	105.8830	0.000	1	106.0585	0.266	4	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	106.1330	0.000	1	106.1330	0.000	1	106.0585	0.266	4	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	105.4940	0.000	1	105.4940	0.000	1	106.0585	0.266	4	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){3|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	106.4705	0.654	2	106.4705	0.428	2	106.3432	0.099	6	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	106.2795	0.079	4	106.2795	0.006	4	106.3432	0.099	6	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	106.6944	0.467	5	106.6944	0.218	5	106.6944	0.218	5	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|O<1>,4|C<3>}	107.0710	0.000	1	107.0710	0.000	1	107.0710	0.000	1	106.4273	0.235	16	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O){5|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	103.4120	0.000	1	103.4120	0.000	1	103.4120	0.000	1	103.4120	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	105.9870	0.000	1	105.9870	0.000	1	105.9870	0.000	1	104.8946	0.844	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	103.0820	0.000	1	103.0820	0.000	1	103.0820	0.000	1	104.8946	0.844	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){3|H<1>,5|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	105.0660	0.000	1	105.0660	0.000	1	105.0660	0.000	1	104.8946	0.844	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])2(O){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	104.2470	0.000	1	104.2470	0.000	1	104.2470	0.000	1	104.8946	0.844	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	105.1937	0.457	4	105.1937	0.209	4	105.1937	0.209	4	104.8946	0.844	8	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CN[5a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CN[5a]HH){1|H<1>,3|C<3>}	105.9410	0.249	2	105.9410	0.062	2	105.7201	0.152	7	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){3|C<3>}	105.9850	0.000	1	105.9850	0.000	1	105.7201	0.152	7	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	105.8995	0.163	2	105.8995	0.027	2	105.7201	0.152	7	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	105.0790	0.000	1	105.0790	0.000	1	105.7201	0.152	7	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	105.2960	0.000	1	105.2960	0.000	1	105.7201	0.152	7	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	106.2930	0.000	1	106.2930	0.000	1	106.2930	0.000	1	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH){1|H<1>,3|C<3>}	106.1280	0.000	1	106.1280	0.000	1	106.1280	0.000	1	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	105.9510	0.000	1	105.9875	0.003	2	105.9875	0.003	2	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	106.0240	0.000	1	105.9875	0.003	2	105.9875	0.003	2	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|C<4>}	105.1380	0.000	1	105.1380	0.000	1	106.6913	1.839	3	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|N<2>,2|C<3>,3|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH){2|C<3>}	107.4680	0.243	2	107.4680	0.059	2	106.6913	1.839	3	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	106.1430	0.099	2	106.1430	0.010	2	106.1430	0.010	2	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	105.5610	0.238	2	105.5610	0.056	2	105.5610	0.056	2	105.9955	0.422	18	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	103.6728	0.848	4	103.6728	0.720	4	103.9007	0.234	21	103.9007	0.234	21	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){2|C<4>}	103.9706	0.383	16	103.9706	0.146	16	103.9007	0.234	21	103.9007	0.234	21	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){2|C<4>}	103.6930	0.000	1	103.6930	0.000	1	103.9007	0.234	21	103.9007	0.234	21	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|N<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	106.3610	0.000	1	106.3610	0.000	1	106.5109	0.084	7	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	106.4500	0.000	1	106.6047	0.022	3	106.5109	0.084	7	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	106.6820	0.093	2	106.6047	0.022	3	106.5109	0.084	7	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HO){2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	106.2530	0.000	1	106.2530	0.000	1	106.5109	0.084	7	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|F<1>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|F<1>,2|C<3>}	106.5740	0.580	2	106.5740	0.336	2	106.5109	0.084	7	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H){2|C<3>,6|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	106.8170	0.000	1	106.8170	0.000	1	106.8170	0.000	1	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H){2|C<3>,2|C<4>,6|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	106.6225	0.553	4	106.6225	0.306	4	106.6225	0.306	4	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){2|C<4>}	105.8320	0.000	1	105.8320	0.000	1	105.8320	0.000	1	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	107.1230	0.303	2	107.1230	0.092	2	107.1530	0.048	3	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	107.2130	0.000	1	107.2130	0.000	1	107.1530	0.048	3	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:Se-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a]H)(Se)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[3])(N[5a]C[5a]H)(Se){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H){1|C<3>,5|H<1>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H){1|C<4>,1|O<1>}	106.7560	0.000	1	106.7560	0.000	1	106.7560	0.000	1	106.6429	0.195	17	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:N-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	105.2820	0.164	2	105.2820	0.027	2	105.2820	0.027	2	105.2820	0.027	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,5a]C)2(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(CH3)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a,5a]C)2(H){2|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(CH3){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(CH3){1|C<4>,1|N<2>,2|C<3>}	112.3400	0.000	1	112.3400	0.000	1	112.3400	0.000	1	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6]C)2(H)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]HH)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH)	C[5a](N[5a]C[5a,6]C)2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,1|N<3>,2|N<2>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,2|C<3>}	108.9010	0.000	1	108.9010	0.000	1	108.9010	0.000	1	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	111.0890	0.000	1	111.0890	0.000	1	110.5205	0.646	2	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3)	C[5a](N[5a]C[5a,6a]C)2(H){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	109.9520	0.000	1	109.9520	0.000	1	110.5205	0.646	2	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	106.5870	0.340	4	106.5870	0.116	4	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,3|C<3>}	106.7900	0.000	1	106.7900	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	106.4200	0.635	9	106.4200	0.403	9	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	106.1400	0.000	1	106.1400	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,2|C<3>}	106.1020	0.775	2	106.1020	0.601	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	106.7640	0.000	1	106.7640	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,2|C<3>}	106.1370	0.000	1	106.1370	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	105.9740	0.539	2	105.9740	0.290	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,3|C<3>}	106.5295	0.142	2	106.5295	0.020	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH){1|C<4>,1|H<1>,2|C<3>}	106.4100	0.000	1	106.4100	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	105.9710	0.219	2	105.9710	0.048	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	106.3736	0.653	5	106.3736	0.426	5	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	106.2130	0.000	1	106.2130	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	106.1060	0.000	1	106.3900	0.161	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|Cl<1>,1|C<4>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	106.6740	0.000	1	106.3900	0.161	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	106.2520	0.000	1	106.2520	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,3|C<3>}	107.2900	0.000	1	107.2900	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	106.5980	0.000	1	106.5980	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	106.6800	0.349	2	106.6800	0.122	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO){1|C<4>,1|H<1>,2|C<3>}	107.0005	0.190	2	107.0005	0.036	2	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS){1|C<4>,1|H<1>,2|C<3>}	106.1250	0.000	1	106.1250	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO)	C[5a](N[5a]C[5a,6a]C)2(O){2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO){1|C<3>,1|C<4>,1|N<2>}	106.2850	0.000	1	106.2850	0.000	1	106.4254	0.236	43	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a]C)2(O){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<4>,3|C<3>}	105.9630	0.000	1	105.9630	0.000	1	105.6338	0.308	5	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>}	105.4510	0.059	2	105.4510	0.004	2	105.6338	0.308	5	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|C<4>}	106.3770	0.000	1	106.3770	0.000	1	105.6338	0.308	5	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CN[5]HH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3)	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CN[5]HH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>}	104.9270	0.000	1	104.9270	0.000	1	105.6338	0.308	5	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CH3)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CH3){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	105.7770	0.072	2	105.7770	0.005	2	105.7770	0.005	2	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	106.8560	0.000	1	106.8560	0.000	1	106.8560	0.000	1	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:S-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)2(S)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3)	C[5a](N[5a]C[5a]C)2(S){1|N<2>,1|O<1>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3){1|C<4>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3){1|C<4>,1|N<2>}	107.3840	0.000	1	107.3840	0.000	1	107.3840	0.000	1	106.6525	1.611	56	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	3:4:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	106.9400	0.000	1	106.9400	0.000	1	106.9400	0.000	1	106.9400	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|C<4>,3|H<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	106.3220	0.156	2	106.3220	0.024	2	106.3220	0.024	2	106.3220	0.024	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	106.2070	0.000	1	106.2070	0.000	1	105.7835	0.359	2	105.7835	0.359	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|H<1>,1|O<1>,5|C<3>}	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<2>,1|N<3>,1|O<1>,5|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	105.3600	0.000	1	105.3600	0.000	1	105.7835	0.359	2	105.7835	0.359	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5]C[3,5]C[5]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(CCCH)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O){1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5]C[3,5]C[5]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,5|C<4>}	N[5a](C[5a]N[5a]O)2(CCCH){1|C<4>,1|H<1>}	106.7640	0.000	1	106.7640	0.000	1	106.7640	0.000	1	106.2606	0.294	5	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[5,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]C)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[6]C[5,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	106.1060	0.000	1	106.1060	0.000	1	106.1347	0.286	4	106.2606	0.294	5	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.0995	0.920	2	106.0995	0.846	2	106.1347	0.286	4	106.2606	0.294	5	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.2340	0.000	1	106.2340	0.000	1	106.1347	0.286	4	106.2606	0.294	5	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:4:	3:3:4:	N[5a]-3:N[5a]-3:H-1:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(H)	N[5a](B[5a]C[5a]C[6a]2)(C[5a]N[5a]H)(CCCH)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]H)(CCCH)	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(H){1|N<2>,2|C<3>}	N[5a](B[5a]C[5a]C[6a]2)(C[5a]N[5a]H)(CCCH){1|C<4>,1|N<2>,4|C<3>}	N[5a](C[5a]B[5a]N)(C[5a]N[5a]H)(CCCH){1|C<4>,2|C<3>}	116.9980	0.000	1	116.9980	0.000	1	116.9980	0.000	1	116.9980	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])2(CHH){1|Cl<1>,1|P<4>,4|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2){1|P<4>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,2|C<4>,3|C<3>}	104.5390	0.000	1	104.5390	0.000	1	104.3292	0.103	5	105.1627	1.098	9	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])2(CHH){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	104.2767	0.345	4	104.2767	0.119	4	104.3292	0.103	5	105.1627	1.098	9	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|Ge<3>,2|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Ge<3>,1|S<2>,2|C<4>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Ge<3>,1|S<2>,2|C<4>,6|C<3>}	106.5625	0.168	2	106.2045	0.185	4	106.2045	0.185	4	105.1627	1.098	9	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C[6a])2(C[6a]C[6a]2){2|Ge<3>,2|H<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Ge<3>,1|Te<3>,2|C<4>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]Ge[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|Ge<3>,1|Te<3>,2|C<4>,6|C<3>}	105.8465	0.121	2	106.2045	0.185	4	106.2045	0.185	4	105.1627	1.098	9	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:N-3:	B[5a,6,6]-4:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C)	N[5a](B[5a,6,6]C[6,6]2C[5a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH)	C[5a](N[5a]B[5a,6,6]C[6a])(N[5a]C[5a]C)(NB[6,6]C){1|N<2>,2|C<3>,2|C<4>}	N[5a](B[5a,6,6]C[6,6]2C[5a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,2|C<3>,4|H<1>,5|C<4>}	N[5a](C[5a]B[5a,6,6]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	113.5180	0.000	1	113.5180	0.000	1	113.5180	0.000	1	113.9260	0.333	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:N-3:	B[5a]-4:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH)	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(C[6a]C[6a]2)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	C[5a](N[5a]B[5a]C[6a])(N[5a]C[5a]C)(NCH){1|N<2>,2|C<3>,2|C<4>}	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(C[6a]C[6a]2){1|N<2>,2|C<3>,4|H<1>,5|C<4>}	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	113.9260	0.333	2	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP2	C[5a]	N[5a]	N[5a]	3:3:3:	4:3:4:	3:3:4:	N[5a]-3:N[5a]-3:N-3:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC)	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH)	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH)	C[5a](N[5a]B[5a]C)(N[5a]C[5a]C)(NCC){1|C<3>,1|C<4>,1|N<2>}	N[5a](B[5a]C[5a]C[6]2)(C[5a]N[5a]N)(CCCH){1|H<1>,1|N<2>,5|C<4>}	N[5a](C[5a]B[5a]N)(C[5a]N[5a]N)(CCCH){1|C<3>,2|C<4>}	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	105.6258	6.142	333	106.2110	11.448	521
727	813	813	5:SP2_SP2_SP3	C[5a,6a]	N[5a]	N[5a,6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a])	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]C[6a]){2|N<3>,7|C<3>}	106.0530	0.000	1	106.0530	0.000	1	106.0530	0.000	1	106.0530	0.000	1	106.0530	0.000	1	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a,6]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5,5a,6]-3:N[5a]-3:O-1:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O){1|Si<4>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.9800	0.000	1	105.9800	0.000	1	105.9800	0.000	1	105.9800	0.000	1	105.9800	0.000	1	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]CC)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]CC){1|O<1>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.9010	0.000	1	105.9010	0.000	1	105.9010	0.000	1	105.9010	0.000	1	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]CH)(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]CH)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	104.9550	0.000	1	104.9550	0.000	1	105.8450	0.595	3	105.8450	0.595	3	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]C[6a]2)(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]C[6a]2)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.2670	0.000	1	106.2670	0.000	1	105.8450	0.595	3	105.8450	0.595	3	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.3130	0.000	1	106.3130	0.000	1	105.8450	0.595	3	105.8450	0.595	3	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	C[3x5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[3x5]C[3x5,6]C[5,5,6]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a](C[3x5]C[3x5,6]C[5,5,6]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.2340	0.000	1	105.2340	0.000	1	105.2340	0.000	1	105.6780	0.110	4	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[5,5]C[5,5,6]C[5,5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5a](C[5,5]C[5,5,6]C[5,5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.8390	0.000	1	105.8390	0.000	1	105.7370	0.021	2	105.6780	0.110	4	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|C<3>,2|N<3>,3|H<1>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.6350	0.000	1	105.6350	0.000	1	105.7370	0.021	2	105.6780	0.110	4	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5,5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5,5a]-3:N[5a]-3:O-1:	C[5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[5]C[3x5,6]C[6a]2)(N[5,5a]C[3x5]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5,5a](C[5]C[3x5,6]C[6a]2)(N[5,5a]C[3x5]C[5a])(C[5a]N[5a]O){1|H<1>,1|O<1>,2|C<4>,6|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.0040	0.000	1	106.0040	0.000	1	106.0040	0.000	1	105.6780	0.110	4	105.7685	0.227	8	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.8780	0.000	1	106.8780	0.000	1	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.2710	0.000	1	106.2710	0.000	1	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.0120	0.000	1	105.7810	0.110	5	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.5727	0.225	3	105.7810	0.110	5	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.1750	0.000	1	105.7810	0.110	5	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|Br<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.7780	0.000	1	105.7780	0.000	1	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.4860	0.000	1	106.1035	0.293	2	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,4|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.7210	0.000	1	106.1035	0.293	2	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.1750	0.000	1	105.1750	0.000	1	105.9285	0.251	11	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.5540	0.000	1	105.8255	0.147	2	105.8255	0.147	2	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.0970	0.000	1	105.8255	0.147	2	105.8255	0.147	2	105.9127	0.223	13	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6,6]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6,6]O)2(CH3)	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[5a](C[5a]N[5a,6,6]O)2(CH3){2|C<4>}	106.1970	0.008	2	106.1970	0.000	2	106.1970	0.000	2	106.1970	0.000	2	105.9506	0.201	15	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O){1|C<3>,1|H<1>,1|O<1>,2|N<2>,3|C<4>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	104.6640	0.000	1	104.6640	0.000	1	104.6640	0.000	1	104.6640	0.000	1	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.1000	0.000	1	106.1000	0.000	1	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.8180	0.000	1	105.2952	0.434	4	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.3790	0.734	2	105.2952	0.434	4	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	104.6050	0.000	1	105.2952	0.434	4	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.5150	0.000	1	105.5150	0.000	1	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.5830	0.000	1	105.8990	0.200	2	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.2150	0.000	1	105.8990	0.200	2	105.5743	0.329	8	105.5743	0.329	8	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	N[5a](C[5a]N[5a,6]O)2(CH3)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(CH3){2|C<4>}	105.6090	0.000	1	105.6090	0.000	1	105.6090	0.000	1	105.6090	0.000	1	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.6070	0.000	1	105.6070	0.000	1	105.5880	0.001	2	105.5880	0.001	2	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	3:4:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[5a,6]C[6a]H)(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[5a,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.5690	0.000	1	105.5690	0.000	1	105.5880	0.001	2	105.5880	0.001	2	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5,6]C[5,6]N[5]C)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](C[5,6]C[5,6]N[5]C)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.1360	0.000	1	105.1360	0.000	1	105.1360	0.000	1	105.5885	0.969	4	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[5a,6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](C[6,6]C[5a,6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	106.9160	0.000	1	106.9160	0.000	1	105.7393	1.317	3	105.5885	0.969	4	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	104.6230	0.000	1	105.1510	0.558	2	105.7393	1.317	3	105.5885	0.969	4	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	105.6790	0.000	1	105.1510	0.558	2	105.7393	1.317	3	105.5885	0.969	4	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5a]N[5a,6]O)2(CH3)	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	N[5a](C[5a]N[5a,6]O)2(CH3){2|C<4>}	105.6580	0.000	1	105.6580	0.000	1	105.6580	0.000	1	105.6580	0.000	1	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a,6]	N[5a]	3:3:1:	4:3:3:	4:3:3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6,6]-4:N[5a,6]-3:C[5a]-3:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O)	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|N<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2{1|C<3>,2|H<1>,5|C<4>}	106.2620	0.000	1	106.2620	0.000	1	106.2620	0.000	1	106.2620	0.000	1	105.5732	0.384	18	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	105.8900	0.000	1	105.8900	0.000	1	105.8900	0.000	1	105.8900	0.000	1	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H){1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	106.4380	0.000	1	106.4380	0.000	1	106.4380	0.000	1	106.4380	0.000	1	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	105.5560	0.426	2	106.1268	0.282	10	106.1268	0.282	10	106.1268	0.282	10	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:1:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.2695	0.469	8	106.1268	0.282	10	106.1268	0.282	10	106.1268	0.282	10	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:2:	3:3:2:	N[5a]-3:N[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a,5a]C)2(O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	108.7053	0.077	3	108.7053	0.006	3	108.7053	0.006	3	108.7053	0.006	3	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	105.2670	0.047	2	105.2670	0.002	2	105.2670	0.002	2	105.8800	0.245	6	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	106.1865	0.177	4	106.1865	0.031	4	106.1865	0.031	4	105.8800	0.245	6	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	106.9244	0.583	5	106.9244	0.340	5	106.9244	0.340	5	106.3673	0.508	11	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	105.9030	0.420	6	105.9030	0.176	6	105.9030	0.176	6	106.3673	0.508	11	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CH3)	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CH3){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	105.7780	0.000	1	105.7780	0.000	1	105.7780	0.000	1	105.7780	0.000	1	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(CN[5a]CC)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(CN[5a]CC){1|N<3>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	107.0470	0.421	4	107.0470	0.177	4	107.0470	0.177	4	107.0470	0.177	4	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	107.0730	0.000	1	107.0730	0.000	1	106.3653	0.231	4	106.3826	0.175	5	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|Si<4>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.0280	0.000	1	106.1293	0.013	3	106.3653	0.231	4	106.3826	0.175	5	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.1800	0.103	2	106.1293	0.013	3	106.3653	0.231	4	106.3826	0.175	5	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	106.4520	0.000	1	106.4520	0.000	1	106.4520	0.000	1	106.3826	0.175	5	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:3:	N[5a]-3:N[5a]-3:O-1:	C[5,5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5,5]C[5,5,6]2C)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5,5]C[5,5,6]2C)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,5|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	105.5660	0.000	1	105.5660	0.000	1	105.5660	0.000	1	105.5660	0.000	1	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	105.9180	0.000	1	106.0666	0.274	7	106.0666	0.274	7	106.0666	0.274	7	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP2_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	4:3:3:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]N[5a]O)2(CH3)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	106.0913	0.568	6	106.0666	0.274	7	106.0666	0.274	7	106.0666	0.274	7	106.3789	0.690	50	106.0935	0.596	93
727	813	813	5:SP2_SP3_SP3	C[5a]	N[5a]	N[5a]	3:3:1:	3:3:4:	3:3:4:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	106.9150	0.000	1	106.9150	0.000	1	106.9150	0.000	1	106.9150	0.000	1	106.9150	0.000	1	106.9150	0.000	1
727	813	813	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:2:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5,6]-3:C[5a]-3:	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a])	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5,6]N[5,6]N[5])(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])(N[5a,6]C[5,6]C[5a])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,2|N<3>}	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5a,6]N[5,6]N[5a])(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[5a])(C[5,6]N[5,6]N[5])(C[5a]C[5a]H){1|Cu<5>,1|H<1>,4|C<3>}	117.1660	0.000	1	117.1660	0.000	1	117.1660	0.000	1	117.1428	0.303	14	117.1428	0.303	14	117.3048	0.296	30
727	813	813	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:2:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>,2|N<2>}	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	117.5237	0.492	6	117.5237	0.242	6	117.1410	0.328	13	117.1428	0.303	14	117.1428	0.303	14	117.3048	0.296	30
727	813	813	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[5a,6]	3:3:2:	3:3:3:	3:3:3:	N[5a,6]-3:N[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H)	C[5a,6](N[5a,6]C[5a,6]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	116.8130	0.426	7	116.8130	0.182	7	117.1410	0.328	13	117.1428	0.303	14	117.1428	0.303	14	117.3048	0.296	30
727	813	813	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a,6a]	3:3:2:	3:3:2:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(N[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|N<2>}	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6a]N[5a,6a]N[5a])(C[5a]N[5a]C){1|N<2>,3|C<3>}	117.4570	0.000	1	117.4570	0.000	1	117.4570	0.000	1	117.4570	0.000	1	117.4466	0.263	16	117.3048	0.296	30
727	813	813	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a,6a]	3:3:2:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]){1|C<3>,1|N<3>,2|N<2>,3|H<1>}	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	117.2885	0.246	12	117.2885	0.060	12	117.4459	0.282	15	117.4459	0.282	15	117.4466	0.263	16	117.3048	0.296	30
727	813	813	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	N[5a,6a]	3:3:2:	3:3:3:	3:3:3:	N[5a,6a]-3:N[5a,6a]-3:N[5a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a])	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a])	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])2(N[5a]N[5a]){1|N<3>,2|C<3>,3|N<2>}	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a]){1|N<2>,5|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]N[5a])2(C[5a]C[6a]N[5a]){1|N<2>,5|C<3>}	118.0757	0.949	3	118.0757	0.900	3	117.4459	0.282	15	117.4459	0.282	15	117.4466	0.263	16	117.3048	0.296	30
