813	727	880	0:SP2_SP2_SP3	N[5a]	C[5,5a]	Si	3:3:4:	3:4:3:	3:4:4:4:	C[5a,6a]-3:C[5,5a]-3:Si-4:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SiC3)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]Si)	Si(N[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SiC3){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]Si){2|C<3>,2|C<4>,5|H<1>}	Si(N[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	133.1530	0.000	2	133.1530	0.000	2	133.1530	0.000	2	133.1530	0.000	2	133.1530	0.000	2	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6]	Si	3:3:4:	3:3:3:	3:3:3:3:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]3)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd)	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]3){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	133.6080	0.501	2	133.6080	0.251	2	133.6080	0.251	2	133.6080	0.251	2	133.7388	1.057	6	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6]	Si	3:3:4:	3:3:3:	3:3:3:4:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd)	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]2C){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	133.5795	1.603	2	133.5795	2.570	2	133.5795	2.570	2	133.5795	2.570	2	133.7388	1.057	6	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a,6]-3:C[5a]-3:Si-4:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]CC)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd)	Si(N[5a]C[5a,6]C[5a])2(CH3)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]CC){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]Si)(N[6]C[6]Pd){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6]C[5a])2(CH3)2	134.0290	1.486	2	134.0290	2.209	2	134.0290	2.209	2	134.0290	2.209	2	133.7388	1.057	6	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:2:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2Cl)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	Si(N[5a]C[5a,6a]C[5a])3(Cl)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2Cl){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])3(Cl)	126.1347	0.871	3	126.1347	0.759	3	126.1347	0.759	3	126.1347	0.759	3	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:2:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	127.1755	2.047	2	127.1755	4.191	2	125.2381	2.700	14	125.2381	2.700	14	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:2:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	Si(N[5a]C[5a,6a]C[5a])4	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])4	124.9153	1.419	12	124.9153	2.014	12	125.2381	2.700	14	125.2381	2.700	14	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:2:	3:3:3:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	Si(N[5a]C[5a,6a]C[5a])3(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])3(CH3)	125.8200	1.033	6	125.8200	1.068	6	125.8200	1.068	6	125.8200	1.068	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:2:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]CC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	126.4035	0.372	4	126.4035	0.139	4