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a,6a]-3:H-1:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]H)(C[5]C[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]Se[5]H)(H)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]H)(C[5]C[5]H){1|H<1>,2|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(H){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]Se[5]H)(H){1|H<1>,2|C<3>}	134.1320	0.214	2	134.1320	0.046	2	134.1320	0.046	2	134.1320	0.046	2	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-3:C-3:	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]O)(CC[6a]H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]C){2|C<3>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,5|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]O)(CC[6a]H){1|H<1>,1|O<1>,2|C<3>}	135.1550	0.000	1	135.1550	0.000	1	135.1550	0.000	1	135.1550	0.000	1	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	135.8400	0.000	1	137.1720	1.374	3	136.9069	0.539	7	136.8272	0.513	8	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]CH){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	137.8380	0.296	2	137.1720	1.374	3	136.9069	0.539	7	136.8272	0.513	8	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]HH)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|C<3>,1|C<4>,1|N<2>,1|O<1>,3|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]HH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	136.5710	0.205	2	136.7080	0.039	4	136.9069	0.539	7	136.8272	0.513	8	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]HH)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]HH){2|C<4>,3|C<3>,4|H<1>}	136.8450	0.018	2	136.7080	0.039	4	136.9069	0.539	7	136.8272	0.513	8	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5,6]-3:C-4:	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,6]C[6])(CH3)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]C){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6]C[5,6]C[6])(CH3){2|C<3>,2|C<4>,4|H<1>}	136.2700	0.000	1	136.2700	0.000	1	136.2700	0.000	1	136.8272	0.513	8	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:4:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]O)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(O)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	137.4830	0.000	1	137.4830	0.000	1	137.4830	0.000	1	137.4830	0.000	1	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:2:2:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C-4:	C[5,5a]-3:O[5]-2:N-2:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]C)(C[5]O[5]N)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3)	C[5](C[5,5a]C[5,5a]N[5a])(O[5]C[5])(NC)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]C)(C[5]O[5]N){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5](C[5,5a]C[5,5a]N[5a])(O[5]C[5])(NC){1|C<4>,2|C<3>,2|H<1>}	139.7900	0.000	1	139.7900	0.000	1	139.7900	0.000	1	139.7900	0.000	1	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CH3)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]Se[5]H)(H)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H){1|H<1>,2|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CH3){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]Se[5]H)(H){1|C<4>,2|C<3>}	134.1975	0.008	2	134.1975	0.000	2	134.1975	0.000	2	136.2424	2.469	7	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5,6a]-3:H-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[5]C[5,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a]C)(C[5]C[5,6a]H){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){2|H<1>,4|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	137.8290	0.000	1	137.8290	0.000	1	137.8290	0.000	1	136.2424	2.469	7	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(C[5]C[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5,5]I)(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(C[5]C[5]H){1|I<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|C<4>,2|H<1>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5,5]I)(H){1|C<4>,4|C<3>}	137.5060	0.450	2	137.5060	0.202	2	137.5060	0.202	2	136.2424	2.469	7	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-3:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]O)(O)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]O)(O){1|C<4>,2|C<3>,2|H<1>}	136.7490	0.000	1	136.7490	0.000	1	136.7490	0.000	1	136.2424	2.469	7	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	N[5,5a]-3:C[5,5a]-3:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C)(C[5]N[5,5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,5a]C[5,5a]N[5a])(O)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C)(C[5]N[5,5a]O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,5a]C[5,5a]N[5a])(O){1|C<4>,5|C<3>}	135.7120	0.000	1	135.7120	0.000	1	135.7120	0.000	1	136.2424	2.469	7	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:4:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:S-4:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]S)(C[5]C[5]O)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CC)(O)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]S)(C[5]C[5]O){1|C<3>,2|H<1>,3|C<4>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|O<1>,2|C<4>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CC)(O){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	136.6220	0.000	1	136.6220	0.000	1	136.6220	0.000	1	136.8740	0.059	3	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:4:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(O)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]O){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CH3){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]CH)(O){1|C<4>,2|C<3>,2|H<1>}	137.0000	0.151	2	137.0000	0.023	2	137.0000	0.023	2	136.8740	0.059	3	136.5056	2.051	23	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a,6]	N[5a,6a]	C[5,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6]-3:N[5,6]-3:C[5]-3:	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]C[5])(C[5a,6]N[5a]O[6])	N[5a,6a](C[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)	C[5,6](C[5a,6]N[5a,6a]C[5a,6])(N[5,6]C[5,6a]B[6])(C[5]N[5,6a]H)	C[5a,6](N[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]C[5])(C[5a,6]N[5a]O[6]){1|B<4>,1|N<3>,2|H<1>,3|C<3>}	N[5a,6a](C[5a,6]C[5a,6]C[5,6])(C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5,6](C[5a,6]N[5a,6a]C[5a,6])(N[5,6]C[5,6a]B[6])(C[5]N[5,6a]H){1|N<2>,1|O<2>,2|F<1>,4|C<3>}	131.8360	0.751	2	131.8360	0.564	2	131.8360	0.564	2	131.8360	0.564	2	131.8360	0.564	2	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a,6]	N[5a]	C[5,6]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:C[5,6]-3:N[5a]-3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:N[5,6]-3:C[5]-3:	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5])(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5])(N[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	127.3090	0.345	2	127.3090	0.119	2	127.3090	0.119	2	127.3090	0.119	2	127.3090	0.119	2	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C[5]	3:3:3:	3:3:3:	3:3:2:	N[5a,6]-3:C[5]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](N[5a,6]C[5a,6]C[6])(C[5]C[5]N[5])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(C[6]N[5a,6]O)	C[5](C[5a]N[5a,6]C[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](N[5a,6]C[5a,6]C[6])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(C[6]N[5a,6]O){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5a]N[5a,6]C[5a])(C[5]C[5]H)(N[5]C[5]){2|H<1>,4|C<3>}	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	123.2697	10.007	3	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C[5]	3:3:3:	3:3:4:	3:3:2:	N[5a,6]-3:C[5]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](N[5a,6]C[5a,6]B[6])(C[5]C[5]N[5])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(B[6]N[5a,6]FF)	C[5](C[5a]N[5a,6]C[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](N[5a,6]C[5a,6]B[6])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C[5])(B[6]N[5a,6]FF){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5a]N[5a,6]C[5a])(C[5]C[5]H)(N[5]C[5]){1|B<4>,2|H<1>,3|C<3>}	125.0955	0.110	2	125.0955	0.012	2	125.0955	0.012	2	125.0955	0.012	2	123.2697	10.007	3	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C[5]	3:3:3:	3:3:3:	3:3:2:	N[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[6a]N[5a,6a]O)	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C[5])(C[6a]N[5a,6a]O){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5a]N[5a,6a]C[5a])(C[5]C[5]H)(N[5]C[5]){2|H<1>,4|C<3>}	119.3560	0.000	1	119.3560	0.000	1	119.3560	0.000	1	119.3560	0.000	1	124.2863	18.233	3	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[5])(C[6a]C[6a]H)	C[5](C[5a]N[5a,6a]C[5a])(C[5]N[5,6a]H)(N[5]C[5,6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]O){1|N<3>,3|C<3>,4|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C[5])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C[5](C[5a]N[5a,6a]C[5a])(C[5]N[5,6a]H)(N[5]C[5,6a]H){1|N<3>,1|O<1>,4|C<3>}	126.7515	0.062	2	126.7515	0.004	2	126.7515	0.004	2	126.7515	0.004	2	124.2863	18.233	3	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:2:1:	3:3:2:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5]-3:N[5]-2:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2)	N[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	C[5](C[5a]N[5a]2)(N[5]C[5]H)(N[5]N[5])	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2){1|C<3>,1|H<1>,2|N<3>}	N[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|N<2>,2|N<3>}	C[5](C[5a]N[5a]2)(N[5]C[5]H)(N[5]N[5]){1|C<3>,2|H<1>,2|N<2>}	124.4180	0.000	1	124.4180	0.000	1	124.4180	0.000	1	124.4180	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:1:	3:2:2:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-2:N[5]-2:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5](C[5a]N[5a]2)(N[5]S[5])2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|S<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<2>}	C[5](C[5a]N[5a]2)(N[5]S[5])2{1|H<1>,2|C<3>}	121.4660	0.000	1	121.4660	0.000	1	121.4660	0.000	1	121.4660	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5](C[5a]N[5a]2)(N[5]C[5]O)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|F<1>,2|C<3>,2|N<3>}	C[5](C[5a]N[5a]2)(N[5]C[5]O)2{1|H<1>,2|C<3>,4|C<4>}	122.3404	0.055	5	122.1663	0.158	7	122.1663	0.158	7	123.4063	1.494	24	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5](C[5a]N[5a]2)(N[5]C[5]O)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5](C[5a]N[5a]2)(N[5]C[5]O)2{1|H<1>,2|C<3>,4|C<4>}	121.7310	0.636	2	122.1663	0.158	7	122.1663	0.158	7	123.4063	1.494	24	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5]-3:N[5]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5](N[5]C[5,6a]H)2(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5](N[5]C[5,6a]H)2(C[5a]N[5a]2){1|H<1>,4|C<3>}	123.6860	0.000	1	123.6860	0.000	1	123.6860	0.000	1	123.4063	1.494	24	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]N[5a]2)(N[5]C[5]C)(N[5]C[5]H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5](C[5a]N[5a]2)(N[5]C[5]C)(N[5]C[5]H){2|C<3>,3|H<1>}	122.9425	0.141	2	122.9425	0.020	2	123.9314	1.211	16	123.4063	1.494	24	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]N[5a]2)(N[5]C[5]H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,4|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5](C[5a]N[5a]2)(N[5]C[5]H)2{2|C<3>,3|H<1>}	124.0726	1.106	14	124.0726	1.224	14	123.9314	1.211	16	123.4063	1.494	24	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:2:3:	3:3:3:	3:3:2:	N[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N[5]-3:N[5]-2:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2)	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH)	C[5](C[5a]N[5a]2)(N[5]C[5]N)(N[5]N[5])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[5]N[5]2){1|C<3>,3|N<3>}	N[5a](C[5a]N[5a]C[5])(C[5a]N[5a]N)(NHH){1|N<2>,1|N<3>}	C[5](C[5a]N[5a]2)(N[5]C[5]N)(N[5]N[5]){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	122.9760	0.938	3	122.9760	0.880	3	122.9760	0.880	3	122.9760	0.880	3	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:2:	3:2:1:	3:3:2:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O-1:	C[5]-3:C[5a]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(O)	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5])	C[5a](C[5]C[5]N[5])(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|N<3>,1|O<2>}	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(O){1|C<3>,1|N<2>}	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5]){1|N<3>,2|O<1>,3|N<2>}	124.5990	0.388	3	124.5990	0.151	3	124.5990	0.151	3	124.5990	0.151	3	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:2:	3:2:1:	3:3:3:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O)	C[5a](C[5]C[5]N[5])(N[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O){1|C<3>,1|H<1>,1|N<3>,2|N<2>}	127.2145	0.265	2	125.8768	2.766	4	125.8768	2.766	4	125.2289	2.794	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:2:	3:2:1:	3:3:3:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(N[5a]N[5a]H)(N[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O)	C[5a](C[5]C[5]N[5])(N[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5](C[5]C[5]N[5])(C[5a]N[5a]2)(N[5]O[5]O){1|C<3>,1|H<1>,3|N<2>}	124.5390	1.034	2	125.8768	2.766	4	125.8768	2.766	4	125.2289	2.794	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:2:	3:2:1:	3:3:3:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-2:O-1:	C[5]-3:C[5a]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(N[5a]N[5a]O)(N[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(O)	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5]O)	C[5a](C[5]C[5]N[5])(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|N<2>,1|O<1>,1|O<2>}	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(O){1|C<3>,1|N<3>}	C[5](C[5]C[5a]N[5])(C[5a]N[5a]2)(N[5]O[5]O){1|N<3>,1|O<1>,3|N<2>}	124.3650	1.508	3	124.3650	2.275	3	124.3650	2.275	3	125.2289	2.794	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:2:	3:3:1:	3:3:2:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]N[5a]2)(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5](C[5a]N[5a]2)(C[5]S[5]H)(S[5]C[5]){1|H<1>,3|C<3>}	124.7520	0.000	1	124.6123	0.426	8	124.6123	0.426	8	124.6123	0.426	8	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:2:	3:3:1:	3:3:2:	C[5]-3:N[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a])	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]N[5a]2)(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5](C[5a]N[5a]2)(C[5]S[5]H)(S[5]C[5]){1|H<1>,3|C<3>}	124.5923	0.702	7	124.6123	0.426	8	124.6123	0.426	8	124.6123	0.426	8	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:2:1:	3:2:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5]-2:O[5]-2:	C[5a](C[5]C[5]O[5])(C[5a]N[5a]C)(N[5a]N[5a]H)	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5])(O[5]C[5])	C[5a](C[5]C[5]O[5])(C[5a]N[5a]C)(N[5a]N[5a]H){2|C<3>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|O<2>,2|C<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5])(O[5]C[5]){1|C<2>,2|N<2>,3|H<1>}	123.6690	0.000	1	123.6690	0.000	1	123.6690	0.000	1	123.6690	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5]-3:N[5]-2:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]N)(N[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[5]N[5]2){2|C<3>,2|N<3>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]N)(N[5]N[5]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	120.2480	0.000	1	120.2480	0.000	1	120.4380	0.072	2	120.4380	0.072	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5]-3:N[5]-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]H)(N[5]N[5])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(C[5]N[5]2){1|H<1>,1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|N<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]H)(N[5]N[5]){1|C<3>,1|N<3>,2|H<1>,2|N<2>}	120.6280	0.000	1	120.6280	0.000	1	120.4380	0.072	2	120.4380	0.072	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:2:1:	3:4:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]C[5]H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2){1|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]C[5]H){1|C<3>,1|N<2>,1|O<2>,5|H<1>}	120.1165	0.493	2	120.1165	0.243	2	120.1165	0.243	2	120.1165	0.243	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:2:4:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C)	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CCHH)	C[5](C[5a]C[5a]N[5a])(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>,1|S<2>}	C[5](C[5a]C[5a]N[5a])(C[5]S[5]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	127.5650	0.000	1	127.5650	0.000	1	127.3300	0.110	2	127.3300	0.110	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:2:4:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5]-3:S[5]-2:	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C)	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CC[6a]HH)	C[5](C[5a]C[5a]N[5a])(C[5]S[5]H)(S[5]C[5])	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|H<1>,1|S<2>}	C[5](C[5a]C[5a]N[5a])(C[5]S[5]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	127.0950	0.000	1	127.0950	0.000	1	127.3300	0.110	2	127.3300	0.110	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]Br)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H){2|Br<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|Br<1>,1|C<3>,1|N<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]Br)(N[5]C[5]){2|Br<1>,1|H<1>,3|C<3>}	113.3030	0.000	1	113.3030	0.000	1	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	117.9760	0.000	1	118.6000	14.619	8	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5]){1|H<1>,2|C<4>,3|C<3>}	118.6891	4.121	7	118.6000	14.619	8	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]Cl)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]Cl)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	120.1070	0.000	1	120.1070	0.000	1	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	122.7340	0.573	2	122.7340	0.328	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]Br)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]Br)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	120.7230	0.000	1	120.7230	0.000	1	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	122.8340	0.000	1	121.9325	1.625	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]C)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	121.0310	0.000	1	121.9325	1.625	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){3|C<3>,3|H<1>}	119.3808	3.837	4	120.8235	12.540	22	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){1|C<4>,2|C<3>,3|H<1>}	124.6980	0.000	1	120.8235	12.540	22	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){3|C<3>,3|H<1>}	120.9351	3.497	17	120.8235	12.540	22	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C[6])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C[6])(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){3|C<3>,3|H<1>}	123.5060	0.000	1	123.5060	0.000	1	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){1|O<2>,2|H<1>,3|C<3>}	121.8760	0.000	2	121.8760	0.000	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])2(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])2(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){3|C<3>,3|H<1>}	122.4675	0.179	2	122.4675	0.032	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[6a]N[5])(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H){1|N<2>,2|H<1>,3|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[6a]N[5])(N[5]C[5]){2|C<4>,2|H<1>,4|C<3>}	120.6040	0.000	1	120.6040	0.000	1	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]O)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){1|Cl<1>,1|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|Cl<1>,1|C<3>,1|N<2>,1|O<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]O)(N[5]C[5]){1|Cl<1>,1|H<1>,1|O<2>,3|C<3>}	119.7340	0.000	1	120.0090	0.151	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]O)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){2|O<2>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|O<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]O)(N[5]C[5]){1|H<1>,2|O<2>,3|C<3>}	120.2840	0.000	1	120.0090	0.151	2	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H)	C[5](C[5a]C[5a]N[5a])(C[5]N[5]O)(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|S<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[5](C[5a]C[5a]N[5a])(C[5]N[5]O)(N[5]C[5]){1|C<3>,1|N<3>,1|O<1>,1|S<1>,2|H<1>}	128.4480	0.000	1	128.4480	0.000	1	120.6880	12.171	46	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	N[5,6]-3:C[5a]-3:O[5]-2:	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](N[5,6]N[5,6]B[6])(C[5a]C[5a]N[5a])(O[5]B[5])	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,2|B<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5](N[5,6]N[5,6]B[6])(C[5a]C[5a]N[5a])(O[5]B[5]){1|N<3>,2|H<1>,3|C<3>,4|F<1>}	122.8800	5.513	2	122.8800	30.389	2	122.8800	30.389	2	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5])	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H){1|H<1>,6|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,4|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]C[5]){2|H<1>,4|C<3>}	117.6107	0.877	7	117.6107	0.768	7	117.6107	0.768	7	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]N)(N[5]C[5,6a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|N<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]N)(N[5]C[5,6a]){1|H<1>,1|N<3>,4|C<3>}	123.7500	0.096	2	123.7500	0.009	2	123.7500	0.009	2	120.4944	12.057	57	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,6]-3:C[5a]-3:	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a])	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a]){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	123.5340	0.000	1	123.5340	0.000	1	123.5340	0.000	1	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5,6]-3:C[5a]-3:	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6])(C[5a]C[5a]N[5a])	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6])(C[5a]C[5a]N[5a]){1|O<2>,4|H<1>,5|C<3>}	123.8040	0.000	1	123.8040	0.000	1	123.8040	0.000	1	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]N[5]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H){1|C<3>,1|F<1>,1|N<3>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|F<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]N[5]H){1|F<1>,2|H<1>,3|C<3>}	125.6345	0.647	2	125.6345	0.419	2	124.5728	1.023	6	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]N[5]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]N[5]H){3|C<3>,3|H<1>}	124.5825	0.315	2	124.5825	0.099	2	124.5728	1.023	6	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]N[5]H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,4|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]H)(N[5]N[5]H){3|C<3>,3|H<1>}	123.5015	0.218	2	123.5015	0.048	2	124.5728	1.023	6	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,1|N<2>,4|C<3>}	124.7740	0.205	2	123.9950	1.842	3	123.9950	1.842	3	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,2|N<3>,3|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H){1|H<1>,1|N<3>,4|C<3>}	122.4370	0.000	1	123.9950	1.842	3	123.9950	1.842	3	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:C[5]-3:	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]Ru)(C[5]C[5,6a]O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|Ru<6>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5,6a]Ru)(C[5]C[5,6a]O){1|H<1>,1|O<2>,4|C<3>}	125.1675	0.231	2	125.1675	0.053	2	125.1675	0.053	2	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2){1|C<3>,1|N<2>,2|C<4>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<3>,1|N<2>,2|H<1>,2|N<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	120.7875	0.528	2	120.8860	0.169	3	120.8860	0.169	3	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<3>,2|H<1>,2|N<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	121.0830	0.000	1	120.8860	0.169	3	120.8860	0.169	3	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[5]O)2{2|C<3>,2|H<1>,4|C<4>}	121.9110	0.000	1	121.9110	0.000	1	121.9110	0.000	1	123.6273	2.827	17	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:3:4:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-3:C[5a]-3:C[5]-4:	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5,5]C[5,5]N[5])(C[5a]C[5a]N[5a])(C[5]C[5]HH)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C[5](C[5,5]C[5,5]N[5])(C[5a]C[5a]N[5a])(C[5]C[5]HH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	119.7300	0.000	1	119.7300	0.000	1	119.7300	0.000	1	119.7300	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:4:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5,6])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,4|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(N[5]C[5,6]){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	121.9680	1.137	2	121.9680	1.293	2	121.9680	1.293	2	120.6775	1.967	6	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:C[5]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5]-2:	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]S[5])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(S[5]C[5])	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]S[5])(N[5a]C[5a]H){1|C<4>,3|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(S[5]C[5]){3|C<3>,3|H<1>}	119.8710	0.000	1	119.8710	0.000	1	119.8710	0.000	1	120.6775	1.967	6	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]CO)(N[5]C[5,6a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|C<4>,1|O<2>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]CO)(N[5]C[5,6a]){1|C<4>,1|H<1>,4|C<3>}	121.6150	0.000	1	121.6150	0.000	1	120.0860	1.757	3	120.6775	1.967	6	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5]-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[6a]C[5]N)(N[5]C[5])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|N<3>,2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5](C[5a]C[5a]N[5a])(C[5]C[6a]C[5]N)(N[5]C[5]){1|C<4>,4|C<3>,5|H<1>}	119.3215	0.083	2	119.3215	0.007	2	120.0860	1.757	3	120.6775	1.967	6	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2)	N[5a](C[5a]C[5a]C[5])2(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2){2|C<3>,2|C<4>,3|H<1>}	N[5a](C[5a]C[5a]C[5])2(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HH)(C[5]C[5]2){1|N<2>,3|C<3>,6|H<1>}	125.1685	0.088	2	125.1685	0.008	2	125.1685	0.008	2	125.1685	0.008	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	4:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5]-2:	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5,6]C[5,6a]C[5,6]C[6])(C[5a]C[5a]N[5a])(N[5]C[5,6a])	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5](C[5,6]C[5,6a]C[5,6]C[6])(C[5a]C[5a]N[5a])(N[5]C[5,6a]){1|N<3>,2|H<1>,8|C<3>}	124.4980	0.000	1	124.4980	0.000	1	122.8170	5.652	2	122.8170	5.652	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:1:	4:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5]-2:	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5](C[5,6]C[6,6a]C[5]N[6])(C[5a]C[5a]N[5a])(N[5]C[5])	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[6,6a]C[5]N[6])(C[5a]C[5a]N[5a])(N[5]C[5]){2|C<4>,5|C<3>,5|H<1>}	121.1360	0.000	1	121.1360	0.000	1	122.8170	5.652	2	122.8170	5.652	2	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[5]C[5]N[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[5]C[5]N[5]){1|O<1>,6|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,1|N<2>,4|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]){6|C<3>}	123.1297	2.275	3	123.1297	5.176	3	123.1297	5.176	3	123.1297	5.176	3	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]2)	N[5a](C[5a]C[5a]C[5])(C[5]C[5]N[5])(C[5a]C[5a]H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(C[5]C[5]C)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]2){2|H<1>,2|N<2>,4|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5]C[5]N[5])(C[5a]C[5a]H){1|H<1>,6|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]N[5])(C[5]C[5]C){1|H<1>,1|N<3>,5|C<3>}	126.8820	0.000	1	126.8820	0.000	1	126.8820	0.000	1	126.8820	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:N[5]-2:	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(N[5]C[5])	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]C){2|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(N[5]C[5]){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	121.5020	0.000	1	121.5020	0.000	1	121.5020	0.000	1	121.5020	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:3:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:B-4:	C[5,5a]-3:C[5,6]-3:C[5a]-3:	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]B)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(BFFO)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a])	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]B){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(BFFO){2|C<3>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a]){1|B<4>,2|O<2>,3|H<1>,5|C<3>}	122.5045	0.074	2	122.5045	0.006	2	122.5045	0.006	2	122.2974	1.030	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(C[5]N[5]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|P<4>,3|C<3>}	122.7183	0.937	3	122.7183	0.878	3	122.7183	0.878	3	122.2974	1.030	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3)	C[5](C[5]C[5,5,6]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5,5,6]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CH3){2|C<3>,2|H<1>}	C[5](C[5]C[5,5,6]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5,5,6]O){3|C<4>,3|H<1>,4|C<3>}	122.5530	0.000	1	122.5530	0.000	1	122.5530	0.000	1	122.2974	1.030	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5]-3:N[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]N[5]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]HH)	C[5](C[5a]C[5a]N[5a])(N[5]C[6a]C[5])(N[5]N[5]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]N[5]2){1|N<2>,2|C<3>,3|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]HH){2|H<1>,2|N<3>}	C[5](C[5a]C[5a]N[5a])(N[5]C[6a]C[5])(N[5]N[5]H){1|C<4>,1|H<1>,5|C<3>}	120.3650	0.000	1	120.3650	0.000	1	120.3650	0.000	1	122.2974	1.030	7	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP2	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	4:3:2:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5,6]-4:C[5a]-3:N[5]-2:	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]HH)	C[5](C[5,6]C[6,6a]C[5]N[6])(C[5a]C[5a]N[5a])(N[5]C[5])	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|N<3>,2|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]HH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5](C[5,6]C[6,6a]C[5]N[6])(C[5a]C[5a]N[5a])(N[5]C[5]){4|C<3>,4|C<4>,4|H<1>}	122.3500	0.000	1	122.3500	0.000	1	122.3500	0.000	1	122.3500	0.000	1	122.2968	8.685	152	124.2687	30.352	185
727	813	818	0:SP2_SP2_SP3	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a,6a]-3:C-4:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CCHH)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]Se[5]H)(H)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]C)(C[5]C[5]H){1|H<1>,2|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(CCHH){1|Se<2>,1|H<1>,1|N<3>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]Se[5]H)(H){1|C<4>,2|C<3>}	134.1010	0.017	2	134.1010	0.000	2	134.1010	0.000	2	134.1010	0.000	2	135.0230	2.550	3	132.3578	30.114	4
727	813	818	0:SP2_SP2_SP3	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:4:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-3:C-4:	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]H)(CCHH)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]C){2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CC[6a]HH){1|S<4>,2|C<4>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	136.8670	0.000	1	136.8670	0.000	1	136.8670	0.000	1	136.8670	0.000	1	135.0230	2.550	3	132.3578	30.114	4
727	813	818	0:SP2_SP2_SP3	C[5a]	N[5a]	C[5]	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O)	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(C[5]N[5]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(PC[6a]N[5a]O){2|H<1>,4|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5a]C[5])(C[5]N[5]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|P<4>,3|C<3>}	124.3620	0.000	1	124.3620	0.000	1	124.3620	0.000	1	124.3620	0.000	1	124.3620	0.000	1	132.3578	30.114	4
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5,5a]	C[5,6]	3:3:3:	5:3:3:	3:3:3:	N[5,5,5a]-3:C[5,6]-3:C[5a]-3:	In[5,5]-5:C[5,5a]-3:C[5,5a]-3:	C[5,5a]-3:N[5,6]-3:C[6]-3:	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H)	N[5,5,5a](In[5,5]N[5,6]2ClIr)(C[5,5a]C[5,6]C[5a])2	C[5,6](C[5,5a]N[5,5,5a]C[5a])(N[5,6]In[5,5]C[6])(C[6]C[6]H)	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H){1|Cl<1>,1|Ir<5>,1|N<3>,2|H<1>,3|C<3>}	N[5,5,5a](In[5,5]N[5,6]2ClIr)(C[5,5a]C[5,6]C[5a])2{2|H<1>,4|C<3>}	C[5,6](C[5,5a]N[5,5,5a]C[5a])(N[5,6]In[5,5]C[6])(C[6]C[6]H){1|Cl<1>,1|Ir<5>,1|N<3>,1|P<4>,2|H<1>,3|C<3>}	113.0302	0.129	4	113.0302	0.017	4	113.0302	0.017	4	113.0302	0.017	4	113.0302	0.017	4	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a,6a]	C[5]	3:3:3:	3:3:3:	3:3:2:	N[5,5a,6a]-3:C[5a,6a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	C[5,5a]-3:C[6a]-3:O[5]-2:	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]O[5])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5])	C[5](C[5,5a]N[5,5a,6a]C[5a,6a])(C[6a]C[6a]2)(O[5]C[5,6a])	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]O[5]){1|H<1>,6|C<3>}	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[6a]O[5]){2|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a,6a]C[5a,6a])(C[6a]C[6a]2)(O[5]C[5,6a]){2|H<1>,6|C<3>}	103.7320	0.000	1	103.7320	0.000	1	103.7320	0.000	1	103.7320	0.000	1	105.7380	8.048	2	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a,6a]	C[5]	3:3:3:	3:3:3:	3:4:3:	N[5,5a,6a]-3:C[5a,6a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5,6a]-3:	C[5,5a]-3:C[5,6]-4:C[6a]-3:	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[6a])	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a])	C[5](C[5,5a]N[5,5a,6a]C[5a,6a])(C[5,6]C[5,6a]C[6]2)(C[6a]C[6a]2)	C[5,5a](N[5,5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[6a]){1|H<1>,8|C<3>}	N[5,5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a,6a]C[5])(C[5,6a]C[5,6]C[6a]){2|H<1>,6|C<3>}	C[5](C[5,5a]N[5,5a,6a]C[5a,6a])(C[5,6]C[5,6a]C[6]2)(C[6a]C[6a]2){4|H<1>,8|C<3>}	107.7440	0.000	1	107.7440	0.000	1	107.7440	0.000	1	107.7440	0.000	1	105.7380	8.048	2	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5,6]	3:3:2:	6:3:2:	3:3:3:	N[5,5a]-3:C[5,6]-3:N[5a]-2:	Si[5,5]-6:C[5,5a]-3:N[5a]-2:	C[5,5a]-3:N[5,6]-3:C[6]-3:	C[5,5a](N[5,5a]Si[5,5]N[5a])(C[5,6]N[5,6]C[6])(N[5a]N[5a])	N[5,5a](Si[5,5]N[5,5a]N[5,6]2NN)(C[5,5a]C[5,6]N[5a])(N[5a]N[5a])	C[5,6](C[5,5a]N[5,5a]N[5a])(N[5,6]Si[5,5]C[6])(C[6]C[6]H)	C[5,5a](N[5,5a]Si[5,5]N[5a])(C[5,6]N[5,6]C[6])(N[5a]N[5a]){1|H<1>,2|C<3>,2|N<2>,2|N<3>}	N[5,5a](Si[5,5]N[5,5a]N[5,6]2NN)(C[5,5a]C[5,6]N[5a])(N[5a]N[5a]){1|N<2>,5|C<3>}	C[5,6](C[5,5a]N[5,5a]N[5a])(N[5,6]Si[5,5]C[6])(C[6]C[6]H){1|C<3>,2|H<1>,2|N<3>,4|N<2>}	114.9570	0.000	1	114.9570	0.000	1	114.9570	0.000	1	114.9570	0.000	1	114.9570	0.000	1	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:2:3:	3:3:3:	3:3:1:	N[5,5a]-3:N[5a]-2:C[5]-3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:O-1:	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a])(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])	C[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(N[5a]C[5a,6a])(C[5]C[5,6a]O){4|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5]){1|O<1>,2|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])(O){1|H<1>,4|C<3>}	107.4240	0.000	1	107.4240	0.000	1	107.4240	0.000	1	107.4240	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:2:3:	3:4:3:	3:2:2:	N[5,5a]-3:N[5a]-2:C[5]-3:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5,5a]-3:S[5]-2:N-2:	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]S[5]N)	N[5,5a](C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H)(C[5a]C[5a]N)	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(NC)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(C[5]S[5]N){1|H<1>,1|N<2>,2|C<3>}	N[5,5a](C[5,5a]N[5a]C[5])(C[5]C[6a]S[5]H)(C[5a]C[5a]N){1|N<2>,3|C<3>}	C[5](C[5,5a]N[5,5a]N[5a])(S[5]C[5])(NC){1|H<1>,3|C<3>}	115.6740	0.000	1	115.6740	0.000	1	115.6740	0.000	1	115.6740	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|O<1>,3|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){4|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<3>}	106.8350	0.000	1	106.8350	0.000	1	106.8350	0.000	1	107.8258	2.103	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:O-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]N)(O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|N<2>,1|O<1>,2|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|N<2>,1|O<1>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]N)(O){1|H<1>,1|O<1>,2|C<3>}	109.1230	0.000	1	109.1230	0.000	1	109.1230	0.000	1	107.8258	2.103	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:Cl-1:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]O)(C[5]C[5]Cl)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]Cl)(Cl)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]O)(C[5]C[5]Cl){1|Cl<1>,1|O<1>,2|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){2|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]Cl)(Cl){1|O<1>,1|O<2>,2|C<3>}	105.5850	0.000	1	105.5850	0.000	1	105.5850	0.000	1	107.8258	2.103	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:O-1:	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|H<1>,1|O<1>,2|O<2>,4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,4|C<3>}	109.4940	0.000	1	108.4707	0.791	3	108.4707	0.791	3	107.8258	2.103	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6a]-3:O-1:	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(O)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(O){2|H<1>,4|C<3>}	107.9590	0.105	2	108.4707	0.791	3	108.4707	0.791	3	107.8258	2.103	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:N-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]N)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5])(NC[6a]2)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]N){1|O<1>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){1|N<3>,2|H<1>,3|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5])(NC[6a]2){1|H<1>,1|O<1>,4|C<3>}	106.0620	0.000	1	106.0620	0.000	1	106.0620	0.000	1	106.2875	0.102	2	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:N[5]-3:C-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(CHH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]C){1|O<1>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]N[5]O){2|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[6a]C[5])(CHH){1|H<1>,1|O<1>,4|C<3>}	106.5130	0.000	1	106.5130	0.000	1	106.5130	0.000	1	106.2875	0.102	2	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:3:4:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:C-4:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(CH3)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[5]O){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>}	107.4390	0.000	1	107.4390	0.000	1	107.4390	0.000	1	107.4390	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:N[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](C[5a,6]C[5a,6]C[6,6a])(N[5,5a]C[5a]C[5])(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]C)(C[5]C[5]O)	C[5](C[5,5a]C[5a,6]N[5,5a])(C[5]C[5]HH)(O)	C[5,5a](C[5a,6]C[5a,6]C[6,6a])(N[5,5a]C[5a]C[5])(C[5]C[5]O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5,5a](C[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]C)(C[5]C[5]O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C[5](C[5,5a]C[5a,6]N[5,5a])(C[5]C[5]HH)(O){1|O<1>,3|C<3>}	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	108.4750	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:2:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:O[5]-2:O-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]CH)	C[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]O){1|C<4>,3|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]CH){1|O<1>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(O[5]C[5])(O){1|C<4>,2|C<3>,2|H<1>}	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	107.5450	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]2)(C[5]C[5]HH)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){2|C<3>,3|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]2)(C[5]C[5]HH){1|N<3>,2|C<3>,3|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(H){2|C<3>,3|H<1>}	107.0890	0.000	1	107.0890	0.000	1	106.8523	0.045	3	107.4013	1.236	4	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-3:H-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|S<3>,4|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|S<3>,3|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]H)(H){2|C<3>,3|H<1>}	106.7340	0.083	2	106.7340	0.007	2	106.8523	0.045	3	107.4013	1.236	4	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:3:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-3:O-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,4|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|C<3>,1|O<1>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]C)(O){2|C<3>,3|H<1>}	109.0480	0.000	1	109.0480	0.000	1	109.0480	0.000	1	107.4013	1.236	4	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:4:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,5|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|O<1>,4|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(O){2|C<3>,3|H<1>}	109.4400	0.000	1	109.4400	0.000	1	109.0159	0.157	10	108.9978	0.145	11	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:4:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CC)(O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){2|C<4>,4|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CC)(O){2|C<3>,3|H<1>}	108.9170	0.412	7	108.9170	0.169	7	109.0159	0.157	10	108.9978	0.145	11	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:4:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(O)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){6|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|O<1>,4|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(O){2|C<3>,3|H<1>}	109.1500	0.339	2	109.1500	0.115	2	109.0159	0.157	10	108.9978	0.145	11	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:3:4:	3:4:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:O-1:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(C[5]C[5]O)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(O)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(C[5]C[5]O){3|C<3>,3|H<1>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H){1|Br<1>,1|O<1>,3|H<1>,4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(O){1|Br<1>,1|H<1>,3|C<3>}	108.8170	0.000	1	108.8170	0.000	1	108.8170	0.000	1	108.9978	0.145	11	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:4:2:	3:4:3:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:C[5]-4:C-3:	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]N)(C[5]C[5]C)	N[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(N[5a]C[5a])	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]H)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]C[5a]N)(C[5]C[5]C){5|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	109.6590	0.000	1	109.6590	0.000	1	108.8835	1.203	2	108.8835	1.203	2	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:4:2:	3:4:3:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:C[5]-4:C-3:	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]C)(C[5]C[5]C)	N[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(N[5a]N[5a])	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]2)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]C)(C[5]C[5]C){4|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5]C[5]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CC[6a]2){1|C<4>,2|H<1>,2|N<2>}	108.1080	0.000	1	108.1080	0.000	1	108.8835	1.203	2	108.8835	1.203	2	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:4:3:	3:2:1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5,5a]-3:S[5]-2:S-1:	C[5,5a](N[5,5a]C[5a]P[5])(C[5a]C[5a]C)(C[5]S[5]S)	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C)	C[5](C[5,5a]N[5,5a]C[5a])(S[5]P[5])(S)	C[5,5a](N[5,5a]C[5a]P[5])(C[5a]C[5a]C)(C[5]S[5]S){1|C<3>,1|S<1>,2|C<4>}	N[5,5a](C[5,5a]C[5a]C[5])(P[5]C[6a]S[5]S)(C[5a]C[5a]C){1|S<1>,2|C<3>,2|C<4>}	C[5](C[5,5a]N[5,5a]C[5a])(S[5]P[5])(S){1|C<4>,1|S<1>,3|C<3>}	117.5450	0.000	1	117.5450	0.000	1	117.5450	0.000	1	117.5450	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	3:4:3:	3:3:4:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a,6a]-3:C[5,6]-4:C[5,5a]-3:	C[5,5a]-3:C[5,6]-3:C-4:	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)(C[5]C[5,6]C)	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5])	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(CSiHH)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)(C[5]C[5,6]C){1|H<1>,2|C<3>,2|C<4>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5]){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(CSiHH){2|C<3>,2|C<4>,4|H<1>}	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	107.3580	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	4:3:3:	3:3:3:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6]-3:C[5a]-3:	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H)	N[5,5a](C[5,6]C[5,6]O[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a])	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	N[5,5a](C[5,6]C[5,6]O[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a]){1|B<4>,2|O<2>,3|H<1>,5|C<3>}	108.3935	0.194	2	108.3767	0.020	3	108.3767	0.020	3	108.3767	0.020	3	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	4:3:3:	3:3:3:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6]-3:C[5a]-3:	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H)	N[5,5a](C[5,6]C[5,6]O[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a])	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	N[5,5a](C[5,6]C[5,6]O[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){2|H<1>,3|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6])(C[5a]C[5a]N[5a]){1|O<1>,1|O<2>,4|H<1>,5|C<3>}	108.3430	0.000	1	108.3767	0.020	3	108.3767	0.020	3	108.3767	0.020	3	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	4:3:3:	3:4:1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6]-4:O-1:	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]O)(C[5a]C[5a]H)	N[5,5a](C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6]H)(O)	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]O)(C[5a]C[5a]H){2|C<4>,4|H<1>}	N[5,5a](C[5,6]C[5,6]C[6]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<4>,5|H<1>}	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6]C[5,6]C[6]H)(O){2|C<3>,2|C<4>,4|H<1>}	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	4:3:3:	4:3:1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5,5]-4:C[5,5a]-3:O-1:	C[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)(C[5a]C[5a]H)	N[5,5a](C[5,5]C[5,5]N[5]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5,5a]N[5,5a]C[5a])(O)	C[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	N[5,5a](C[5,5]C[5,5]N[5]H)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]C)(C[5,5a]N[5,5a]C[5a])(O){1|N<3>,2|H<1>,4|C<3>}	109.1783	0.102	3	109.1783	0.010	3	109.1783	0.010	3	109.1783	0.010	3	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	5:3:3:	3:3:1:	N[5,5a]-3:C[5]-3:C[5a]-3:	Si[4,5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5]-3:C[5,5a]-3:H-1:	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](N[5,5]Si[4,5,5]C[5,6a])(C[5,5a]N[5,5a]C[5a])(H)	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N[5,5a](Si[4,5,5]N[5,5]C[4]2O[5])(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,2|C<3>,7|H<1>}	C[5](N[5,5]Si[4,5,5]C[5,6a])(C[5,5a]N[5,5a]C[5a])(H){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	112.4393	0.374	4	112.4393	0.140	4	112.4393	0.140	4	112.3030	0.128	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	5:3:3:	3:3:1:	N[5,5a]-3:C[5]-3:C[5a]-3:	Si[5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5]-3:C[5,5a]-3:H-1:	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	N[5,5a](Si[5,5]N[5,5]C[6a]O[5]C)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,5a]N[5,5a]C[5a])(H)	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5,5a](Si[5,5]N[5,5]C[6a]O[5]C)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){3|H<1>,4|C<3>}	C[5](N[5,5]C[5,6a]Si[5,5])(C[5,5a]N[5,5a]C[5a])(H){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	112.0305	0.019	2	112.0305	0.000	2	112.0305	0.000	2	112.3030	0.128	6	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	6:3:3:	3:3:1:	N[5,5a]-3:C[5]-3:C[5a]-3:	Si[3x5]-6:C[5,5a]-3:C[5a]-3:	N[5,5]-3:C[5,5a]-3:H-1:	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	N[5,5a](Si[3x5]N[5,5a]N[5,5]2C[6a]2)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H)	C[5](N[5,5]C[5,6a]Si[3x5])(C[5,5a]N[5,5a]C[5a])(H)	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){2|H<1>,2|N<3>,3|C<3>}	N[5,5a](Si[3x5]N[5,5a]N[5,5]2C[6a]2)(C[5,5a]C[5a]C[5])(C[5a]C[5a]H){3|H<1>,9|C<3>}	C[5](N[5,5]C[5,6a]Si[3x5])(C[5,5a]N[5,5a]C[5a])(H){1|H<1>,2|N<3>,6|C<3>}	115.1642	0.342	8	115.1642	0.117	8	115.1642	0.117	8	115.1642	0.117	8	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	C[5]	3:3:3:	6:3:3:	3:3:2:	N[5,5a]-3:C[5]-3:C[5a]-3:	Si[5,5]-6:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[6a]-3:O[5]-2:	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]C[6a]O[5])(C[5a]C[5a]C)	N[5,5a](Si[5,5]N[5,5a]O[5]2NN)(C[5,5a]C[5a]C[5])(C[5a]C[5a]C)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O[5]Si[5,5])	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]C[6a]O[5])(C[5a]C[5a]C){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|N<2>}	N[5,5a](Si[5,5]N[5,5a]O[5]2NN)(C[5,5a]C[5a]C[5])(C[5a]C[5a]C){2|C<4>,4|C<3>}	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O[5]Si[5,5]){1|C<4>,1|N<3>,1|O<2>,2|H<1>,2|N<2>,4|C<3>}	111.8505	0.421	2	111.8505	0.177	2	111.8505	0.177	2	111.8505	0.177	2	110.1320	9.191	55	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,5a]	N[5a]	C[5]	3:3:3:	3:3:3:	3:3:3:	C[5,5a]-3:N[5a]-3:C[5]-3:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a](C[5,5a]C[5a]N[5])(N[5a]C[5a]C[6a])(C[5]C[5a]C[5])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O)(C[6a]C[6a]2)	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]S[5a])(C[5]N[5]O)	C[5,5a](C[5,5a]C[5a]N[5])(N[5a]C[5a]C[6a])(C[5]C[5a]C[5]){1|S<2>,2|O<1>,5|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5a]C[5a]S[5a])(C[5]N[5]O){1|H<1>,6|C<3>}	145.3680	0.000	1	145.3680	0.000	1	145.3680	0.000	1	145.3680	0.000	1	145.3680	0.000	1	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5,6]	3:3:3:	3:3:4:	3:3:3:	C[5,6]-3:N[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5,6]-3:N[6]-3:	C[5,6a](C[5,6]C[5,6]N[6])(N[5,6a]C[6a]C[5])(C[6a]C[6,6a]H)	N[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6,6a]O)(C[5]C[5,6]HH)	C[5,6](C[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(N[6]C[6,6a]O)	C[5,6a](C[5,6]C[5,6]N[6])(N[5,6a]C[6a]C[5])(C[6a]C[6,6a]H){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	N[5,6a](C[5,6a]C[5,6]C[6a])(C[6a]C[6,6a]O)(C[5]C[5,6]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5,6](C[5,6a]N[5,6a]C[6a])(C[5,6]C[5]C[6])(N[6]C[6,6a]O){4|C<3>,4|H<1>}	104.9805	0.211	2	104.9805	0.045	2	104.9805	0.045	2	104.9805	0.045	2	104.9805	0.045	2	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:2:3:	3:3:3:	3:3:1:	N[5,6a]-3:N[6a]-2:C[5]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:O-1:	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O){1|O<1>,4|C<3>}	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(O){1|Cl<1>,4|C<3>}	107.3655	0.019	2	107.2547	0.037	3	107.2547	0.037	3	107.2547	0.037	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:2:3:	3:3:3:	3:3:1:	N[5,6a]-3:N[6a]-2:C[5]-3:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:O-1:	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O)	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(O)	C[5,6a](N[5,6a]C[5,6a]C[6a])(N[6a]C[6a,6a])(C[5]C[5,6a]O){1|O<1>,4|C<3>}	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(O){1|H<1>,4|C<3>}	107.0330	0.000	1	107.2547	0.037	3	107.2547	0.037	3	107.2547	0.037	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:2:3:	3:3:4:	3:4:3:	N[5,6a]-3:N[6a]-2:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]C)	N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]HH)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CC[6a]H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]C){1|C<3>,1|N<2>,1|O<1>,4|H<1>}	N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CC[6a]H){2|C<3>,2|H<1>}	108.3800	0.000	1	108.3800	0.000	1	108.5310	0.046	2	108.5310	0.046	2	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:2:3:	3:3:4:	3:4:3:	N[5,6a]-3:N[6a]-2:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]C)	N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]HH)	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CN[6]H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(C[5]C[5]C){1|O<1>,2|C<3>,4|H<1>}	N[5,6a](C[5,6a]N[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]HH){2|H<1>,3|C<3>}	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CN[6]H){2|C<3>,2|H<1>}	108.6820	0.000	1	108.6820	0.000	1	108.5310	0.046	2	108.5310	0.046	2	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:2:	3:2:2:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:N-2:	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC)	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N){1|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC){1|H<1>,2|C<3>}	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:2:	3:2:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:N[5]-2:N-3:	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC[5a]H)	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N){1|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){1|C<3>,1|N<3>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]S[5])(NC[5a]H){1|H<1>,2|C<3>}	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	108.5060	0.000	1	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:2:	3:3:2:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:N[5]-2:	C[5,6a](N[5,6a]C[6a]S[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]N[6a])(N[5]S[5])	C[5,6a](N[5,6a]C[6a]S[5])(C[5]C[6a]N[5])(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5]){2|C<3>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]N[6a])(N[5]S[5]){2|H<1>,4|C<3>}	109.4070	0.000	1	109.4070	0.000	1	109.4070	0.000	1	109.4070	0.000	1	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:	N[5,5a]-3:C[5,6a]-3:S-1:	C[5,6a](N[5,6a]C[5,5a]C[6a])(C[5]N[5,5a]S)(C[6a]C[6a]C)	N[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]N[5,6a]C[6a])(S)	C[5,6a](N[5,6a]C[5,5a]C[6a])(C[5]N[5,5a]S)(C[6a]C[6a]C){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N[5,6a](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|S<1>,2|C<4>,3|C<3>}	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]N[5,6a]C[6a])(S){1|C<4>,1|N<2>,4|C<3>}	107.5480	0.000	1	107.5480	0.000	1	107.5480	0.000	1	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5])(C[6a]C[6a]H)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<4>,2|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6]N[5])(C[6a]C[6a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){1|H<1>,3|C<3>}	106.0595	0.011	2	106.0595	0.000	2	106.1099	0.069	16	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<4>,2|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){1|H<1>,3|C<3>}	106.1171	0.282	14	106.1171	0.079	14	106.1099	0.069	16	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]N[5]Rh)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]N[5]H){1|Rh<6>,1|C<3>,1|H<1>,2|C<4>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]C)(C[5]N[5]Rh){1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){1|Rh<6>,1|C<4>,2|C<3>}	105.4735	0.155	2	105.4735	0.024	2	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<3>,1|C<4>,3|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){2|C<3>,2|H<1>}	107.4060	1.009	5	107.4060	1.018	5	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Ir)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|Ir<6>,2|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Ir){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H){1|Ir<6>,1|H<1>,4|C<3>}	106.9895	1.343	2	106.5403	1.003	4	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Ir)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|Ir<6>,2|C<3>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Ir){2|C<3>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H){1|Ir<6>,1|H<1>,4|C<3>}	106.0910	0.631	2	106.5403	1.003	4	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|Rh<6>,1|C<3>,1|C<4>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){1|Rh<6>,1|H<1>,2|C<3>}	105.5940	0.341	2	105.5940	0.116	2	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]S)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]S){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){1|H<1>,1|S<1>,2|C<3>}	105.7527	0.193	3	105.7527	0.037	3	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]P)(C[5]N[5]Pd)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|Pd<4>,1|H<1>,1|P<4>,2|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]P)(C[5]N[5]Pd){2|C<3>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H){1|Pd<4>,1|H<1>,4|C<3>}	105.7150	0.000	1	105.7150	0.000	1	106.3705	1.073	17	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]N[5]O)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]N[5]O)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]N[5]O){1|C<4>,2|C<3>,2|O<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]N[5]O){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	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>}	106.7410	0.000	1	106.7410	0.000	1	106.7410	0.000	1	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]Pd)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H)	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|Pd<4>,1|H<1>,3|C<3>}	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]Pd){1|O<2>,2|H<1>,4|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[6a]C[5])(H){1|Pd<4>,1|H<1>,4|C<3>}	106.2160	0.000	1	106.2160	0.000	1	106.6100	0.620	4	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:H-1:	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H)	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]Rh)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H)	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(C[5]N[5]H){1|Rh<6>,1|C<4>,1|H<1>,2|C<3>}	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]C[5])(C[5]N[5]Rh){1|C<4>,3|C<3>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(H){1|Rh<6>,1|H<1>,2|C<3>}	106.7413	0.909	3	106.7413	0.826	3	106.6100	0.620	4	106.3279	0.601	39	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:2:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:C-2:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(CC)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]C){1|Rh<4>,1|C<3>,1|C<4>,2|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(CC){1|Rh<4>,1|H<1>,2|C<3>}	105.7130	0.733	2	105.7130	0.537	2	105.7130	0.537	2	105.7130	0.537	2	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh)	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H){1|Rh<4>,1|C<4>,2|H<1>,3|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C){1|Rh<4>,1|H<1>,2|F<1>,4|C<3>}	105.5880	0.242	2	105.8363	0.103	4	105.9688	0.165	5	106.1627	0.357	6	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh)	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H){1|Rh<4>,1|C<4>,2|H<1>,3|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Rh){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C){1|Rh<4>,3|H<1>,4|C<3>}	106.0845	0.053	2	105.8363	0.103	4	105.9688	0.165	5	106.1627	0.357	6	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:N[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Se)	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]N[5])(C[6a]C[6a]H){1|Se<1>,1|C<4>,2|H<1>,3|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Se){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C){1|Se<1>,3|H<1>,4|C<3>}	106.4990	0.000	1	106.4990	0.000	1	105.9688	0.165	5	106.1627	0.357	6	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:B[5]-3:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a](N[5,6a]C[6a]B[5])(C[6a]N[5a,6a]C)(C[5]C[6a]C[5])	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]C)(B[5]C[6a]C[5])	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2)	C[5,6a](N[5,6a]C[6a]B[5])(C[6a]N[5a,6a]C)(C[5]C[6a]C[5]){1|B<3>,1|C<4>,5|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]C)(B[5]C[6a]C[5]){1|C<4>,1|N<3>,5|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]B[5])(C[6a]C[6a]2){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	107.1320	0.000	1	107.1320	0.000	1	107.1320	0.000	1	106.1627	0.357	6	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:4:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:B[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a](N[5,6a]B[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(B[6a]C[6a,6a]O)(C[5]C[5]O)	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3)	C[5,6a](N[5,6a]B[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(B[6a]C[6a,6a]O)(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3){1|B<3>,1|C<3>,1|H<1>,1|O<1>}	107.6610	0.000	1	107.6610	0.000	1	107.6610	0.000	1	107.1123	0.585	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:4:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:C-4:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]O)	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]C){1|C<4>,2|C<3>,2|O<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]O){1|H<1>,2|C<3>,2|C<4>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)(CH3){1|H<1>,1|O<1>,2|C<3>}	107.4370	0.000	1	107.4370	0.000	1	107.4370	0.000	1	107.1123	0.585	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:3:	3:3:4:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:C-4:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]C)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Fe)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]H)(CH3)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]C){1|Fe<5>,1|C<3>,3|H<1>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(C[5]N[5]Fe){1|C<3>,1|C<4>,3|H<1>}	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]H)(CH3){1|Fe<5>,1|H<1>,2|C<3>}	106.2390	0.000	1	106.2390	0.000	1	106.2390	0.000	1	107.1123	0.585	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:4:	3:3:1:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:N[5]-3:O-1:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[5a,6a]H)(C[5]N[5]O)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]O)(C[5]N[5]CO)	C[5](C[5,6a]N[5,6a]C[6a])(N[5]C[5]C)(O)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[5a,6a]H)(C[5]N[5]O){1|C<4>,1|O<1>,1|O<2>,3|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[5a,6a]O)(C[5]N[5]CO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	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>}	107.7570	0.000	1	107.7570	0.000	1	107.7570	0.000	1	107.7570	0.000	1	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:4:	3:3:3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CC)	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CC){2|H<1>,3|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|N<2>,2|C<4>,3|H<1>,5|C<3>}	107.7470	0.000	1	107.7690	0.001	2	107.7690	0.001	2	107.5917	0.095	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:4:	3:3:3:	N[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]H)	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CC)	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5,6a](N[5,6a]C[6a]C[5])(C[5]C[6a]C[5])(C[6a]C[6a]H){1|O<1>,3|C<4>,4|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]CC){2|H<1>,3|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|N<2>,2|C<4>,3|H<1>,5|C<3>}	107.7910	0.000	1	107.7690	0.001	2	107.7690	0.001	2	107.5917	0.095	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	C[5]	3:3:3:	3:3:4:	3:3:3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[6a]C[5])	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]CC)	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[6a]C[5]){1|O<1>,2|C<4>,5|C<3>}	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[5]CC){1|H<1>,4|C<3>}	C[5](C[5,6a]N[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2){1|N<2>,2|C<4>,3|H<1>,5|C<3>}	107.2370	0.000	1	107.2370	0.000	1	107.2370	0.000	1	107.5917	0.095	3	106.6781	1.155	62	108.7022	19.405	127
727	813	818	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	C[5,6]	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:C[5,6]-3:C[5a]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:N[5,6]-3:N[5]-3:	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]N[5])(C[5a]C[5a,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]H)	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]N[5])(C[5a]C[5a,6a]C){2|H<1>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5,6]C[5a])(C[6]C[6]H){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5,6a]C[6])(N[5]C[5,6a]H){1|N<2>,2|C<4>,4|C<3>}	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1
727	813	830	0:SP2_SP-NON_SP2	C[5a]	N[5a]	F	3:2:1:	3:3:1:	3:	N[5a]-3:N[5a]-2:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H)	F(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(F){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H){1|C<4>}	F(C[5a]N[5a]2)	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	118.7530	0.000	1	118.2687	0.920	4	118.2687	0.920	4
727	813	830	0:SP2_SP-NON_SP2	C[5a]	N[5a]	F	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:F-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H)	F(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H){1|C<3>,1|H<1>}	F(C[5a]C[5a]N[5a])	117.5550	0.785	2	117.5550	0.616	2	117.5550	0.616	2	117.5550	0.616	2	118.2687	0.920	4	118.2687	0.920	4
727	813	830	0:SP2_SP-NON_SP2	C[5a]	N[5a]	F	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:F-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F)	N[5a](C[5]C[5,5]O[5]H)(C[5a]C[5a]F)(C[5a]N[5a]H)	F(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F){1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5]C[5,5]O[5]H)(C[5a]C[5a]F)(C[5a]N[5a]H){1|O<2>,2|C<4>,2|H<1>}	F(C[5a]C[5a]N[5a])	119.2120	0.000	1	119.2120	0.000	1	119.2120	0.000	1	119.2120	0.000	1	118.2687	0.920	4	118.2687	0.920	4
727	813	846	0:SP2_SP2_SP2	C[5a]	N[5a]	C[4]	3:2:3:	3:3:3:	3:2:2:	N[5a]-3:S[5a]-2:C[4]-3:	C[5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:S[4]-2:S[4]-2:	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2)	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C)	C[4](C[5a]N[5a]S[5a])(S[4]S[4])2	C[5a](N[5a]C[5a]C[5])(S[5a]N[5a])(C[4]S[4]2){1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C){1|H<1>,4|S<2>}	C[4](C[5a]N[5a]S[5a])(S[4]S[4])2{1|N<2>,2|C<3>}	126.6500	0.000	1	126.6500	0.000	1	126.6500	0.000	1	126.6500	0.000	1	123.0487	11.011	3	123.0487	11.011	3
727	813	846	0:SP2_SP2_SP2	C[5a]	N[5a]	C[4]	3:3:3:	3:3:1:	3:3:3:	C[4]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[4,6]-3:C[5a]-3:C[4]-3:	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H)	C[4](C[4,6]C[4,6]O[6])(C[5a]C[5a]N[5a])(C[4]C[4,6]O)	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[4](C[4,6]C[4,6]O[6])(C[5a]C[5a]N[5a])(C[4]C[4,6]O){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	120.1150	0.000	1	120.1150	0.000	1	120.1150	0.000	1	120.1150	0.000	1	123.0487	11.011	3	123.0487	11.011	3
727	813	846	0:SP2_SP2_SP2	C[5a]	N[5a]	C[4]	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-3:C[4]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:C[4]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(H)	C[4](C[5a]C[5a]N[5a])(C[4]C[4]HH)(C[4]C[4]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2){1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(H){1|C<4>,2|H<1>,3|C<3>}	C[4](C[5a]C[5a]N[5a])(C[4]C[4]HH)(C[4]C[4]H){2|C<3>,4|H<1>}	122.3810	0.000	1	122.3810	0.000	1	122.3810	0.000	1	122.3810	0.000	1	123.0487	11.011	3	123.0487	11.011	3
727	813	846	0:SP2_SP2_SP3	C[5a]	N[5a]	C[4]	3:3:3:	3:3:4:	3:3:4:	N[5a]-3:C[5a]-3:C[4]-3:	C[5a,6a]-3:C[5a]-3:C[4]-4:	C[5a]-3:N[4]-3:C[4]-4:	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(C[4]C[4]N[4]H)	C[4](C[5a]C[5a]N[5a])(N[4]C[6a]C[4])(C[4]C[4]CC)	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4]){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(C[4]C[4]N[4]H){1|H<1>,1|N<2>,1|N<3>,3|C<4>,4|C<3>}	C[4](C[5a]C[5a]N[5a])(N[4]C[6a]C[4])(C[4]C[4]CC){1|C<4>,1|N<2>,1|O<1>,4|C<3>}	126.4040	0.000	1	126.4040	0.000	1	126.4040	0.000	1	126.4040	0.000	1	126.4040	0.000	1	126.4040	0.000	1
727	813	846	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	C[4,6]	3:3:3:	3:3:4:	3:3:3:	C[4,6]-3:N[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[4,6]-3:C[4]-3:	C[5a,6](C[4,6]C[4,6]C[4])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C)	N[5a,6](C[5a,6]C[4,6]C[5a])(C[5a]C[5a]C)(B[6]O[6]FF)	C[4,6](C[5a,6]N[5a,6]C[5a])(C[4,6]C[4]O[6])(C[4]C[4]O)	C[5a,6](C[4,6]C[4,6]C[4])(N[5a,6]C[5a]B[6])(C[5a]C[5a]C){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|F<1>}	N[5a,6](C[5a,6]C[4,6]C[5a])(C[5a]C[5a]C)(B[6]O[6]FF){2|C<3>,2|C<4>}	C[4,6](C[5a,6]N[5a,6]C[5a])(C[4,6]C[4]O[6])(C[4]C[4]O){1|B<4>,1|C<4>,3|C<3>}	114.9740	0.000	1	114.9740	0.000	1	114.9740	0.000	1	114.9740	0.000	1	114.9740	0.000	1	114.9740	0.000	1
727	813	849	0:SP2_SP2_SP3	C[5a]	N[5a]	P[6]	3:3:4:	3:2:4:	3:2:2:1:	C[5a]-3:N[5a]-3:P[6]-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[6]-2:N[6]-2:F-1:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2F)	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH)	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(F)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2F){1|Fe<10>,2|C<4>,2|P<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH){1|C<4>,1|F<1>,2|N<2>}	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(F){2|C<4>,3|N<2>,4|F<1>}	125.6030	0.000	1	125.6030	0.000	1	125.6030	0.000	1	125.6030	0.000	1	127.3438	2.092	5	127.3438	2.092	5
727	813	849	0:SP2_SP2_SP3	C[5a]	N[5a]	P[6]	3:3:4:	3:2:4:	3:2:2:2:	C[5a]-3:N[5a]-3:P[6]-4:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[6]-2:N[6]-2:C-2:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2C)	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH)	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(CC)	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(P[6]N[6]2C){1|Fe<10>,2|C<4>,2|P<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH){1|C<2>,1|C<4>,2|N<2>}	P[6](C[5a]C[5a]N[5a])(N[6]P[6])2(CC){4|Cl<1>,2|C<4>,3|N<2>}	127.0780	0.000	1	127.0780	0.000	1	127.0780	0.000	1	127.0780	0.000	1	127.3438	2.092	5	127.3438	2.092	5
727	813	849	0:SP2_SP2_SP3	C[5a]	N[5a]	P[6]	4:3:3:	3:2:4:	3:3:2:2:	P[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:N[6]-2:N[6]-2:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C)	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH)	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>,2|P<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|C<4>,2|N<2>}	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2{4|Cl<1>,1|N<3>,3|C<4>,4|N<2>}	126.4020	0.000	1	128.0127	1.962	3	128.0127	1.962	3	128.0127	1.962	3	127.3438	2.092	5	127.3438	2.092	5
727	813	849	0:SP2_SP2_SP3	C[5a]	N[5a]	P[6]	4:3:3:	3:2:4:	3:3:2:2:	P[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:N[6]-2:N[6]-2:	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C)	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH)	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2	C[5a](P[6]C[5a]N[6]2)(C[5a]N[5a]C[5])(N[5a]N[5a]C){1|Fe<10>,1|C<3>,1|N<3>,2|C<4>,2|P<4>}	N[5a](C[5a]C[5a]P[6])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|C<4>,2|N<2>}	P[6](C[5a]C[5a]N[5a])2(N[6]P[6])2{4|Cl<1>,4|C<4>,5|N<2>}	128.8180	0.182	2	128.0127	1.962	3	128.0127	1.962	3	128.0127	1.962	3	127.3438	2.092	5	127.3438	2.092	5
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	N[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[6a,6a]-3:C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a])	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH)	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>,3|C<4>}	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	123.9460	0.000	1	123.9460	0.000	1	123.9460	0.000	1	123.9460	0.000	1	123.9460	0.000	1	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6,6]	3:3:3:	3:2:1:	3:4:3:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6,6]-4:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]N[5a]H)	N[5a](C[5a,6]C[5a,6]N[6,6])(N[5a]C[5a])(H)	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]2O)(C[6]C[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]N[5a]H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	N[5a](C[5a,6]C[5a,6]N[6,6])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6]2O)(C[6]C[6]O){1|C<3>,1|N<2>,2|C<4>,7|H<1>}	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	125.6947	1.436	3	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6,6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]N[6,6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a]){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	N[5a](C[5a,6]C[5a,6]N[6,6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH){1|C<4>,1|N<2>,4|C<3>}	125.0555	0.648	2	125.0555	0.420	2	125.0555	0.420	2	125.0555	0.420	2	125.6947	1.436	3	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:2:4:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6,6]H)	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6,6]H){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	126.1890	0.000	1	126.1890	0.000	1	126.1890	0.000	1	126.1890	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:1:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H){1|O<2>,2|C<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){2|H<1>,3|C<3>}	126.5080	0.870	2	126.5080	0.756	2	126.8183	0.667	3	126.8183	0.667	3	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:1:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H){1|O<1>,2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)(H){1|N<3>,2|C<3>,2|H<1>}	127.4390	0.000	1	127.4390	0.000	1	126.8183	0.667	3	126.8183	0.667	3	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:1:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6a]-3:S-4:	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(SC[6a]OO){1|C<4>,2|H<1>,4|C<3>}	122.9420	0.000	1	122.9420	0.000	1	122.9420	0.000	1	122.9420	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	125.6395	0.776	2	125.7856	0.304	7	125.7856	0.304	7	125.7856	0.304	7	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	126.7880	0.000	1	125.7856	0.304	7	125.7856	0.304	7	125.7856	0.304	7	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	125.6080	0.126	4	125.7856	0.304	7	125.7856	0.304	7	125.7856	0.304	7	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,3|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	125.3070	0.000	1	125.3070	0.000	1	125.6720	0.266	2	125.7537	0.153	3	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>,4|C<4>}	126.0370	0.000	1	126.0370	0.000	1	125.6720	0.266	2	125.7537	0.153	3	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(H){1|C<4>,1|N<2>,6|C<3>}	125.9170	0.000	1	125.9170	0.000	1	125.9170	0.000	1	125.7537	0.153	3	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C[6a]-3:	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6]){1|C<4>,1|H<1>,7|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,8|C<3>}	124.8040	0.000	1	124.8040	0.000	1	124.8040	0.000	1	124.8040	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH){1|C<4>,1|N<2>,4|C<3>}	124.1430	0.000	1	124.1430	0.000	1	125.5628	0.736	5	125.5628	0.736	5	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH){1|C<4>,1|N<2>,2|C<3>}	125.9177	0.376	4	125.9177	0.142	4	125.5628	0.736	5	125.5628	0.736	5	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|C<2>,1|C<3>,1|N<2>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){4|C<3>}	128.4080	0.000	1	128.6156	0.025	5	128.6156	0.025	5	128.6156	0.025	5	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|N<2>,2|C<3>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,4|C<3>}	128.6675	0.122	4	128.6156	0.025	5	128.6156	0.025	5	128.6156	0.025	5	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:3:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,3|C<3>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC)(H){1|N<2>,3|C<3>}	129.2370	0.000	1	129.2370	0.000	1	129.2370	0.000	1	129.2370	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:4:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:O-1:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]O){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH){1|O<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	129.5530	0.000	1	129.5530	0.000	1	129.5530	0.000	1	129.5530	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:4:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Ir)(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(CH3)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]C){1|Ir<6>,1|C<3>,1|C<4>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Ir)(CCHH){2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]H)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	130.4100	0.000	1	130.4100	0.000	1	130.4100	0.000	1	130.4100	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3){1|C<2>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){2|C<4>,2|H<1>,4|C<3>}	124.4150	0.000	1	124.4150	0.000	1	124.4150	0.000	1	124.4150	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:4:	4:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C-4:	B[5a,6]-4:C[5a,6]-3:S-4:	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CH3)	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]B[5a,6]S){1|F<1>,1|N<3>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CH3){1|B<4>,1|H<1>,1|N<2>,1|S<4>,2|C<3>}	N[6](B[5a,6]N[5a,6]O[5a]F)(C[5a,6]C[5a,6]N[5a])(SC[6a]OO){1|C<4>,1|N<2>,4|C<3>}	126.3810	0.000	1	126.3810	0.000	1	126.3810	0.000	1	126.3810	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:3:	3:4:3:	3:3:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[5a,6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])(CC[5]HH)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[5a,6]C){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])(CC[5]HH){1|C<4>,1|N<2>,4|C<3>}	129.4550	0.000	1	129.4550	0.000	1	129.4550	0.000	1	129.4550	0.000	1	126.6404	3.194	32	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a,6]	N[6]	3:3:3:	3:3:4:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[6])(B[6]N[5a,6]FF)	N[6](C[5a]N[5a,6]C[5a])(C[6]C[6]HH)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,2|F<1>,5|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]N[6])(B[6]N[5a,6]FF){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5a]N[5a,6]C[5a])(C[6]C[6]HH)2{1|B<4>,1|O<2>,2|C<3>,5|H<1>}	126.8460	0.000	1	126.8460	0.000	1	126.8460	0.000	1	126.8460	0.000	1	126.8460	0.000	1	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a]	N[6]	3:2:3:	3:3:1:	4:3:3:	N[5a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[6]-3:C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[6]C[6]2){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H){1|C<4>,1|H<1>,3|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(C[5a]N[5a]2){2|H<1>,6|C<3>}	123.6790	0.000	1	123.6790	0.000	1	123.6790	0.000	1	123.6790	0.000	1	123.0041	2.748	9	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a]	N[6]	3:2:3:	3:3:4:	3:4:4:	N[5a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH)	N[6](C[5a]N[5a]2)(C[6]C[6]HH)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH){1|H<1>,2|C<3>,2|C<4>}	N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	121.1590	0.000	1	121.1590	0.000	1	121.1590	0.000	1	121.1590	0.000	1	123.0041	2.748	9	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a]	N[6]	3:3:3:	3:2:4:	3:4:3:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6]-4:C[6]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a])(CH3)	N[6](C[5a]C[5a]N[5a])(C[6]C[5a,6]CS)(C[6]N[6]C)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(N[6]C[6]2){1|C<3>,1|C<4>,1|N<2>,1|S<2>,2|C<2>}	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a])(CH3){1|C<3>,1|S<2>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[5a,6]CS)(C[6]N[6]C){1|C<4>,1|N<2>,1|S<2>,3|C<3>}	121.8150	0.000	1	121.8150	0.000	1	121.8150	0.000	1	121.8150	0.000	1	123.0041	2.748	9	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a]	N[6]	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(N[6]C[6]2){1|O<1>,2|C<4>,5|H<1>}	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H){1|C<2>,1|O<1>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<2>,1|C<3>,1|C<4>,1|N<3>,5|H<1>}	120.2070	0.000	1	120.2070	0.000	1	120.2070	0.000	1	120.2070	0.000	1	123.0041	2.748	9	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a]	N[6]	3:3:3:	3:3:3:	3:4:4:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(C[6a]C[6a]2)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|N<2>,1|N<3>,2|C<3>,4|H<1>}	122.3990	0.000	1	122.3990	0.000	1	122.3990	0.000	1	122.3990	0.000	1	123.0041	2.748	9	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP2	C[5a]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(CH3)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){3|C<4>,4|H<1>}	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]C)(CH3){1|N<3>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,4|H<1>}	124.4445	0.271	4	124.4445	0.073	4	124.4445	0.073	4	124.4445	0.073	4	123.0041	2.748	9	125.8132	4.920	46
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:3:	3:4:4:	N[5a,6]-3:C[5a,6]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6]C[5a]C[6])	N[6](C[5a,6]C[5a,6]N[5a,6])(C[6]C[6]HH)(CC[6a]HH)	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6]C[5a]C[6]){3|C<3>,3|C<4>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a,6])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	N[5a,6a]-3:C[5a,6]-3:N[6]-3:	C[6a,6a]-3:C[5a,6]-3:C[5a,6a]-3:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a])	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH)	C[5a,6](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]C[6])(N[6]C[6]C){1|C<4>,3|C<3>,5|H<1>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(C[5a,6a]C[5a]C[6a]){1|N<2>,2|H<1>,3|C<3>,3|C<4>}	N[6](C[5a,6]N[5a,6a]C[5a,6])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|H<1>,3|C<3>}	124.1890	0.000	1	124.1890	0.000	1	124.1890	0.000	1	124.1890	0.000	1	124.1890	0.000	1	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6,6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:C[6]-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a])	N[5a](C[5a,6]C[5a,6]N[6,6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]C[6a]N[5a]){1|C<4>,1|N<3>,3|C<3>,6|H<1>}	N[5a](C[5a,6]C[5a,6]N[6,6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]N[6,6]HH)(C[6]C[5a,6]HH){1|C<4>,1|N<2>,4|C<3>}	125.1985	0.322	2	125.1985	0.104	2	125.1985	0.104	2	125.1985	0.104	2	125.1985	0.104	2	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:3:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6a]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6a]H){3|H<1>,4|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,3|C<3>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	126.6920	0.000	1	126.6920	0.000	1	126.6920	0.000	1	126.6920	0.000	1	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,3|C<4>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]C)(H){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	124.8460	0.000	1	124.8460	0.000	1	125.1100	0.139	2	124.8993	0.203	3	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6,6]H){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,4|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(H){1|N<2>,2|C<3>,2|H<1>,4|C<4>}	125.3740	0.000	1	125.3740	0.000	1	125.1100	0.139	2	124.8993	0.203	3	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]H){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,3|C<4>,3|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(H){1|C<4>,1|N<2>,4|C<3>}	124.4780	0.000	1	124.4780	0.000	1	124.4780	0.000	1	124.8993	0.203	3	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:3:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C[6a]-3:	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[6a]N[5a])(N[6]C[6a]C[6]){1|C<4>,1|H<1>,7|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6a]C[6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,8|C<3>}	125.0810	0.000	1	125.0810	0.000	1	125.0810	0.000	1	125.0810	0.000	1	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]HH)(CC[6a]HH){1|C<4>,1|N<2>,4|C<3>}	125.3520	0.000	1	125.3520	0.000	1	125.5303	0.385	7	125.5303	0.385	7	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6,6]HH)(CC[6a]HH){1|C<4>,1|N<2>,4|C<3>}	125.2173	0.833	3	125.2173	0.695	3	125.5303	0.385	7	125.5303	0.385	7	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C)	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]C){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|H<1>,4|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]O[6]HH)(CC[6a]HH){1|C<4>,1|N<2>,2|C<3>}	125.9027	0.302	3	125.9027	0.091	3	125.5303	0.385	7	125.5303	0.385	7	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:1:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]H){1|C<2>,1|C<4>,2|C<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CC3){1|C<2>,1|H<1>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){1|H<1>,2|C<4>,5|C<3>}	124.2330	0.000	1	124.2330	0.000	1	124.2330	0.000	1	124.2330	0.000	1	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a,6]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6]-4:S-4:	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(N[6]C[6]S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CC[6a]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(N[6]C[6]S){1|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CC[6a]HH){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(SC[6a]OO){1|C<4>,2|H<1>,3|C<3>}	124.3530	0.000	1	124.3530	0.000	1	124.3530	0.000	1	124.3530	0.000	1	125.2692	0.583	14	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	N[6]	3:3:3:	3:3:3:	3:4:4:	N[5a,6a]-3:C[5a]-3:N[6]-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N[6])	N[6](C[5a]N[5a,6a]C[5a])(C[6]C[6]HH)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2){2|C<4>,3|C<3>,5|H<1>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]N[6]){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	N[6](C[5a]N[5a,6a]C[5a])(C[6]C[6]HH)2{1|N<3>,3|C<3>,5|H<1>}	122.3800	0.000	1	122.3800	0.000	1	122.3800	0.000	1	122.3800	0.000	1	122.3800	0.000	1	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a]	N[5a]	N[6]	3:2:3:	3:3:4:	3:4:4:	N[5a]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH)	N[6](C[5a]N[5a]2)(C[6]C[6]HH)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(CC[6]HH){1|H<1>,2|C<3>,2|C<4>}	N[6](C[5a]N[5a]2)(C[6]C[6]HH)2{1|C<4>,1|N<3>,2|C<3>,4|H<1>}	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	119.5280	0.000	1	119.7425	0.466	8	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a]	N[5a]	N[6]	3:3:3:	3:3:2:	3:4:4:	N[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(N[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	N[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>,3|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|N<2>,3|C<3>,4|H<1>}	120.8320	0.000	1	120.8320	0.000	1	120.8320	0.000	1	120.8320	0.000	1	119.7425	0.466	8	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6])(CH3)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6])(CH3){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<4>,1|O<2>,2|C<3>,5|H<1>}	118.4110	0.000	1	118.4110	0.000	1	118.4110	0.000	1	119.5967	0.380	6	119.7425	0.466	8	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){2|C<4>,5|H<1>}	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH){1|N<3>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,4|H<1>}	120.0110	0.000	1	119.8338	0.053	5	119.8338	0.053	5	119.5967	0.380	6	119.7425	0.466	8	123.4524	6.778	27
727	813	856	0:SP2_SP2_SP3	C[5a]	N[5a]	N[6]	3:3:3:	3:3:4:	3:4:4:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2)	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH)	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(N[6]C[6]2){2|C<4>,5|H<1>}	N[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(CCHH){1|N<3>,2|C<4>}	N[6](C[5a]C[5a]N[5a])(C[6]C[6]HH)2{1|C<3>,1|N<2>,1|N<3>,2|C<4>,4|H<1>}	119.7895	0.241	4	119.8338	0.053	5	119.8338	0.053	5	119.5967	0.380	6	119.7425	0.466	8	123.4524	6.778	27
727	813	856	6:SP2_SP2_SP2	C[5a,6,6]	N[5a,6]	N[6,6]	3:3:3:	3:3:4:	3:3:3:	C[5a,6]-3:N[5a,6]-3:N[6,6]-3:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[5a,6,6]-3:C[6]-3:C[6]-3:	C[5a,6,6](C[5a,6]N[5a]C[6])(N[5a,6]C[5a]C[6])(N[6,6]C[6]2)	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH)	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]H)(C[6]N[6]H)	C[5a,6,6](C[5a,6]N[5a]C[6])(N[5a,6]C[5a]C[6])(N[6,6]C[6]2){1|C<3>,1|N<2>,1|N<3>,5|H<1>}	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[5a]N[5a]H)(C[6]C[6]HH){1|H<1>,3|C<3>}	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6]C[6]H)(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	125.9200	0.000	1	125.9200	0.000	1	125.9200	0.000	1	125.9200	0.000	1	123.9773	3.157	3	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6,6]	N[5a,6]	N[6,6]	3:3:3:	3:4:2:	3:3:3:	N[6,6]-3:C[5a,6]-3:N[5a,6]-3:	C[5a,6,6]-3:C[6]-4:N[5a]-2:	C[5a,6,6]-3:C[6,6a]-3:C[6]-3:	C[5a,6,6](N[6,6]C[6,6a]C[6])(C[5a,6]C[5a]C[6])(N[5a,6]N[5a]C[6])	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[6]C[6]HH)(N[5a]C[5a])	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	C[5a,6,6](N[6,6]C[6,6a]C[6])(C[5a,6]C[5a]C[6])(N[5a,6]N[5a]C[6]){1|C<4>,1|O<1>,1|P<4>,2|C<3>,4|H<1>}	N[5a,6](C[5a,6,6]C[5a,6]N[6,6])(C[6]C[6]HH)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[6,6](C[5a,6,6]C[5a,6]N[5a,6])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|N<2>,2|C<4>,3|C<3>,3|H<1>}	123.0060	0.808	2	123.0060	0.652	2	123.0060	0.652	2	123.0060	0.652	2	123.9773	3.157	3	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:2:3:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]N)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<3>,1|N<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]N){1|C<3>,3|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]H)(H){1|H<1>,1|N<2>,2|C<3>}	118.9710	0.000	1	118.9710	0.000	1	120.4545	4.402	2	120.4545	4.402	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:2:3:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]C[6]O)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|C<4>,2|O<1>}	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(C[6]C[6]O){1|C<3>,1|H<1>,2|C<4>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]O)(H){1|C<3>,2|C<4>,2|N<2>}	121.9380	0.000	1	121.9380	0.000	1	120.4545	4.402	2	120.4545	4.402	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:2:3:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]N[6]CC)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<3>,1|N<2>,1|N<3>,2|C<4>}	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]N[6]CC)(H){1|N<2>,2|C<3>}	118.3175	0.121	2	118.3175	0.015	2	118.3175	0.015	2	119.3747	3.360	3	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:2:3:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]N[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(N[6]C[6]H)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)(H)	C[5a,6](N[5a,6]N[5a]N[6])(N[5a]N[5a])(N[6]C[6]H){1|C<4>,3|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]N[5a])(N[6]C[6]H){1|C<4>,3|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]HH)(H){1|N<3>,2|H<1>,2|N<2>}	121.4890	0.000	1	121.4890	0.000	1	121.4890	0.000	1	119.3747	3.360	3	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:3:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]C[6,6a]N[5a])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]S)(H)	C[5a,6](N[5a,6]C[6,6a]N[5a])(N[5a]C[5a])(N[6]C[6]H){1|S<1>,1|S<2>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(N[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]S)(H){1|N<2>,3|C<3>}	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	119.6180	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:3:3:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6]O)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){2|H<1>,5|C<3>}	119.5970	0.000	1	119.5970	0.000	1	119.5970	0.000	1	119.5970	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:3:4:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<4>,1|N<3>,2|C<3>}	118.4680	0.000	1	118.4680	0.000	1	118.4680	0.000	1	119.2602	0.465	4	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:3:4:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H){1|C<4>,1|H<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){2|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<4>,3|C<3>}	119.2195	0.022	2	119.2195	0.000	2	119.5243	0.279	3	119.2602	0.465	4	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:3:4:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]O)(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){4|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]O)(H){1|C<4>,2|C<3>,2|H<1>}	120.1340	0.000	1	120.1340	0.000	1	119.5243	0.279	3	119.2602	0.465	4	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	120.5110	0.000	1	120.5300	0.061	4	120.9623	0.282	10	120.9623	0.282	10	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,1|S<2>,4|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<4>,1|N<2>,2|C<3>}	120.3620	0.027	2	120.5300	0.061	4	120.9623	0.282	10	120.9623	0.282	10	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){2|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){3|C<3>,3|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	120.8850	0.000	1	120.5300	0.061	4	120.9623	0.282	10	120.9623	0.282	10	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|C<4>,1|H<1>,2|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|N<2>}	120.8270	0.000	1	120.8580	0.001	3	120.9623	0.282	10	120.9623	0.282	10	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|C<4>,1|H<1>,2|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)(H){1|C<3>,1|C<4>,2|N<2>}	120.8735	0.023	2	120.8580	0.001	3	120.9623	0.282	10	120.9623	0.282	10	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6])(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<2>}	121.6430	0.304	3	121.6430	0.092	3	120.9623	0.282	10	120.9623	0.282	10	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>,2|C<4>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	121.9160	0.000	1	121.9595	0.004	2	121.9595	0.004	2	121.9595	0.004	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]CO)(N[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	122.0030	0.000	1	121.9595	0.004	2	121.9595	0.004	2	121.9595	0.004	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:3:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(N[5a]C[5a])(N[6]C[6]H){1|C<4>,2|C<3>,4|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){1|H<1>,2|C<4>,4|C<3>}	120.7970	0.663	2	120.7970	0.440	2	120.7970	0.440	2	120.7970	0.440	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	4:3:3:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5,6]-4:C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H)	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H){1|C<4>,5|C<3>}	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6]){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	120.1075	0.223	2	119.9397	0.109	3	119.9397	0.109	3	119.9397	0.109	3	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:3:	4:3:3:	3:3:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5,6]-4:C[5a,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H)	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(N[6]C[6,6]H){1|C<4>,5|C<3>}	N[5a,6](C[5,6]C[5,6a]C[6,6]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6]){1|O<1>,2|H<1>,7|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	119.6040	0.000	1	119.9397	0.109	3	119.9397	0.109	3	119.9397	0.109	3	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:4:	N[5a,6]-3:N[6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:C-4:	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[5a,6]C)(N[5a]C[5a])	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])(CC[5]HH)	C[5a,6](N[5a,6]C[5a]C[6])(N[6]C[5a,6]C)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])(CC[5]HH){1|C<4>,1|N<2>,4|C<3>}	121.0010	0.000	1	121.0010	0.000	1	121.0010	0.000	1	121.0010	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	4:3:2:	3:3:1:	N[5a,6]-3:N[6]-3:N[5a]-2:	C[6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[6]C[6,6]H)(N[5a]C[5a])	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[6]C[6,6]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){2|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6]C[6])(H){1|N<2>,2|C<3>,2|C<4>,2|H<1>}	121.1070	0.000	1	121.1070	0.000	1	121.1070	0.000	1	121.1070	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	4:3:2:	4:3:1:	N[5a,6]-3:N[6]-3:N[5a]-2:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:C[5a,6]-3:H-1:	C[5a,6](N[5a,6]C[6,6]N[5a])(N[6]C[6,6]H)(N[5a]C[5a])	N[5a,6](C[6,6]C[6,6]O[6]C)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	N[6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a,6]N[5a])(H)	C[5a,6](N[5a,6]C[6,6]N[5a])(N[6]C[6,6]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	N[5a,6](C[6,6]C[6,6]O[6]C)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a,6]N[5a])(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	121.1940	0.000	1	120.6298	0.265	5	120.6298	0.265	5	120.6298	0.265	5	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	4:3:2:	4:3:1:	N[5a,6]-3:N[6]-3:N[5a]-2:	C[6,6]-4:C[5a,6]-3:N[5a]-2:	C[6,6]-4:C[5a,6]-3:H-1:	C[5a,6](N[5a,6]C[6,6]N[5a])(N[6]C[6,6]H)(N[5a]C[5a])	N[5a,6](C[6,6]C[6,6]O[6]C)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	N[6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a,6]N[5a])(H)	C[5a,6](N[5a,6]C[6,6]N[5a])(N[6]C[6,6]H)(N[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[5a,6](C[6,6]C[6,6]O[6]C)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	N[6](C[6,6]C[6,6a]C[6,6]H)(C[5a,6]N[5a,6]N[5a])(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	120.4888	0.470	4	120.6298	0.265	5	120.6298	0.265	5	120.6298	0.265	5	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:2:3:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(N[6]C[6]H)	N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]N)(N[6]C[6]H){1|N<2>,3|N<3>}	N[5a,6](C[5a,6]C[5a]N[6])(N[5a]C[5a])(C[6]N[6]N){1|C<3>,1|H<1>,2|N<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]N[6]N)(H){1|N<2>,1|N<3>,2|C<3>}	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6]-3:N[6]-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]N[5a]C[6])(N[6]C[6,6a]H)	N[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6,6a]O)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]N[5a]C[6])(N[6]C[6,6a]H){1|H<1>,1|O<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C[6a])(C[6]C[6,6a]O){1|H<1>,6|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,1|N<3>,5|C<3>}	123.9920	0.000	1	123.9920	0.000	1	123.9920	0.000	1	123.9920	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[6,6a]-3:C-4:	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(N[6]C[6,6a]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(C[6]C[6,6a]O)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CH3)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(N[6]C[6,6a]C){1|O<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(C[6]C[6,6a]O){1|H<1>,2|C<4>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(CH3){1|C<4>,1|H<1>,5|C<3>}	117.3350	0.000	1	117.3350	0.000	1	117.3350	0.000	1	118.6425	3.419	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:3:	3:3:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6a]-3:C[6,6a]-3:C[5a,6]-3:	C[5a,6]-3:C[6]-3:C-4:	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C)	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6a]O)(CH3)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C){1|O<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6]){1|C<4>,3|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6,6a]O)(CH3){1|H<1>,4|C<3>}	119.9500	0.000	1	119.9500	0.000	1	119.9500	0.000	1	118.6425	3.419	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H)	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H){1|N<3>,2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH){1|H<1>,1|N<3>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,5|C<3>}	119.0335	0.425	2	119.0335	0.181	2	119.0335	0.181	2	119.0335	0.181	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:4:2:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){2|H<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]C[5a]){1|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H){1|C<4>,1|N<2>,5|C<3>}	120.4500	0.000	1	120.4500	0.000	1	120.3265	0.031	2	120.3265	0.031	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:4:2:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]C)(N[6]C[6]H){1|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6])(H){1|C<4>,1|N<2>,5|C<3>}	120.2030	0.000	1	120.2030	0.000	1	120.3265	0.031	2	120.3265	0.031	2	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:4:2:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,4|H<1>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,1|C<4>,3|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	121.3800	0.000	1	121.3800	0.000	1	121.3800	0.000	1	121.3800	0.000	1	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	121.3117	0.204	3	121.3117	0.042	3	121.3117	0.042	3	121.3117	0.042	3	120.4112	1.523	47	120.6252	2.290	50
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:3:4:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:N[6]-3:C-4:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]N[6]C)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]H)(CH3)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]N[6]C){1|C<3>,3|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<4>,1|N<3>,1|O<1>}	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]H)(CH3){1|C<4>,1|O<1>,2|N<2>}	122.8610	0.000	1	122.8610	0.000	1	122.8610	0.000	1	122.8610	0.000	1	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:2:3:	3:4:2:	3:4:1:	N[5a,6]-3:N[5a]-2:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H)	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]N[5a])(N[6]C[6]H){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]H)(H){1|C<4>,2|C<3>,2|H<1>,2|N<2>}	122.7320	0.000	1	122.7320	0.000	1	122.7320	0.000	1	122.7320	0.000	1	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]C[6a]N[5a])(N[6]S[6]C){2|O<1>,4|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){2|N<2>,3|C<3>}	120.5350	0.000	1	120.5350	0.000	1	121.3680	1.388	2	121.3680	1.388	2	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:2:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:S[6]-4:C-4:	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3)	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C){2|C<3>,2|O<1>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]N[6])(N[5a]N[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(S[6]C[6,6a]OO)(CH3){1|H<1>,2|C<3>,2|N<2>}	122.2010	0.000	1	122.2010	0.000	1	121.3680	1.388	2	121.3680	1.388	2	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6,6a]-3:H-1:	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H)	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]C[6a])(N[6]C[6,6a]H){1|N<3>,2|H<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(C[6]C[6,6a]HH){1|H<1>,1|N<3>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|H<1>,5|C<3>}	119.3250	0.000	1	119.3250	0.000	1	119.3250	0.000	1	119.3250	0.000	1	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:4:2:	3:4:4:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-4:C-4:	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a])	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CH3)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]C){1|C<4>,4|H<1>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]C[6]HH)(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(CH3){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	120.8740	0.000	1	120.8740	0.000	1	120.8740	0.000	1	120.8740	0.000	1	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	3:4:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-4:D-1:	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D)	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(D)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]D){1|C<4>,1|N<3>,4|H<1>}	N[5a,6](C[5a,6]C[5a]N[6])(C[6]N[6a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|D<1>,1|H<1>,1|O<2>,3|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6]HH)(D){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	120.4870	0.000	1	120.4870	0.000	1	120.4870	0.000	1	120.4870	0.000	1	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	118.9674	0.350	5	119.8654	0.622	18	119.8831	0.585	21	119.8831	0.585	21	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	119.6613	1.081	3	119.8654	0.622	18	119.8831	0.585	21	119.8831	0.585	21	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|N<2>,2|C<4>,3|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)(H){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	120.3756	0.332	10	119.8654	0.622	18	119.8831	0.585	21	119.8831	0.585	21	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<2>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	120.2010	0.000	1	119.9897	0.546	3	119.8831	0.585	21	119.8831	0.585	21	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	119.1680	0.000	1	119.9897	0.546	3	119.8831	0.585	21	119.8831	0.585	21	120.2343	1.211	28	120.2343	1.211	28
727	813	856	6:SP2_SP2_SP3	C[5a,6]	N[5a,6]	N[6]	3:3:3:	4:3:3:	3:4:1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:H-1:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H)	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]H){1|C<4>,1|N<2>,4|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]HH)(H){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	120.6000	0.000	1	119.9897	0.546	3	119.8831	0.585	21	119.8831	0.585	21	120.2343	1.211	28	120.2343	1.211	28
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a,6]	O	3:3:1:	3:4:3:	3:	N[5,5a,6]-3:N[5a]-3:O-1:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O)	O(C[5a]N[5,5a,6]N[5a])	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O){1|Si<4>,1|C<3>,1|C<4>,1|O<1>,4|H<1>}	O(C[5a]N[5,5a,6]N[5a])	126.1460	0.000	1	126.1460	0.000	1	126.1460	0.000	1	126.1460	0.000	1	126.1460	0.000	1	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:2:1:	3:3:3:	3:	N[5,5a]-3:O[5a]-2:O-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(O[5a]B[5a])(O)	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C)	O(C[5a]N[5,5a]O[5a])	C[5a](N[5,5a]N[5,5a]C[5])(O[5a]B[5a])(O){1|C<4>,4|C<3>}	N[5,5a](N[5,5a]B[5a]C[5])(C[5a]O[5a]O)(C[5]C[5]C){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5,5a]O[5a])	123.6940	0.000	1	123.6940	0.000	1	123.6940	0.000	1	123.6940	0.000	1	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5,5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]C[5])(O)	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(C[5]C[5]W)	O(C[5a]C[5a,6]N[5,5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]C[5])(O){1|W<6>,2|C<3>,2|C<4>,2|H<1>}	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(C[5]C[5]W){1|C<3>,1|H<1>,2|C<4>}	O(C[5a]C[5a,6]N[5,5a])	123.7110	0.000	1	123.7110	0.000	1	123.7110	0.000	1	124.9257	4.762	4	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]Cr)	O(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|Cr<6>,1|C<4>,2|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]Cr){1|C<3>,1|C<4>,2|H<1>}	O(C[5a]N[5,5a]C[5a])	123.8600	0.000	1	123.8600	0.000	1	123.8980	0.003	2	124.9257	4.762	4	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]N)	O(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|C<4>,1|N<3>,2|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]O)(C[5]C[5]N){2|H<1>,3|C<3>}	O(C[5a]N[5,5a]C[5a])	123.9360	0.000	1	123.9360	0.000	1	123.8980	0.003	2	124.9257	4.762	4	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	N[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]O){1|H<1>,3|C<3>}	O(C[5a]N[5,5a]N[5a])	128.1960	0.000	1	128.1960	0.000	1	128.1960	0.000	1	124.9257	4.762	4	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	3:3:4:	3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]HH)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]HH){1|H<1>,1|O<1>,4|C<3>}	O(C[5a]N[5,5a]N[5a])	126.1760	0.000	1	126.1760	0.000	1	126.1760	0.000	1	126.1760	0.000	1	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	3:4:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	O(C[5a]N[5,5a]N[5a])	126.4240	0.000	1	126.4240	0.000	1	126.4240	0.000	1	126.4240	0.000	1	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5,5a]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O)	N[5,5a](C[5,6]C[6,6a]O[5,6]H)(N[5,5a]C[5,6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5,5a](C[5,6]C[6,6a]O[5,6]H)(N[5,5a]C[5,6]C[5a])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5a]N[5,5a]N[5a])	126.0710	0.000	1	126.0710	0.000	1	126.0710	0.000	1	126.0710	0.000	1	125.2585	2.862	8	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:2:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){1|C<3>,1|C<4>}	O(C[5a]N[5a,5a]C[5a])	126.5910	0.000	1	125.1960	1.609	3	125.1960	1.609	3	125.1960	1.609	3	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:2:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){1|C<3>,1|H<1>}	O(C[5a]N[5a,5a]C[5a])	124.1120	0.000	1	125.1960	1.609	3	125.1960	1.609	3	125.1960	1.609	3	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:2:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a])	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(O){1|C<3>,1|N<2>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)(N[5a]C[5a]){2|C<3>}	O(C[5a]N[5a,5a]C[5a])	124.8850	0.000	1	125.1960	1.609	3	125.1960	1.609	3	125.1960	1.609	3	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O)	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]O){1|H<1>,3|C<3>}	O(C[5a]N[5a,5a]C[5a])	124.8703	0.323	3	124.8703	0.105	3	124.8703	0.105	3	124.3536	0.427	7	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2{4|C<4>}	O(C[5a]N[5a,5a]C[5a])	124.3845	0.469	2	124.3845	0.220	2	123.9660	0.317	4	124.3536	0.427	7	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2{1|C<3>,1|C<4>,2|H<1>}	O(C[5a]N[5a,5a]C[5a])	123.4240	0.000	1	123.5475	0.031	2	123.9660	0.317	4	124.3536	0.427	7	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	O	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:O-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2	O(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|O<1>,3|C<3>}	N[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]O)2{1|C<3>,1|C<4>,2|H<1>}	O(C[5a]N[5a,5a]C[5a])	123.6710	0.000	1	123.5475	0.031	2	123.9660	0.317	4	124.3536	0.427	7	124.6063	0.808	10	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.1790	0.000	1	126.1980	0.015	3	126.1980	0.015	3	126.5504	0.633	5	126.5504	0.633	5	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.0870	0.000	1	126.1980	0.015	3	126.1980	0.015	3	126.5504	0.633	5	126.5504	0.633	5	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O(C[5a]N[5a,6,6]N[5a])	126.3280	0.000	1	126.1980	0.015	3	126.1980	0.015	3	126.5504	0.633	5	126.5504	0.633	5	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	O(C[5a]N[5a,6,6]N[5a])	126.1930	0.000	1	127.0790	1.570	2	127.0790	1.570	2	126.5504	0.633	5	126.5504	0.633	5	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	O(C[5a]N[5a,6,6]N[5a])	127.9650	0.000	1	127.0790	1.570	2	127.0790	1.570	2	126.5504	0.633	5	126.5504	0.633	5	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:2:1:	3:3:4:	3:	N[5a,6]-3:S[5a]-2:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]S[5a])	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>}	O(C[5a]N[5a,6]S[5a])	124.9750	0.000	1	124.9750	0.000	1	124.9750	0.000	1	124.9750	0.000	1	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]S[5a]C)(O){1|C<4>,1|H<1>,1|N<2>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H){1|C<4>,1|N<3>,2|C<3>}	O(C[5a]N[5a,6]C[5a])	124.5570	0.173	2	124.5570	0.030	2	124.5570	0.030	2	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]N)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]N){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a,6]C[5a])	123.1310	0.000	1	123.1310	0.000	1	123.1310	0.000	1	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|S<4>,2|H<1>,3|C<3>}	O(C[5a]N[5a,6]N[5a])	126.6980	0.000	1	126.6980	0.000	1	126.6980	0.000	1	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	O(C[5a]N[5a,6]N[5a])	129.1620	0.000	1	128.6870	0.451	2	128.1114	0.628	5	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|O<2>,3|C<3>,3|H<1>}	O(C[5a]N[5a,6]N[5a])	128.2120	0.000	1	128.6870	0.451	2	128.1114	0.628	5	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|O<2>,2|C<3>,4|H<1>}	O(C[5a]N[5a,6]N[5a])	127.1650	0.000	1	127.7277	0.479	3	128.1114	0.628	5	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]O){1|S<2>,2|C<3>,4|H<1>}	O(C[5a]N[5a,6]N[5a])	128.0090	0.694	2	127.7277	0.479	3	128.1114	0.628	5	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	O(C[5a]N[5a,6]N[5a])	127.3140	0.000	1	127.3140	0.000	1	127.3140	0.000	1	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O)	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5a,6](N[5a,6]C[5,6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]H){1|O<1>,2|H<1>,3|C<4>}	O(C[5a]N[5a,6]N[5a])	125.2490	0.911	2	125.2490	0.829	2	125.4950	0.596	3	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]O)(C[6]C[6]N){1|N<3>,1|O<1>,4|C<3>}	O(C[5a]N[5a,6]N[5a])	125.9870	0.000	1	125.9870	0.000	1	125.4950	0.596	3	126.4076	3.270	13	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<2>,2|H<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	O(C[5a]N[5a,6]C[5a])	123.8200	0.195	2	123.7983	0.020	3	123.7983	0.020	3	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|C<4>,1|N<3>,2|H<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|Co<5>,1|C<3>,1|C<4>,2|H<1>}	O(C[5a]N[5a,6]C[5a])	123.7550	0.000	1	123.7983	0.020	3	123.7983	0.020	3	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]HO)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O){1|O<2>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]O)(C[6]C[6]HO){1|C<4>,2|C<3>,4|H<1>}	O(C[5a]N[5a,6]C[5a])	123.0020	0.240	2	123.0020	0.058	2	123.0020	0.058	2	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	O(C[5a]N[5a,6]N[5a])	126.6850	0.000	1	126.6850	0.000	1	126.7570	0.959	5	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|O<1>,2|C<3>,3|H<1>}	O(C[5a]N[5a,6]N[5a])	128.1190	0.000	1	128.1190	0.000	1	126.7570	0.959	5	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	125.7750	0.000	1	126.5360	1.158	2	126.7570	0.959	5	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.2970	0.000	1	126.5360	1.158	2	126.7570	0.959	5	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|O<1>,2|H<1>,3|C<3>}	O(C[5a]N[5a,6]N[5a])	125.9090	0.000	1	125.9090	0.000	1	126.7570	0.959	5	125.1184	3.505	10	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:O-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O)	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	O(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(O){1|H<1>,1|N<2>,2|C<3>}	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	O(C[5a]N[5a,6]C[5a])	123.4633	0.406	21	123.4633	0.165	21	123.4633	0.165	21	123.7616	1.132	23	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:4:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6,6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(C[5a]N[5a]O){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.1350	0.000	1	127.1350	0.000	1	127.1350	0.000	1	123.7616	1.132	23	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	3:4:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	O(C[5a]N[5a,6]N[5a])	126.6510	0.000	1	126.6510	0.000	1	126.6510	0.000	1	123.7616	1.132	23	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O)	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|N<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	O(C[5a]N[5a,6]N[5a])	125.5510	0.000	1	125.5510	0.000	1	125.5510	0.000	1	126.8868	0.811	4	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	N[5a,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	O(C[5a]N[5a,6]N[5a])	127.4190	0.091	2	127.4190	0.008	2	127.4190	0.008	2	126.8868	0.811	4	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](C[6,6]C[6,6a]C[6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(C[5a]N[5a,6]N[5a])	127.1580	0.000	1	127.1580	0.000	1	127.1580	0.000	1	126.8868	0.811	4	124.9710	3.470	51	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a,6a]-3:O-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]N[5a,6a]C[6a])(O)	N[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a,6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]N[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	N[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){7|C<3>}	O(C[5a]C[5a,6a]N[5a,6a])	124.6080	0.000	1	124.6080	0.000	1	124.6080	0.000	1	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a,6a]-3:O-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O)	O(C[5a]C[5a,6a]N[5a,6a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(O){1|H<1>,5|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]O){1|H<1>,6|C<3>}	O(C[5a]C[5a,6a]N[5a,6a])	124.3160	0.000	1	124.3160	0.000	1	124.3160	0.000	1	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	O(C[5a]N[5a,6a]C[5a])	123.3865	0.269	2	123.3865	0.073	2	123.8983	0.822	3	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(O){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,1|N<3>,2|H<1>}	O(C[5a]N[5a,6a]C[5a])	124.9220	0.000	1	124.9220	0.000	1	123.8983	0.822	3	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])	122.9085	0.180	2	122.9085	0.033	2	123.8645	1.318	4	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])	125.1860	0.000	1	125.1860	0.000	1	123.8645	1.318	4	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:O-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)	O(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(O){5|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[5a]N[5a,6a]C[5a])	124.4550	0.000	1	124.4550	0.000	1	123.8645	1.318	4	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H)	O(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	O(C[5a]N[5a,6a]N[5a])	127.1847	0.468	3	127.1847	0.219	3	127.1847	0.219	3	124.8026	2.664	12	124.8026	2.664	12	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)(O[5a]C[5a])(O)	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a]H)(O[5a]C[5a])(O){1|C<3>}	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(H){1|C<3>}	O(C[5a]N[5a]O[5a])	130.9890	0.000	1	130.9890	0.000	1	130.9890	0.000	1	127.6123	2.512	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<2>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|N<2>}	O(C[5a]N[5a]S[5a])	126.6900	0.000	1	127.1299	0.759	7	127.1299	0.759	7	127.6123	2.512	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<3>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|N<3>}	O(C[5a]N[5a]S[5a])	126.6543	0.168	3	127.1299	0.759	7	127.1299	0.759	7	127.6123	2.512	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|O<2>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|O<2>}	O(C[5a]N[5a]S[5a])	127.7520	1.110	3	127.1299	0.759	7	127.1299	0.759	7	127.6123	2.512	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO){1|S<2>}	O(C[5a]N[5a]S[5a])	128.1580	0.000	1	128.1580	0.000	1	128.1580	0.000	1	128.1580	0.000	1	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C)(O[5a]C[5a])(O)	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCHH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a]C)(O[5a]C[5a])(O){1|C<3>}	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(CCHH){1|C<3>}	O(C[5a]N[5a]O[5a])	131.1910	0.000	1	131.1910	0.000	1	130.9687	0.041	3	128.4577	3.695	9	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C)(O[5a]C[5a])(O)	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]N[5a]C)(O[5a]C[5a])(O){1|C<3>}	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(CH3){1|C<3>}	O(C[5a]N[5a]O[5a])	130.8575	0.091	2	130.8575	0.008	2	130.9687	0.041	3	128.4577	3.695	9	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CCHH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CCHH){1|S<2>}	O(C[5a]N[5a]S[5a])	127.4447	0.299	4	127.4447	0.090	4	127.2022	0.222	6	128.4577	3.695	9	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:2:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CHHS)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|O<2>}	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(CHHS){1|O<2>}	O(C[5a]N[5a]S[5a])	126.7170	0.365	2	126.7170	0.133	2	127.2022	0.222	6	128.4577	3.695	9	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:N[5a]-2:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(O)	N[5a](N[5a]N[5a]Sr)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(O){1|Sr<9>}	N[5a](N[5a]N[5a]Sr)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	125.7130	0.000	1	125.7130	0.000	1	125.7130	0.000	1	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.9801	0.650	7	129.9472	0.329	9	129.9472	0.329	9	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){3|C<3>}	O(C[5a]N[5a]O[5a])	129.8320	0.249	2	129.9472	0.329	9	129.9472	0.329	9	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]C[5a])(O){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	O(C[5a]N[5a]O[5a])	130.2150	0.030	2	130.2150	0.001	2	130.6713	0.341	10	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){1|C<3>,1|N<2>}	O(C[5a]N[5a]O[5a])	130.9943	0.558	3	130.9943	0.311	3	130.6713	0.341	10	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	O(C[5a]N[5a]O[5a])	130.8970	0.444	4	130.8970	0.197	4	130.6713	0.341	10	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	O(C[5a]N[5a]O[5a])	129.7120	0.000	1	129.7120	0.000	1	130.6713	0.341	10	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	O(C[5a]N[5a]S[5a])	126.7947	0.324	3	126.7947	0.105	3	126.7947	0.105	3	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){1|H<1>,2|C<3>}	O(C[5a]N[5a]S[5a])	126.8275	0.306	2	126.9543	0.095	3	126.9543	0.095	3	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){3|C<3>}	O(C[5a]N[5a]S[5a])	127.2080	0.000	1	126.9543	0.095	3	126.9543	0.095	3	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:1:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O){1|C<4>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H){1|C<4>}	O(C[5a]N[5a]S[5a])	126.5030	0.000	1	126.5030	0.000	1	126.5030	0.000	1	129.2482	3.255	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:2:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(O[5a]C[5a])(O)	N[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[6a]N[5a])(O[5a]C[5a])(O){1|C<4>,2|C<3>}	N[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a]O[5a])	131.7270	0.000	1	131.7628	0.136	5	131.7628	0.136	5	129.8402	7.198	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:2:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(O[5a]C[5a])(O)	N[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[6a]N[5a])(O[5a]C[5a])(O){1|C<4>,2|C<3>}	N[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	131.4210	0.212	2	131.7628	0.136	5	131.7628	0.136	5	129.8402	7.198	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:2:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(O[5a]C[5a])(O)	N[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[6a]N[5a])(O[5a]C[5a])(O){3|C<3>}	N[5a](C[5a]O[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	O(C[5a]N[5a]O[5a])	132.1225	0.073	2	131.7628	0.136	5	131.7628	0.136	5	129.8402	7.198	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:2:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)(N[5a]C[5a])	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]N[5a])(S[5a]C[5a])(O){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]O)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	O(C[5a]N[5a]S[5a])	126.6210	0.000	1	126.6210	0.000	1	126.6210	0.000	1	129.8402	7.198	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:2:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O)	N[5a](C[5a]S[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[6a]N[5a])(S[5a]C[5a])(O){3|C<3>}	N[5a](C[5a]S[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	O(C[5a]N[5a]S[5a])	126.6435	0.747	2	126.6435	0.559	2	126.6435	0.559	2	129.8402	7.198	8	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.9990	0.303	4	129.9990	0.092	4	129.9190	0.974	15	129.6654	1.845	19	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	130.1707	1.249	8	130.1707	1.559	8	129.9190	0.974	15	129.6654	1.845	19	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.1410	0.226	3	129.1410	0.051	3	129.9190	0.974	15	129.6654	1.845	19	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]Br)(C[5a]O[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O){1|Br<1>,3|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]N[5a]O[5a])	127.5135	3.007	2	127.5135	9.044	2	128.7142	4.994	4	129.6654	1.845	19	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]C[6a])(O[5a]C[5a])(O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]N[5a]O[5a])	130.2070	0.000	1	130.2070	0.000	1	128.7142	4.994	4	129.6654	1.845	19	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(O[5a]N[5a])(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]C[6a])(O[5a]N[5a])(O){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a]O[5a])	129.6230	0.000	1	129.6230	0.000	1	128.7142	4.994	4	129.6654	1.845	19	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC3)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC3){1|C<4>,2|C<3>}	O(C[5a]N[5a]O[5a])	131.0950	0.000	1	131.0950	0.000	1	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CCHH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CCHH){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.6437	0.733	4	129.6437	0.537	4	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[5]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[5]HH){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	128.6875	0.262	2	128.6875	0.069	2	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]CH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]CH){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.9820	1.526	2	129.9820	2.328	2	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|Br<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	128.6580	0.000	1	129.1325	0.182	6	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.3570	0.000	1	129.1325	0.182	6	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|Cl<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.1700	0.000	1	129.1325	0.182	6	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.4980	0.314	2	129.1325	0.182	6	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){3|C<3>}	O(C[5a]N[5a]O[5a])	128.6140	0.000	1	129.1325	0.182	6	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CH3)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CH3){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.9420	0.000	1	129.9420	0.000	1	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHHN)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CHHN){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.0273	0.679	3	129.0273	0.461	3	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CN[6]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CN[6]HH){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.9170	0.092	3	129.9170	0.008	3	129.4809	0.593	22	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	129.0560	0.000	1	129.0560	0.000	1	128.5270	0.217	3	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	128.2625	0.121	2	128.2625	0.015	2	128.5270	0.217	3	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(CC[6a]HH){1|C<3>}	O(C[5a]N[5a]O[5a])	130.0310	0.000	1	130.0310	0.000	1	130.0525	0.001	2	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(CC[6a]HH)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]C)(O[5a]C[5a])(O){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(CC[6a]HH){3|C<3>}	O(C[5a]N[5a]O[5a])	130.0740	0.000	1	130.0740	0.000	1	130.0525	0.001	2	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(O[5a]C[5a])(O)	N[5a](C[5a]C[5a]N)(C[5a]O[5a]O)(C[6]C[6]2H)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a]C[6])(O[5a]C[5a])(O){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]O[5a]O)(C[6]C[6]2H){1|C<3>,2|C<4>,4|H<1>}	O(C[5a]N[5a]O[5a])	129.9230	0.000	1	129.9230	0.000	1	129.9230	0.000	1	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,5a]C)(S[5a]C[5a,5a])(O){2|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]O)(CCHH){1|C<3>,1|S<2>}	O(C[5a]N[5a]S[5a])	126.0210	0.000	1	126.0210	0.000	1	126.0210	0.000	1	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|Cl<1>,2|C<3>}	O(C[5a]N[5a]S[5a])	125.5270	0.000	1	125.4027	1.600	13	125.4805	1.562	14	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CCHH){1|H<1>,2|C<3>}	O(C[5a]N[5a]S[5a])	125.3923	1.321	12	125.4027	1.600	13	125.4805	1.562	14	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CH3)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C)(S[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(CH3){1|H<1>,2|C<3>}	O(C[5a]N[5a]S[5a])	126.4920	0.000	1	126.4920	0.000	1	125.4805	1.562	14	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(CCCH){1|H<1>}	O(C[5a]N[5a]S[5a])	126.0790	0.000	1	126.0790	0.000	1	125.3288	0.682	6	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){1|C<3>,1|S<1>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|C<3>}	O(C[5a]N[5a]S[5a])	124.8508	0.440	4	125.1788	0.683	5	125.3288	0.682	6	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:3:4:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(O){2|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(CCHH){1|S<2>}	O(C[5a]N[5a]S[5a])	126.4910	0.000	1	125.1788	0.683	5	125.3288	0.682	6	127.7328	4.790	49	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:4:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]2N[5a])(C[5a]O[5a]O)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]2N[5a])(C[5a]O[5a]O){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	128.4205	0.965	2	128.4205	0.932	2	128.4168	0.538	5	127.8718	2.212	6	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:4:3:	3:	N[5a]-3:O[5a]-2:O-1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]N[5a]2)(C[5a]O[5a]O)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]N[5a]2)(C[5a]O[5a]O){1|H<1>,2|C<3>}	O(C[5a]N[5a]O[5a])	128.4143	0.781	3	128.4143	0.610	3	128.4168	0.538	5	127.8718	2.212	6	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	3:4:3:	3:	N[5a]-3:S[5a]-2:O-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]O)	O(C[5a]N[5a]S[5a])	C[5a](N[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a]S[5a])	125.1470	0.000	1	125.1470	0.000	1	125.1470	0.000	1	127.8718	2.212	6	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	5:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	Si[5,6]-5:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O)	N[5a](Si[5,6]N[5,6]C[6a]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O){1|N<3>,2|O<2>,3|C<3>}	N[5a](Si[5,6]N[5,6]C[6a]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){1|H<1>,8|C<3>}	O(C[5a]N[5a]O[5a])	129.1990	0.076	2	129.1990	0.006	2	129.1990	0.006	2	129.1990	0.006	2	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:1:	6:3:3:	3:	N[5a]-3:O[5a]-2:O-1:	Si[5,6]-6:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O)	N[5a](Si[5,6]N[5,6]C[6a]N[5]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)	O(C[5a]N[5a]O[5a])	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O){2|N<3>,2|O<2>,3|C<3>}	N[5a](Si[5,6]N[5,6]C[6a]N[5]O[5]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O){10|C<3>,1|H<1>}	O(C[5a]N[5a]O[5a])	130.1390	0.000	1	130.1390	0.000	1	130.1390	0.000	1	130.1390	0.000	1	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]H)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.0425	0.381	2	124.0425	0.145	2	124.0425	0.145	2	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	O(C[5a]N[5a,6]N[5a])	129.3940	1.018	3	129.3940	1.036	3	129.3940	1.036	3	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	O(C[5a]N[5a]2)	129.1550	0.532	4	128.8525	0.575	22	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){2|C<4>}	O(C[5a]N[5a]2)	128.6334	0.482	17	128.8525	0.575	22	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	O(C[5a]N[5a]2)	131.3670	0.000	1	128.8525	0.575	22	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	O(C[5a]N[5a]2)	129.2107	0.483	6	129.2107	0.233	6	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	O(C[5a]N[5a]2)	127.9733	0.543	3	127.1943	0.318	12	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	126.8200	0.000	1	127.1943	0.318	12	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	O(C[5a]N[5a]2)	126.9490	0.259	8	127.1943	0.318	12	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	O(C[5a]N[5a]2)	129.0325	1.201	2	130.0647	0.731	16	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	O(C[5a]N[5a]2)	129.6308	0.719	6	130.0647	0.731	16	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	O(C[5a]N[5a]2)	130.6932	0.449	5	130.0647	0.731	16	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	130.5730	0.240	3	130.0647	0.731	16	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	O(C[5a]N[5a]2)	131.3430	0.177	2	131.3430	0.031	2	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|O<2>}	O(C[5a]N[5a]2)	129.5480	0.000	1	129.5480	0.000	1	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O){2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|C<3>}	O(C[5a]N[5a]2)	128.7073	0.326	3	128.7073	0.107	3	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|N<3>}	O(C[5a]N[5a]2)	130.4740	0.000	1	130.4740	0.000	1	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]H)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|H<1>}	O(C[5a]N[5a]2)	128.8000	0.000	1	128.8000	0.000	1	128.9846	1.582	64	128.8592	2.208	69	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]C[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	127.4325	0.333	2	127.4325	0.111	2	127.4325	0.111	2	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.9305	0.296	4	124.9305	0.087	4	124.9305	0.087	4	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]S[5a])(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]S[5a])(O){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.8303	0.307	3	123.8303	0.095	3	123.8303	0.095	3	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NHS){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	122.8790	0.000	1	122.8790	0.000	1	122.8790	0.000	1	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC){1|C<3>,1|C<4>}	O(C[5a]N[5a,6]N[5a])	129.3430	0.000	1	129.3430	0.000	1	129.3430	0.000	1	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO){1|C<4>,1|N<2>}	O(C[5a]N[5a]2)	129.7257	0.374	3	129.7257	0.140	3	129.6017	0.549	15	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|N<2>}	O(C[5a]N[5a]2)	130.0350	0.000	1	130.0350	0.000	1	129.6017	0.549	15	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO){1|C<4>,1|N<3>}	O(C[5a]N[5a]2)	129.3950	0.317	3	129.3950	0.101	3	129.6017	0.549	15	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]N[5a]C)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)2(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO){1|C<3>}	O(C[5a]N[5a]2)	129.5786	0.989	8	129.5786	0.977	8	129.6017	0.549	15	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(NHH){1|H<1>}	O(C[5a]N[5a]2)	127.8900	0.000	1	127.8900	0.000	1	127.8900	0.000	1	127.7858	6.309	27	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CH3)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(O[5a]C[5a,6a])(CH3){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.7525	0.134	2	123.7525	0.018	2	123.7525	0.018	2	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC3)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC3){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.1040	0.865	2	124.1040	0.749	2	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCHH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	121.6380	0.000	1	121.6380	0.000	1	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5a]CC)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[5a]CC){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.3415	0.453	4	123.3415	0.206	4	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CC)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CC){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.6700	0.000	1	123.6700	0.000	1	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]HH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.0890	0.000	1	123.0890	0.000	1	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CHHN)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CHHN){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	122.9020	0.000	1	122.9020	0.000	1	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CHHO)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CHHO){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.2950	0.000	1	123.2950	0.000	1	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CN[6]HH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CN[6]HH){1|C<3>,1|N<2>}	O(C[5a]C[5a,6a]N[5a])	122.7706	0.509	5	122.7706	0.259	5	123.1263	0.515	16	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]S[5a]C)(O){1|N<2>}	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(CH3){1|C<2>,1|N<2>}	O(C[5a]C[5a]N[5a])	123.1920	0.000	1	123.1920	0.000	1	122.4210	0.698	3	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]S[5a]C)(O){1|Cl<1>}	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(CH3){1|Cl<1>,1|H<1>}	O(C[5a]C[5a]N[5a])	122.0355	0.711	2	122.0355	0.505	2	122.4210	0.698	3	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCHH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCHH){1|C<3>,1|C<4>}	O(C[5a]N[5a,6]N[5a])	128.3470	0.000	1	128.3470	0.000	1	128.3470	0.000	1	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CCHH)	O(C[5a]N[5a,6a]N[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CCHH){2|C<3>}	O(C[5a]N[5a,6a]N[5a])	130.4223	0.670	3	130.4223	0.449	3	130.4223	0.449	3	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CHHN)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CHHN){1|C<4>,1|N<3>}	O(C[5a]N[5a]2)	130.7880	0.000	1	130.7880	0.000	1	130.1960	1.605	7	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]HH){1|H<1>,1|N<3>}	O(C[5a]N[5a]2)	129.4410	0.000	1	129.4410	0.000	1	130.1960	1.605	7	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCHH){1|C<4>,1|N<3>}	O(C[5a]N[5a]2)	131.2660	0.422	3	131.2660	0.178	3	130.1960	1.605	7	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]C)(O){2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(CH3){1|C<3>}	O(C[5a]N[5a]2)	128.6725	0.524	2	128.6725	0.275	2	130.1960	1.605	7	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:2:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-2:Ge-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(GeN[5a]NN)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O){1|O<2>,2|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(GeN[5a]NN){1|C<3>,1|O<2>}	O(C[5a]N[5a]2)	129.0645	0.455	2	129.0645	0.207	2	129.0645	0.207	2	125.7031	12.234	34	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|O<2>,3|C<3>}	O(C[5a]C[5,5a]N[5a])	122.9880	0.000	1	123.3065	0.203	2	123.5790	0.525	4	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|S<2>,3|C<3>}	O(C[5a]C[5,5a]N[5a])	123.6250	0.000	1	123.3065	0.203	2	123.5790	0.525	4	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){1|N<2>,3|C<3>}	O(C[5a]C[5,5a]N[5a])	124.5850	0.000	1	123.8515	1.076	2	123.5790	0.525	4	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){4|C<3>}	O(C[5a]C[5,5a]N[5a])	123.1180	0.000	1	123.8515	1.076	2	123.5790	0.525	4	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(O){1|C<4>,1|N<3>,3|H<1>}	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H){2|C<4>}	O(C[5a]C[5a,6]N[5a])	123.3130	0.000	1	123.3130	0.000	1	123.3130	0.000	1	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	126.4100	0.000	1	126.4100	0.000	1	125.6706	0.111	18	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Br<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.5395	0.299	4	125.6271	0.081	17	125.6706	0.111	18	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|Cl<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.8425	0.197	2	125.6271	0.081	17	125.6706	0.111	18	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.6868	0.186	6	125.6271	0.081	17	125.6706	0.111	18	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){1|I<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.5580	0.459	4	125.6271	0.081	17	125.6706	0.111	18	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a,6a]O)2(H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){2|C<3>,2|O<1>}	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.4640	0.000	1	125.6271	0.081	17	125.6706	0.111	18	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O)	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H){3|C<3>}	O(C[5a]C[5a]N[5a])	126.3630	0.000	1	126.3630	0.000	1	126.3630	0.000	1	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	125.0006	0.680	7	125.0006	0.462	7	124.5895	1.243	11	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	124.9570	1.297	2	124.9570	1.682	2	124.5895	1.243	11	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<2>,3|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	122.7830	0.000	2	122.7830	0.000	2	124.5895	1.243	11	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	127.6430	0.000	1	127.6430	0.000	1	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	O(C[5a]C[5a]N[5a])	124.2020	0.118	4	124.4330	0.277	5	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	125.3570	0.000	1	124.4330	0.277	5	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	128.0930	0.000	1	128.0930	0.000	1	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	O(C[5a]C[5a]N[5a])	122.4357	0.997	3	122.9966	1.104	5	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<4>}	O(C[5a]C[5a]N[5a])	123.8380	0.262	2	122.9966	1.104	5	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	O(C[5a]C[5a]N[5a])	123.6118	0.381	13	123.6118	0.145	13	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	O(C[5a]C[5a]N[5a])	123.3770	0.000	1	123.3770	0.000	1	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	O(C[5a]C[5a]N[5a])	122.4150	0.000	1	122.4150	0.000	1	123.9122	1.843	27	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	O(C[5a]C[5a]N[5a])	123.7310	0.000	1	123.7310	0.000	1	122.8012	0.642	13	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])	122.2580	0.303	3	122.6891	0.548	9	122.8012	0.642	13	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	O(C[5a]C[5a]N[5a])	122.3307	0.306	3	122.6891	0.548	9	122.8012	0.642	13	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<2>,1|N<3>}	O(C[5a]C[5a]N[5a])	123.4787	0.775	3	122.6891	0.548	9	122.8012	0.642	13	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	121.5800	0.000	1	121.5800	0.000	1	122.8012	0.642	13	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|S<4>}	O(C[5a]C[5a]N[5a])	123.4515	0.062	2	123.4515	0.004	2	122.8012	0.642	13	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	121.9525	0.056	2	121.9525	0.003	2	121.9525	0.003	2	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H){4|C<3>}	O(C[5a]N[5,5a]N[5a])	127.9070	0.000	1	127.9070	0.000	1	127.9070	0.000	1	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	127.3350	0.137	3	127.5094	0.455	29	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|F<1>,2|C<3>}	O(C[5a]N[5a]2)	127.0610	0.272	2	127.5094	0.455	29	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.4470	0.633	21	127.5094	0.455	29	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	128.4193	0.881	3	127.5094	0.455	29	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	O(C[5a]N[5a]2)	127.4990	0.000	1	127.2515	0.123	2	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){3|C<3>}	O(C[5a]N[5a]2)	127.0040	0.000	1	127.2515	0.123	2	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.9990	0.000	1	126.9990	0.000	1	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.8000	0.000	1	126.8000	0.000	1	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	127.4985	0.589	2	127.8335	0.182	6	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	128.0010	0.274	4	127.8335	0.182	6	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	127.6540	0.402	5	127.6204	0.108	9	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.5785	0.262	4	127.6204	0.108	9	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,1|S<4>,2|C<3>}	O(C[5a]N[5a]2)	129.2190	0.000	1	129.2190	0.000	1	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|F<1>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.6655	0.023	2	126.4765	0.520	4	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	126.2875	1.190	2	126.4765	0.520	4	127.4865	0.481	53	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.8937	0.070	6	126.8937	0.005	6	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){2|C<4>}	O(C[5a]N[5a]2)	127.3110	0.000	1	126.7390	0.256	3	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	126.4530	0.147	2	126.7390	0.256	3	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	126.3620	0.000	1	126.3620	0.000	1	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	O(C[5a]N[5a]2)	128.3263	0.236	3	128.2620	0.054	4	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	O(C[5a]N[5a]2)	128.0690	0.000	1	128.2620	0.054	4	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>}	O(C[5a]N[5a]2)	129.1767	0.519	8	129.1767	0.270	8	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	127.4863	0.432	3	127.4863	0.186	3	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]N[5a]2)	127.6607	0.047	3	127.6607	0.002	3	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	O(C[5a]N[5a]2)	127.4120	0.000	1	127.4120	0.000	1	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]O)2(H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	127.9925	0.169	2	127.9925	0.029	2	127.8465	0.996	31	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	O(C[5a]N[5a]2)	126.7925	0.325	2	126.7925	0.105	2	126.7925	0.105	2	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,3|C<4>}	O(C[5a]N[5a]2)	125.9900	0.000	1	125.9900	0.000	1	126.8280	0.181	8	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]N[5a]2)	127.1495	0.460	2	127.1557	0.106	3	126.8280	0.181	8	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(C[5a]N[5a]2)	127.1680	0.000	1	127.1557	0.106	3	126.8280	0.181	8	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]N[5a]2)	126.8410	0.000	1	126.8510	0.000	2	126.8280	0.181	8	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|O<1>,4|C<3>}	O(C[5a]N[5a]2)	126.8610	0.000	1	126.8510	0.000	2	126.8280	0.181	8	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(C[5a]N[5a]2)	126.7325	0.090	2	126.7325	0.008	2	126.8280	0.181	8	126.0386	4.087	172	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O)	N[5a](C[5a]C[5a,6a]O)2(OH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(OH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.7540	0.192	2	125.7540	0.037	2	125.7540	0.037	2	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5])	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O){1|N<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5]){1|C<3>}	O(C[5a]C[5a]N[5a])	125.4210	0.000	1	125.4210	0.000	1	125.1955	0.102	2	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O){1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC){1|H<1>}	O(C[5a]C[5a]N[5a])	124.9700	0.000	1	124.9700	0.000	1	125.1955	0.102	2	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]O[5a])(C[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(O[5a]C[5a])	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]O[5a])(C[5a]C[5a]H)(O){3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])	123.5890	0.000	1	123.5890	0.000	1	123.5890	0.000	1	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]S[5a])(C[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a])	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]S[5a])(C[5a]C[5a]H)(O){1|Cl<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(S[5a]C[5a]){1|Cl<1>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])	122.6830	0.000	1	122.6830	0.000	1	122.6830	0.000	1	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[5a,5a]C)2(O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	O(C[5a]N[5a]2)	125.8515	1.285	42	125.8515	1.652	42	125.8515	1.652	42	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	O(C[5a]N[5a]2)	128.6345	0.298	4	128.6345	0.089	4	127.9682	0.617	15	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	O(C[5a]N[5a]2)	127.9415	0.486	6	127.9415	0.236	6	127.9682	0.617	15	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	O(C[5a]N[5a]2)	126.9893	1.082	3	126.9893	1.171	3	127.9682	0.617	15	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	O(C[5a]N[5a]2)	128.1840	0.314	2	128.1840	0.099	2	127.9682	0.617	15	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH){1|H<1>}	O(C[5a]N[5a]2)	127.3900	0.000	1	127.3900	0.000	1	127.3900	0.000	1	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O){5|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	O(C[5a]N[5a]2)	128.3940	0.000	1	128.3940	0.000	1	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|F<1>,1|H<1>,2|C<3>,2|C<4>}	O(C[5a]N[5a]2)	129.3650	0.000	1	129.2252	0.904	6	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a]2)	129.4990	1.276	2	129.2252	0.904	6	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	129.6255	0.433	2	129.2252	0.904	6	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	O(C[5a]N[5a]2)	127.7370	0.000	1	129.2252	0.904	6	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	128.6913	0.256	3	128.6918	0.044	4	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,4|H<1>}	O(C[5a]N[5a]2)	128.6930	0.000	1	128.6918	0.044	4	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	129.2305	0.576	2	129.6150	0.610	3	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	130.3840	0.000	1	129.6150	0.610	3	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(C[5a]N[5a]2)	130.0440	0.000	1	130.0060	0.003	2	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	O(C[5a]N[5a]2)	129.9680	0.000	1	130.0060	0.003	2	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]C)(O){2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	130.0220	0.503	2	130.0220	0.253	2	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O){2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	129.4913	0.367	3	129.4913	0.135	3	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])2(O)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])2(O){4|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	O(C[5a]N[5a]2)	129.3104	0.449	18	129.3104	0.202	18	129.3198	0.384	39	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]O)(N[5a]C[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]O)(N[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	O(C[5a]N[5a]2)	128.3230	0.000	1	128.3230	0.000	1	128.3230	0.000	1	127.4293	3.816	104	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	O(C[5a]C[5,5a]N[5a])	123.7340	1.354	3	123.7340	1.832	3	123.7340	1.832	3	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(N[5a]C[5a,6]C[6a])(O)	N[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]O)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a,6a])(N[5a]C[5a,6]C[6a])(O){6|C<3>}	N[5a](C[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.5930	0.000	1	124.5930	0.000	1	124.5930	0.000	1	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2){2|F<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.8255	0.057	2	124.8255	0.003	2	124.7885	0.016	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]O)2(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.7515	0.194	2	124.7515	0.038	2	124.7885	0.016	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.5610	0.000	1	123.9576	0.069	5	123.9576	0.069	5	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]C[5a,6a]N[5a])	123.8890	0.000	1	123.9576	0.069	5	123.9576	0.069	5	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(O){1|N<2>,2|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.1127	0.147	3	123.9576	0.069	5	123.9576	0.069	5	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C[5a])(N[5a]C[5,5a]C[6a])(O)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5,5a]C[5a])(N[5a]C[5,5a]C[6a])(O){1|N<3>,1|S<2>,4|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	O(C[5a]C[5a]N[5a])	123.9260	0.000	1	123.9260	0.000	1	123.9260	0.000	1	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(O){1|S<1>,1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	127.9750	0.000	1	127.9750	0.000	1	127.9750	0.000	1	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){2|C<4>}	O(C[5a]C[5a]N[5a])	123.8670	0.000	1	123.8670	0.000	1	123.2470	1.193	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){2|C<4>}	O(C[5a]C[5a]N[5a])	122.0130	0.000	1	122.0130	0.000	1	123.2470	1.193	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){2|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	124.4150	0.000	1	124.4150	0.000	1	123.2470	1.193	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	122.6930	0.000	1	122.6930	0.000	1	123.2470	1.193	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<3>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	121.5270	0.000	1	120.7625	1.169	2	120.9933	0.744	3	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<4>}	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	119.9980	0.000	1	120.7625	1.169	2	120.9933	0.744	3	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CNS)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Zn<5>,1|C<4>}	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CNS){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	121.4550	0.000	1	121.4550	0.000	1	120.9933	0.744	3	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a,6]N[5a])	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a]N[5,5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a,6]N[5a])	127.0685	0.271	2	127.0685	0.073	2	127.0685	0.073	2	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	128.7210	0.000	1	128.7210	0.000	1	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	128.6710	0.000	1	128.0615	0.743	2	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.4520	0.000	1	128.0615	0.743	2	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.2660	0.000	1	127.4167	0.207	7	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.3510	0.000	1	127.4167	0.207	7	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.7690	0.040	2	127.4167	0.207	7	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.5140	0.000	1	127.4167	0.207	7	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5a](C[5a]N[5,5a]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.1240	0.887	2	127.4167	0.207	7	127.6761	0.427	10	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|Br<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.1250	0.000	1	127.1522	0.871	14	127.2015	0.791	18	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6,6]N[5a])	127.6128	0.632	10	127.1522	0.871	14	127.2015	0.791	18	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6,6]N[5a])	125.9593	0.377	3	127.1522	0.871	14	127.2015	0.791	18	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6,6]N[5a])	128.0295	0.258	2	127.3740	0.658	4	127.2015	0.791	18	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.7185	0.435	2	127.3740	0.658	4	127.2015	0.791	18	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]N[5a,6]N[5a])	128.5925	0.291	2	128.5925	0.084	2	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[6,6a]N[5a,6])(N[5a]C[5a]C[6a])(O){1|O<1>,5|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a,6]N[5a])	127.8300	0.000	1	127.8300	0.000	1	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.0325	0.190	2	126.7433	0.269	3	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	126.1650	0.000	1	126.7433	0.269	3	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	128.2050	0.000	1	127.7776	0.183	5	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.5520	0.000	1	127.7776	0.183	5	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]N[5a,6]N[5a])	127.2400	0.000	1	127.7776	0.183	5	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.9455	0.390	2	127.7776	0.183	5	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	128.1840	0.000	1	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.6797	0.254	3	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<2>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a,6]N[5a])	128.6750	0.000	1	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]N[5a,6]N[5a])	127.1690	0.000	1	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.6880	0.233	4	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.5240	0.000	1	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.0990	0.578	4	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.4195	0.637	2	127.5634	0.280	17	127.5968	0.379	28	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<3>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<3>,1|F<1>,1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	126.4080	0.000	1	126.3307	0.556	4	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<4>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	126.3050	0.911	3	126.3307	0.556	4	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]Cu)(C[5a]C[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(O){1|Cu<2>,3|C<3>}	N[5a](C[5a]N[5a]Cu)(C[5a]C[5a]O)(C[6a]C[6a]2){2|C<4>,4|C<3>}	O(C[5a]C[5a]N[5a])	121.4020	0.000	1	121.4020	0.000	1	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(O)	N[5a](C[5a]N[5a]Rh)(C[5a]C[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(O){1|Rh<6>,3|C<3>}	N[5a](C[5a]N[5a]Rh)(C[5a]C[5a]O)(C[6a]C[6a]2){1|N<2>,2|C<4>,3|C<3>}	O(C[5a]C[5a]N[5a])	126.2520	0.000	1	126.2520	0.000	1	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	124.4545	0.925	4	124.4545	0.855	4	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	124.3970	0.000	1	124.4327	0.286	11	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){1|H<1>,1|O<2>,3|C<3>}	O(C[5a]C[5a]N[5a])	123.5370	0.000	1	124.4327	0.286	11	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|N<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	124.5362	0.495	9	124.4327	0.286	11	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]S[5a]C)(O){1|S<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	122.9177	0.445	4	122.9177	0.198	4	124.4490	1.824	25	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	123.5300	0.000	1	123.5300	0.000	1	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	121.5910	0.000	1	122.9654	0.672	7	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	122.9737	0.637	4	122.9654	0.672	7	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	123.6360	0.163	2	122.9654	0.672	7	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	123.1112	0.396	4	123.2584	0.141	7	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.2855	0.063	2	123.2584	0.141	7	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){4|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	O(C[5a]C[5a]N[5a])	123.7930	0.000	1	123.2584	0.141	7	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	122.6181	0.756	11	122.6913	0.917	21	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])	122.2747	0.860	7	122.6913	0.917	21	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	O(C[5a]C[5a]N[5a])	123.3605	0.586	2	122.6913	0.917	21	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])	125.0750	0.000	1	122.6913	0.917	21	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	119.9185	0.530	2	121.5154	2.407	5	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])	122.5800	0.651	3	121.5154	2.407	5	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.2711	0.572	55	123.5868	0.696	82	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	124.2478	0.876	23	123.5868	0.696	82	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	124.1260	1.309	4	123.5868	0.696	82	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O){2|C<4>,4|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	124.6850	0.000	1	124.6850	0.000	1	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]O)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]O)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.7120	0.000	1	123.7120	0.000	1	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.0357	0.893	3	123.0357	0.798	3	123.3032	0.980	128	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(C[6]N[6]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(C[6]N[6]2){1|C<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	120.7255	0.175	2	120.7255	0.031	2	120.7255	0.031	2	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]P)(O)	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]P)(O){1|Pd<4>,1|C<4>,2|C<3>}	N[5a](N[5a]C[5a]Pd)(C[5a]C[5a]O)(C[6a]C[6a]2){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.8430	0.000	1	123.8430	0.000	1	123.8430	0.000	1	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.8510	0.000	1	125.8510	0.000	1	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|C<3>,1|N<2>,2|H<1>}	O(C[5a]N[5a]2)	127.1120	0.000	1	127.1120	0.000	1	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	124.7670	0.000	1	124.7670	0.000	1	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.7710	0.000	1	125.7710	0.000	1	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.6635	0.134	2	127.6635	0.018	2	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	126.4960	0.000	1	126.4960	0.000	1	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	127.0070	0.000	1	127.0070	0.000	1	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.8825	0.060	2	126.8825	0.004	2	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	128.1235	0.366	2	128.1235	0.134	2	126.8619	1.040	12	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.5890	0.000	1	126.5890	0.000	1	125.9698	0.183	6	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]O){3|H<1>,5|C<3>}	O(C[5a]N[5a]2)	126.0300	0.064	2	126.0300	0.004	2	125.9698	0.183	6	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]N[5a]O){3|H<1>,4|C<3>}	O(C[5a]N[5a]2)	125.7233	0.411	3	125.7233	0.169	3	125.9698	0.183	6	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2){2|C<3>,3|C<4>,4|H<1>}	O(C[5a]N[5a]2)	127.2760	0.000	1	127.2760	0.000	1	125.9190	0.891	6	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2){2|C<3>,2|C<4>,5|H<1>}	O(C[5a]N[5a]2)	125.6476	0.749	5	125.6476	0.562	5	125.9190	0.891	6	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	O(C[5a]N[5a]2)	126.7950	0.000	1	127.0270	0.108	2	127.0270	0.108	2	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	O(C[5a]N[5a]2)	127.2590	0.000	1	127.0270	0.108	2	127.0270	0.108	2	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	O(C[5a]N[5a]2)	128.4570	0.100	2	128.4570	0.010	2	127.9377	0.592	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	O(C[5a]N[5a]2)	126.8320	0.000	1	126.8320	0.000	1	127.9377	0.592	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	O(C[5a]N[5a]2)	128.0050	0.000	1	128.0050	0.000	1	127.9377	0.592	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	126.5290	0.000	1	126.5290	0.000	1	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|N<2>,2|C<3>,3|C<4>}	O(C[5a]N[5a]2)	125.4680	0.085	2	126.1460	1.383	3	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a]2)	127.5020	0.000	1	126.1460	1.383	3	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(C[6a]C[6a]2){3|H<1>,5|C<3>}	O(C[5a]N[5a]2)	128.0980	0.000	1	128.0980	0.000	1	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O){5|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]N[5a]2)	128.1890	0.000	1	128.1890	0.000	1	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	129.6767	0.859	4	129.6767	0.737	4	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	127.5923	0.321	4	127.6696	0.102	10	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5a]N[5a]2)	127.7212	0.336	6	127.6696	0.102	10	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	127.6240	0.000	1	127.4955	0.033	2	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|H<1>,1|O<1>,5|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	127.3670	0.000	1	127.4955	0.033	2	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]Ge)(O){1|O<2>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|Ge<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	126.5980	0.395	2	126.5980	0.156	2	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	127.6620	0.000	1	127.1967	0.176	6	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	127.1036	0.394	5	127.1967	0.176	6	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]N[5a]2)	126.8530	0.683	3	126.8530	0.467	3	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])2(O){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	O(C[5a]N[5a]2)	127.8765	1.006	2	127.8765	1.012	2	127.5525	1.148	35	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(NCH){2|C<4>}	O(C[5a]N[5a]2)	126.6700	0.141	2	126.6700	0.020	2	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	O(C[5a]N[5a]2)	127.6897	0.293	3	127.6897	0.086	3	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NHH){1|C<4>}	O(C[5a]N[5a]2)	127.7820	0.000	1	127.7820	0.000	1	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NCH){1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.7710	0.000	1	126.7710	0.000	1	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(NHH){1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.9180	0.000	1	127.9180	0.000	1	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NCH){1|H<1>}	O(C[5a]N[5a]2)	125.9297	0.351	4	125.9297	0.123	4	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|H<1>}	O(C[5a]N[5a]2)	126.7050	0.000	1	126.7050	0.000	1	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NHH){1|C<3>}	O(C[5a]N[5a]2)	126.7250	0.000	1	126.7250	0.000	1	126.8592	0.629	14	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2){2|N<2>,3|C<4>}	O(C[5a]N[5a]2)	127.3477	0.098	3	127.3477	0.010	3	127.3200	0.008	5	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(N[5a]C[5a]2){2|N<2>,3|H<1>}	O(C[5a]N[5a]2)	127.2785	0.094	2	127.2785	0.009	2	127.3200	0.008	5	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	O(C[5a]N[5a]2)	127.2030	0.401	4	127.2030	0.161	4	127.2030	0.161	4	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	O(C[5a]N[5a]2)	126.4683	0.456	3	126.4683	0.208	3	126.4683	0.208	3	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	O(C[5a]N[5a]2)	125.2600	0.082	2	125.2600	0.007	2	125.2600	0.007	2	125.1987	4.678	329	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(CCHH){1|S<2>,3|C<3>}	O(C[5a]C[5,5a]N[5a])	122.5382	0.763	9	122.5382	0.583	9	122.5854	0.777	17	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH)	O(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(CCHH){4|C<3>}	O(C[5a]C[5,5a]N[5a])	122.6384	1.051	8	122.6384	1.104	8	122.5854	0.777	17	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]N)(CC[6a]HH)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]N)(CC[6a]HH){1|C<3>,1|N<3>}	O(C[5a]C[5a,6]N[5a])	125.7360	0.000	1	125.7360	0.000	1	124.6780	2.239	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]O)(CH3)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|B<4>,1|H<1>,2|C<3>}	N[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]O)(CH3){1|B<4>,3|C<3>}	O(C[5a]C[5a,6]N[5a])	123.6200	0.000	1	123.6200	0.000	1	124.6780	2.239	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(O){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]O)(CCHH){4|C<3>}	O(C[5a]C[5a,6a]N[5a])	122.8230	0.000	1	122.8230	0.000	1	122.8230	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.1012	0.127	4	124.1012	0.016	4	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCCH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.6740	0.688	4	125.8389	0.810	10	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCCH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CCCH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.9488	1.067	6	125.8389	0.810	10	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|C<2>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.3092	0.238	8	125.0140	0.475	48	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.1475	0.635	33	125.0140	0.475	48	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.0473	0.454	7	125.0140	0.475	48	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CC[6a]CH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CC[6a]CH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.9170	0.549	4	125.9170	0.301	4	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CC[6a]HH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CC[6a]HH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.1962	0.328	8	125.1962	0.108	8	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CH3)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)2(CH3){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	125.5045	0.240	2	125.5045	0.057	2	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)2(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]C[5a]C)(O){1|C<3>,1|O<1>,1|S<2>}	N[5a](C[5a]C[5a,6a]O)2(CCHH){2|S<2>}	O(C[5a]C[5a,6a]N[5a])	126.2790	0.375	2	126.2790	0.140	2	125.1830	0.606	78	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2C)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|C<2>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2C){2|C<3>,2|C<4>,4|H<1>}	O(C[5a]C[5a,6a]N[5a])	127.0145	1.825	2	127.0145	3.331	2	125.6817	0.669	18	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){2|C<3>,2|C<4>,4|H<1>}	O(C[5a]C[5a,6a]N[5a])	126.0840	1.055	2	125.5151	0.270	16	125.6817	0.669	18	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O)	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a]C[5a,6a]O)2(C[6]C[6]2H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	O(C[5a]C[5a,6a]N[5a])	125.4338	0.411	14	125.5151	0.270	16	125.6817	0.669	18	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CCHH)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(O){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	124.7390	0.000	1	124.7390	0.000	1	124.7390	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O)(CCHH){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	127.1520	0.000	1	127.1520	0.000	1	124.6505	12.515	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]C)(O){2|C<3>}	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(CH3){1|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	122.1490	0.000	1	122.1490	0.000	1	124.6505	12.515	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	O(C[5a]C[5a]N[5a])	125.0739	0.279	10	125.0739	0.078	10	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	O(C[5a]C[5a]N[5a])	124.9720	0.000	1	124.9720	0.000	1	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C)(O){1|C<3>,1|S<1>,1|S<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CH3){1|C<3>}	O(C[5a]C[5a]N[5a])	124.7370	0.809	2	124.7370	0.654	2	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|H<1>,1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CCHH){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	124.5860	0.450	2	124.5860	0.202	2	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(O){1|H<1>,1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])	125.2110	0.000	1	125.2110	0.000	1	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O){1|C<4>,1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(CH3){1|C<4>,1|N<2>}	O(C[5a]C[5a]N[5a])	126.3420	0.000	1	126.3420	0.000	1	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH){1|C<3>}	O(C[5a]C[5a]N[5a])	124.4310	0.000	1	124.4310	0.000	1	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|N<2>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(CH3){1|C<3>}	O(C[5a]C[5a]N[5a])	124.1945	1.085	2	124.1945	1.178	2	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	O(C[5a]C[5a]N[5a])	122.6498	0.488	20	122.6498	0.238	20	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]C)(O){1|S<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CC[6a]HH){1|C<3>}	O(C[5a]C[5a]N[5a])	122.9330	0.000	1	122.9330	0.000	1	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]C)(O){1|S<1>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(CCHH){1|C<3>}	O(C[5a]C[5a]N[5a])	122.9970	0.000	1	122.9970	0.000	1	123.7537	1.580	42	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	O(C[5a]C[5a]N[5a])	121.9490	0.000	1	121.9490	0.000	1	121.7433	1.365	3	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH){1|H<1>,1|N<3>}	O(C[5a]C[5a]N[5a])	120.4860	0.000	1	120.4860	0.000	1	121.7433	1.365	3	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3){1|C<4>,1|S<2>}	O(C[5a]C[5a]N[5a])	122.7950	0.000	1	122.7950	0.000	1	121.7433	1.365	3	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[4,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[4,5a]O)2(CH3)	O(C[5a]N[4,5a]N[5a])	C[5a](N[4,5a]N[4,5a]C[4,5])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	N[5a](C[5a]N[4,5a]O)2(CH3){2|C<4>}	O(C[5a]N[4,5a]N[5a])	127.1730	0.540	2	127.1730	0.292	2	127.1730	0.292	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[4a,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[4a,5a]O)2(CH3)	O(C[5a]N[4a,5a]N[5a])	C[5a](N[4a,5a]N[4a,5a]C[4a])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>}	N[5a](C[5a]N[4a,5a]O)2(CH3){2|C<3>}	O(C[5a]N[4a,5a]N[5a])	127.5880	0.000	1	127.5880	0.000	1	127.5880	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5,5a]O)2(CH3)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5,6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5a](C[5a]N[5,5a]O)2(CH3){2|C<4>}	O(C[5a]N[5,5a]N[5a])	126.9890	0.000	1	126.9890	0.000	1	126.9890	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6,6]O)2(CH3)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a,6,6]O)2(CH3){2|C<4>}	O(C[5a]N[5a,6,6]N[5a])	127.0460	0.175	2	127.0460	0.031	2	127.0460	0.031	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6]O)2(CH3)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a,6]O)2(CH3){2|C<4>}	O(C[5a]N[5a,6]N[5a])	127.0440	0.000	1	127.0440	0.000	1	127.3995	0.253	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a,6]O)2(CH3)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[5a]N[5a,6]O)2(CH3){2|C<4>}	O(C[5a]N[5a,6]N[5a])	127.7550	0.000	1	127.7550	0.000	1	127.3995	0.253	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[5a]-3:C[3]-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]C)(O){1|Se<1>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]O)(C[3]C[3]2H){1|C<3>,5|H<1>}	O(C[5a]C[5a]N[5a])	125.6870	0.000	1	125.6870	0.000	1	125.6870	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC3){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	127.8640	0.000	1	127.8640	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|N<2>,2|H<1>}	O(C[5a]N[5a]2)	126.1330	0.000	1	125.7549	0.067	16	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.7297	0.247	15	125.7549	0.067	16	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.0210	0.000	1	125.9560	0.006	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.9235	0.070	2	125.9560	0.006	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HO){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.5600	0.000	1	125.5600	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|F<1>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.3645	0.309	2	126.1610	0.172	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.7540	0.000	1	126.1610	0.172	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	125.9740	0.000	1	125.9740	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	125.5490	0.000	1	125.5490	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3){1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	125.7590	0.000	1	125.7590	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	O(C[5a]N[5a]2)	126.5438	0.346	5	126.5438	0.120	5	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,3|C<3>}	O(C[5a]N[5a]2)	126.3250	0.000	1	126.3250	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,3|C<3>}	O(C[5a]N[5a]2)	127.0645	0.052	2	127.0645	0.003	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCCH){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.1280	0.000	1	127.1280	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	127.2625	0.484	2	126.8050	0.297	30	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.8039	0.548	26	126.8050	0.297	30	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,3|C<3>}	O(C[5a]N[5a]2)	126.1910	0.000	1	126.8050	0.297	30	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.5340	0.000	1	126.8050	0.297	30	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	126.7490	0.000	1	126.6610	0.015	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.5730	0.000	1	126.6610	0.015	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.7675	0.337	2	126.7675	0.114	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	126.9970	0.000	1	126.7419	0.223	19	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|Cl<1>,1|C<4>,2|N<2>}	O(C[5a]N[5a]2)	126.7630	0.000	1	126.7419	0.223	19	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.8037	0.390	16	126.7419	0.223	19	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,3|C<3>}	O(C[5a]N[5a]2)	125.4770	0.000	1	126.7419	0.223	19	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	O(C[5a]N[5a]2)	126.3020	0.000	1	127.0386	0.154	10	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.1368	0.367	6	127.0386	0.154	10	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	127.0877	0.229	3	127.0386	0.154	10	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHO){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.5217	0.583	3	126.5217	0.340	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CHHS){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.9205	0.265	2	126.9205	0.070	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CN[5a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CN[5a]HH){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.3930	0.382	2	126.3930	0.146	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,2|C<3>}	O(C[5a]N[5a]2)	126.6100	0.327	2	126.9107	0.325	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CCHH){3|C<3>}	O(C[5a]N[5a]2)	127.5120	0.000	1	126.9107	0.325	3	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,2|C<3>}	O(C[5a]N[5a]2)	127.1110	0.000	1	127.1110	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[6a]HH){1|C<4>,2|C<3>}	O(C[5a]N[5a]2)	126.7295	0.237	2	126.7295	0.056	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	O(C[5a]N[5a]2)	127.0165	0.350	2	127.0165	0.123	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CHHO){1|C<3>,1|C<4>,1|N<2>}	O(C[5a]N[5a]2)	126.8580	0.199	2	126.8580	0.040	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(O){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	127.1170	0.000	1	127.1170	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O){1|C<4>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]HH){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.5950	0.000	1	126.5950	0.000	1	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CH3){1|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.9820	0.383	2	126.9820	0.147	2	126.5987	0.356	120	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[3]C[3]2H){2|C<3>,6|H<1>}	O(C[5a]N[5a]2)	126.1830	0.000	1	126.1830	0.000	1	126.1830	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(C[6]C[6]2H){2|C<3>,2|C<4>,6|H<1>}	O(C[5a]N[5a]2)	125.7972	0.549	4	125.7972	0.301	4	125.7972	0.301	4	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(SC[6a]OO){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	125.5980	0.000	1	125.5980	0.000	1	125.5980	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CH3){2|H<1>}	O(C[5a]N[5a]2)	126.8490	0.000	1	126.8490	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|H<1>}	O(C[5a]N[5a]2)	126.8817	0.086	6	127.0340	0.086	8	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){2|H<1>}	O(C[5a]N[5a]2)	127.4910	0.085	2	127.0340	0.086	8	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]N)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CCCH){1|H<1>,1|N<3>}	O(C[5a]N[5a]2)	128.0380	0.294	2	128.0380	0.087	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	O(C[5a]N[5a]2)	129.3051	0.253	8	129.3051	0.064	8	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN){1|C<4>}	O(C[5a]N[5a]2)	125.1850	0.000	1	125.1850	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	O(C[5a]N[5a]2)	126.7890	0.681	4	126.7890	0.463	4	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CCHH){1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	127.1690	0.660	4	127.1690	0.436	4	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	O(C[5a]N[5a]2)	127.4208	0.503	16	127.4208	0.253	16	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){1|H<1>}	O(C[5a]N[5a]2)	127.1870	0.000	1	127.1870	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|N<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(CHHN){1|H<1>}	O(C[5a]N[5a]2)	125.4450	0.000	1	125.4450	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CCCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)2(CCCH){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	127.5820	0.000	1	127.5820	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	126.5299	0.306	13	126.4536	0.130	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)2(CH3){2|H<1>}	O(C[5a]N[5a]2)	125.9575	0.356	2	126.4536	0.130	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>,1|N<3>,1|S<2>}	O(C[5a]N[5a]2)	127.2090	0.130	2	127.1135	0.018	4	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){2|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]N[5a]O)(CH3){1|C<4>,3|C<3>}	O(C[5a]N[5a]2)	127.0180	0.024	2	127.1135	0.018	4	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(CC3){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.9770	0.000	1	126.9770	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CC3){1|C<3>,1|C<4>}	O(C[5a]N[5a]2)	126.6460	0.000	1	126.6460	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	127.4520	0.000	1	127.4520	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CN[5]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CN[5]HH){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	127.5990	0.000	1	127.5990	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)2(O)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)2(O){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>}	O(C[5a]N[5a]2)	127.3310	0.065	2	127.3310	0.004	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|C<4>}	O(C[5a]N[5a]2)	127.3550	0.000	1	127.3550	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|N<2>,3|C<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]O)(CCCH){2|C<3>}	O(C[5a]N[5a]2)	127.0585	0.333	2	127.0585	0.111	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	O(C[5a]N[5a]2)	128.9430	0.000	1	128.4865	0.417	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|C<3>}	O(C[5a]N[5a]2)	128.0300	0.000	1	128.4865	0.417	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CFFH){1|C<3>}	O(C[5a]N[5a]2)	127.2840	1.336	2	127.2840	1.786	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>}	O(C[5a]N[5a]2)	127.3785	0.552	2	127.3785	0.305	2	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<3>,1|N<3>}	O(C[5a]N[5a]2)	126.9748	0.273	8	126.9748	0.074	8	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CCCH)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O){1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5a]N[5a]O)2(CCCH){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	126.7390	0.000	1	126.7390	0.000	1	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	127.2200	0.161	2	126.9461	0.256	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	O(C[5a]N[5a]2)	125.7910	0.000	1	126.9461	0.256	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	128.0380	0.000	1	126.9461	0.256	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[5a]N[5a]O)2(CH3){2|C<4>}	O(C[5a]N[5a]2)	127.1840	0.000	1	126.9461	0.256	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)2(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)2(CH3){1|C<4>,1|H<1>}	O(C[5a]N[5a]2)	126.8738	0.294	10	126.9461	0.256	15	127.2066	0.733	105	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]S)(O){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(SC[6a]OO){1|C<3>}	O(C[5a]N[5a]2)	127.4050	0.249	2	127.4050	0.062	2	127.4050	0.062	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CH3){1|C<4>,1|O<1>}	O(C[5a]N[5a]2)	127.6960	1.027	2	127.6960	1.054	2	127.6960	1.054	2	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3){1|H<1>,1|O<1>,3|C<4>}	O(C[5a]N[5a]2)	125.8290	0.000	1	125.8290	0.000	1	125.8290	0.000	1	125.9233	2.518	409	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	3:4:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(C[5a]N[5a]2)	126.2560	0.000	1	126.2560	0.000	1	126.2560	0.000	1	126.2560	0.000	1	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O)	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2{1|C<3>,2|H<1>,5|C<4>}	O(C[5a]N[5a,6]N[5a])	128.1835	0.203	2	128.1835	0.041	2	128.9647	0.992	4	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O)	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]N[5a,6]O)2{1|C<3>,2|H<1>,5|C<4>}	O(C[5a]N[5a,6]N[5a])	129.7460	0.701	2	129.7460	0.492	2	128.9647	0.992	4	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O)	N[5a](C[5]C[3,5]C[5]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a]C)(O){1|O<1>,2|C<4>,2|H<1>}	N[5a](C[5]C[3,5]C[5]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,5|C<4>}	O(C[5a]N[5a]2)	126.4880	0.000	1	126.4880	0.000	1	126.4880	0.000	1	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a](C[6]C[5a,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5a]N[5a]2)	126.1630	0.000	1	126.1630	0.000	1	126.3936	0.490	8	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O)	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(O){1|H<1>,1|O<1>,5|C<3>}	N[5a](C[6]C[6,6a]C[6a]C[6])(C[5a]N[5a]O)(N[5a]C[5a]H){1|N<2>,1|N<3>,1|O<1>,5|C<3>}	O(C[5a]N[5a]2)	127.2320	0.000	1	127.2320	0.000	1	126.3936	0.490	8	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[5,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]C)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|H<1>,1|O<1>,3|C<4>}	N[5a](C[6]C[5,6]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	O(C[5a]N[5a]2)	126.6940	0.000	1	126.6940	0.000	1	126.3936	0.490	8	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5a]N[5a]2)	126.9860	0.648	2	126.9860	0.420	2	126.3936	0.490	8	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<4>}	O(C[5a]N[5a]2)	125.7270	0.000	1	125.7270	0.000	1	126.3936	0.490	8	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O)	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|C<4>,3|H<1>}	O(C[5a]N[5a]2)	125.6805	0.016	2	125.6805	0.000	2	126.3936	0.490	8	127.1920	2.047	13	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:4:1:	3:3:3:	3:	N[5a]-3:N[5a]-4:O-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]CC)(O){1|N<2>,2|C<3>}	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(C[6a]C[6a]2){2|C<3>,4|C<4>}	O(C[5a]N[5a]2)	133.4030	0.000	1	133.4030	0.000	1	133.4030	0.000	1	133.4030	0.000	1	126.3497	5.273	1289	126.2667	5.222	1376
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a,6]	O	3:3:1:	3:4:3:	3:	N[5,5a,6]-3:N[5a]-3:O-1:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O)	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O)	O(C[5a]N[5,5a,6]N[5a])	C[5a](N[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a,6](N[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]O){1|Si<4>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	O(C[5a]N[5,5a,6]N[5a])	126.9710	0.000	1	126.9710	0.000	1	126.9710	0.000	1	126.9710	0.000	1	126.9710	0.000	1	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:2:1:	3:3:3:	3:	N[5,5a]-3:O[5a]-2:O-1:	N[5,5a,6]-3:B[5]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a,6]B[5])(O[5a]B[5a,6])(O)	N[5,5a](N[5,5a,6]C[5,6,6]B[5a,6])(B[5]C[5,6]C[6a])(C[5a]O[5a]O)	O(C[5a]N[5,5a]O[5a])	C[5a](N[5,5a]N[5,5a,6]B[5])(O[5a]B[5a,6])(O){2|C<3>,2|C<4>}	N[5,5a](N[5,5a,6]C[5,6,6]B[5a,6])(B[5]C[5,6]C[6a])(C[5a]O[5a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[5a]N[5,5a]O[5a])	127.3440	0.000	1	127.3440	0.000	1	127.3440	0.000	1	127.3440	0.000	1	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:O-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])(C[5a]C[5a]O)	O(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5])(C[5a]C[5a]O){1|Cr<6>,1|C<4>,2|C<3>,2|H<1>}	O(C[5a]N[5,5a]C[5a])	124.8600	0.000	1	124.8600	0.000	1	124.8600	0.000	1	124.8600	0.000	1	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5,5a]-3:O-1:	N[5,5a]-3:C[5a]-3:S[5]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]S[5])(O)	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO)	O(C[5a]C[5a,6]N[5,5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]N[5,5a]S[5])(O){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|O<1>}	N[5,5a](N[5,5a]C[5a,6]C[5])(C[5a]C[5a,6]O)(S[5]N[5]OO){1|N<3>,2|C<4>}	O(C[5a]C[5a,6]N[5,5a])	122.1190	0.000	1	122.1190	0.000	1	122.1190	0.000	1	124.1660	8.380	2	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	3:3:4:	3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]CC)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5a]N[5a]O)(C[5]C[5]CC){1|O<1>,2|C<3>,3|H<1>}	O(C[5a]N[5,5a]N[5a])	126.2130	0.000	1	126.2130	0.000	1	126.2130	0.000	1	124.1660	8.380	2	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	3:4:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]CH)(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]CH)(C[5a]N[5a]O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[5a]N[5,5a]N[5a])	127.5700	0.000	1	127.5700	0.000	1	126.6353	0.742	3	126.6353	0.742	3	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	3:4:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]C[6a]2)(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,5|C<3>}	N[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]C[6a]2)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,6|C<3>}	O(C[5a]N[5,5a]N[5a])	126.4620	0.000	1	126.4620	0.000	1	126.6353	0.742	3	126.6353	0.742	3	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	3:4:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5a](N[5,5a]C[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	O(C[5a]N[5,5a]N[5a])	125.8740	0.000	1	125.8740	0.000	1	126.6353	0.742	3	126.6353	0.742	3	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[3x5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[3x5]C[3x5,6]C[5,5,6]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[3x5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a](C[3x5]C[3x5,6]C[5,5,6]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O){1|H<1>,1|O<1>,2|C<4>,5|C<3>}	O(C[5a]N[5,5a]N[5a])	126.0280	0.000	1	126.0280	0.000	1	126.0280	0.000	1	126.4455	0.672	4	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[5,5]C[5,5,6]C[5,5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5,5a](C[5,5]C[5,5,6]C[5,5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	O(C[5a]N[5,5a]N[5a])	126.6910	0.000	1	126.6910	0.000	1	126.1415	0.604	2	126.4455	0.672	4	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5,5])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]N[5a]O){1|C<4>,1|O<1>,2|C<3>,2|N<3>,3|H<1>}	O(C[5a]N[5,5a]N[5a])	125.5920	0.000	1	125.5920	0.000	1	126.1415	0.604	2	126.4455	0.672	4	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5,5a]	O	3:3:1:	4:3:3:	3:	N[5,5a]-3:N[5a]-3:O-1:	C[5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O)	N[5,5a](C[5]C[3x5,6]C[6a]2)(N[5,5a]C[3x5]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5,5a]N[5a])	C[5a](N[5,5a]N[5,5a]C[5])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5,5a](C[5]C[3x5,6]C[6a]2)(N[5,5a]C[3x5]C[5a])(C[5a]N[5a]O){1|H<1>,1|O<1>,2|C<4>,6|C<3>}	O(C[5a]N[5,5a]N[5a])	127.4710	0.000	1	127.4710	0.000	1	127.4710	0.000	1	126.4455	0.672	4	126.0204	2.371	11	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.7140	0.158	2	126.7140	0.025	2	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O(C[5a]N[5a,6,6]N[5a])	126.1650	0.000	1	126.1650	0.000	1	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(C[5a]N[5a,6,6]N[5a])	127.2960	0.000	1	127.2960	0.000	1	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.4860	0.000	1	126.5196	0.524	5	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.4533	1.007	3	126.5196	0.524	5	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[3,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.7520	0.000	1	126.5196	0.524	5	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|Br<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]Br)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[5a]N[5a,6,6]N[5a])	127.9530	0.000	1	127.9530	0.000	1	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O(C[5a]N[5a,6,6]N[5a])	127.5220	0.000	1	128.0295	0.515	2	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]C)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,4|C<4>}	O(C[5a]N[5a,6,6]N[5a])	128.5370	0.000	1	128.0295	0.515	2	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[3x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[3x6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5a,6,6]C[3x6]C[5a])(C[5a]N[5a]O){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	O(C[5a]N[5a,6,6]N[5a])	126.1700	0.000	1	126.1700	0.000	1	126.8976	0.693	13	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<4>,4|C<3>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|H<1>,2|O<1>,3|C<4>,4|C<3>}	O(C[5a]N[5a,6,6]N[5a])	126.1520	0.000	1	126.4315	0.156	2	126.4315	0.156	2	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6,6]	O	3:3:1:	4:3:3:	3:	N[5a,6,6]-3:N[5a]-3:O-1:	C[4x6]-4:N[5a,6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O)	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6,6]N[5a])	C[5a](N[5a,6,6]N[5a,6,6]C[4x6])(N[5a]C[5a]C[6a])(O){1|O<1>,3|C<3>,3|C<4>}	N[5a,6,6](C[4x6]C[3x6]C[6,6]C[6])(N[5a,6,6]C[4x6]C[5a])(C[5a]N[5a]O){1|O<1>,3|C<3>,3|C<4>,4|H<1>}	O(C[5a]N[5a,6,6]N[5a])	126.7110	0.000	1	126.4315	0.156	2	126.4315	0.156	2	126.8355	0.632	15	126.8355	0.632	15	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:2:1:	3:3:4:	3:	N[5a,6]-3:S[5a]-2:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]S[5a])	C[5a](N[5a,6]N[5a,6]C[6])(S[5a]C[5a])(O){1|O<1>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]S[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,4|H<1>}	O(C[5a]N[5a,6]S[5a])	125.7877	0.378	3	125.7877	0.143	3	125.7877	0.143	3	125.7877	0.143	3	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5a,6]N[5a,6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O){1|C<3>,1|H<1>,1|O<1>,2|N<2>,3|C<4>}	O(C[5a]N[5a,6]N[5a])	126.5350	0.000	1	126.5350	0.000	1	126.5350	0.000	1	126.5350	0.000	1	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	126.6330	0.000	1	126.6330	0.000	1	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[5a]N[5a,6]N[5a])	126.3080	0.000	1	126.3080	0.000	1	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	126.6400	0.000	1	127.4165	1.201	4	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.5570	1.648	2	127.4165	1.201	4	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]CH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	127.9120	0.000	1	127.4165	1.201	4	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]O)(C[6]C[6]HN){1|Cl<1>,1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]N[5a,6]N[5a])	126.2680	0.000	1	126.2680	0.000	1	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5a]N[5a,6]N[5a])	126.8250	0.000	1	126.3695	0.415	2	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:3:4:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]N[5a]O)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(C[5a]N[5a,6]N[5a])	125.9140	0.000	1	126.3695	0.415	2	126.8460	0.805	9	126.8460	0.805	9	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:4:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](N[5a,6]C[5,6]C[5a])(C[6]C[5,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|O<1>,6|C<3>}	O(C[5a]N[5a,6]N[5a])	126.9870	0.000	1	126.9870	0.000	1	126.8450	0.040	2	126.8450	0.040	2	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	3:4:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O)	N[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[5a,6]C[6a]H)(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(O){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	N[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[5a,6]C[6a]H)(C[5a]N[5a]O){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	O(C[5a]N[5a,6]N[5a])	126.7030	0.000	1	126.7030	0.000	1	126.8450	0.040	2	126.8450	0.040	2	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O)	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]C[5,6,6]N[5a,6])(N[5a]C[5,6]C[5a])(O){1|C<3>,1|O<1>,2|H<1>,4|C<4>}	N[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|N<3>,1|O<1>,1|S<4>,2|C<4>,3|H<1>}	O(C[5a]N[5a,6]N[5a])	125.6530	0.000	1	125.6530	0.000	1	125.6530	0.000	1	126.8117	1.675	6	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[5,6]C[5,6]N[5]C)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[5,6])(N[5a]C[5a]C[6a])(O){1|N<3>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](C[5,6]C[5,6]N[5]C)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|O<1>,2|H<1>,5|C<3>}	O(C[5a]N[5a,6]N[5a])	128.6670	0.000	1	128.6670	0.000	1	128.6670	0.000	1	126.8117	1.675	6	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O(C[5a]N[5a,6]N[5a])	127.2960	0.000	1	127.2960	0.000	1	126.6375	1.156	4	126.8117	1.675	6	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[5a,6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](C[6,6]C[5a,6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	O(C[5a]N[5a,6]N[5a])	125.4090	0.000	1	125.4090	0.000	1	126.6375	1.156	4	126.8117	1.675	6	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	O(C[5a]N[5a,6]N[5a])	127.7480	0.000	1	126.9225	1.363	2	126.6375	1.156	4	126.8117	1.675	6	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a,6]	O	3:3:1:	4:3:3:	3:	N[5a,6]-3:N[5a]-3:O-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O)	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O)	O(C[5a]N[5a,6]N[5a])	C[5a](N[5a,6]N[5a,6]C[6,6])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a,6](C[6,6]C[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]N[5a]O){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	O(C[5a]N[5a,6]N[5a])	126.0970	0.000	1	126.9225	1.363	2	126.6375	1.156	4	126.8117	1.675	6	126.6701	0.898	21	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:2:1:	3:2:4:	3:	N[5a]-3:N[5a]-2:O-1:	C[5a]-3:O[5a]-2:S-4:	C[5a]-3:	C[5a](N[5a]O[5a]S)(N[5a]C[5a])(O)	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO)	O(C[5a]N[5a]2)	C[5a](N[5a]O[5a]S)(N[5a]C[5a])(O){1|N<2>}	N[5a](C[5a]N[5a]O)(O[5a]C[5a])(SCOO){1|N<2>}	O(C[5a]N[5a]2)	122.3210	0.000	1	122.3210	0.000	1	122.3210	0.000	1	122.3210	0.000	1	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]S[5a]H)(O)	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]S[5a]H)(O){1|N<3>}	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|N<3>}	O(C[5a]C[5a]N[5a])	122.9380	0.000	1	122.9380	0.000	1	122.9380	0.000	1	122.9380	0.000	1	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:O-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NSS)	O(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]N)(O){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(NSS){2|C<3>}	O(C[5a]C[5a,6a]N[5a])	122.7800	0.000	1	122.7800	0.000	1	122.7800	0.000	1	122.7800	0.000	1	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	O(C[5a]C[5a]N[5a])	122.3160	0.000	1	122.3160	0.000	1	121.2963	0.696	4	125.7634	7.448	16	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	O(C[5a]C[5a]N[5a])	120.9563	0.593	3	120.9563	0.351	3	121.2963	0.696	4	125.7634	7.448	16	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	O(C[5a]N[5a]2)	127.1070	0.000	1	127.1070	0.000	1	127.1070	0.000	1	125.7634	7.448	16	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(C[5a]N[5a]2)	127.6110	0.635	2	127.3562	0.252	10	127.2657	0.317	11	125.7634	7.448	16	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(C[5a]N[5a]2)	127.2925	0.494	8	127.3562	0.252	10	127.2657	0.317	11	125.7634	7.448	16	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:1:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H){1|O<1>,2|C<3>,2|C<4>}	O(C[5a]N[5a]2)	126.3610	0.000	1	126.3610	0.000	1	127.2657	0.317	11	125.7634	7.448	16	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:2:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[5a,5a]C)2(O)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a])	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,5a]C)2(O){2|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]O)(CN[5a]){1|C<3>,1|N<3>,2|C<2>}	O(C[5a]N[5a]2)	126.5997	0.299	3	126.5997	0.090	3	126.5997	0.090	3	126.5997	0.090	3	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	O(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[6a]N[5a])(O){3|C<3>,3|C<4>}	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]C)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a,6]N[5a])	124.5400	0.000	1	124.5400	0.000	1	124.5400	0.000	1	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(O){1|N<2>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	124.9370	0.000	1	124.9370	0.000	1	124.9370	0.000	1	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(O){1|N<2>,1|S<2>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	123.0820	0.000	1	123.0820	0.000	1	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.5727	0.044	3	123.3358	0.106	9	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])	123.3710	0.035	2	123.3358	0.106	9	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])	122.9553	0.233	3	123.3358	0.106	9	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(O){4|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	O(C[5a]C[5a]N[5a])	123.6960	0.000	1	123.3358	0.106	9	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])	122.9000	0.628	3	122.9000	0.394	3	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.3573	0.627	60	123.5455	0.677	79	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	124.0461	1.023	18	123.5455	0.677	79	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<4>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	125.8260	0.000	1	123.5455	0.677	79	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C)	O(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N[5])(O){3|C<3>,3|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])	123.9900	0.000	1	123.9900	0.000	1	123.5042	0.612	93	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	O(C[5a]N[5a]2)	126.7630	0.429	2	126.7630	0.184	2	126.7630	0.184	2	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,2|O<2>,3|C<3>}	O(C[5a]N[5a]2)	126.2242	0.687	5	126.2242	0.472	5	126.2242	0.472	5	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]2)(O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	O(C[5a]N[5a]2)	124.1112	0.884	4	124.1112	0.782	4	124.1112	0.782	4	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O)	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]2)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]N[5a])(C[5a]N[5a]O){1|C<4>,1|N<3>,2|O<1>,4|C<3>}	O(C[5a]N[5a]2)	124.7410	0.347	6	124.7410	0.120	6	124.7410	0.120	6	123.7938	1.117	112	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH)	O(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|N<3>,1|S<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(CCHH){1|H<1>,1|N<3>}	O(C[5a]C[5a]N[5a])	120.2360	0.000	1	120.2360	0.000	1	120.2360	0.000	1	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a]2)	126.5095	0.192	2	126.5095	0.037	2	126.5095	0.037	2	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CH3){1|H<1>,1|O<1>}	O(C[5a]N[5a]2)	127.8430	0.000	1	127.8430	0.000	1	127.8430	0.000	1	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(C[6]C[6]2H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	O(C[5a]N[5a]2)	127.1230	0.000	1	127.1230	0.000	1	126.9655	0.052	4	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|Si<4>,1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5a]N[5a]2)	126.8180	0.000	1	126.9130	0.062	3	126.9655	0.052	4	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)	126.9605	0.332	2	126.9130	0.062	3	126.9655	0.052	4	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|O<1>}	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(CH3){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(C[5a]N[5a]2)	126.6850	0.000	1	126.6850	0.000	1	125.6216	0.500	5	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	3:3:4:	3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(CN[5a]CC)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|N<3>,1|O<1>,2|C<3>}	N[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]O)(CN[5a]CC){1|N<3>,1|O<1>,2|C<3>}	O(C[5a]N[5a]2)	125.3558	0.442	4	125.3558	0.195	4	125.6216	0.500	5	125.9283	3.642	13	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[5,5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O)	N[5a](C[5,5]C[5,5,6]2C)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]C[5,5]N[5a])(N[5a]C[5a]C[6a])(O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	N[5a](C[5,5]C[5,5,6]2C)(C[5a]N[5a]O)(N[5a]C[5a]H){1|O<1>,2|H<1>,5|C<3>}	O(C[5a]N[5a]2)	127.8940	0.000	1	127.8940	0.000	1	127.8940	0.000	1	127.1060	0.485	8	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	O(C[5a]N[5a]2)	126.7390	0.000	1	126.9934	0.447	7	126.9934	0.447	7	127.1060	0.485	8	124.3798	3.028	155	124.8999	3.460	203
727	813	863	0:SP2_SP2_SP3	C[5a]	N[5a]	O	3:3:1:	4:3:3:	3:	N[5a]-3:N[5a]-3:O-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H)	O(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]C)(O){1|O<1>,2|C<3>,2|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5a]N[5a]2)	127.0358	0.722	6	126.9934	0.447	7	126.9934	0.447	7	127.1060	0.485	8	124.3798	3.028	155	124.8999	3.460	203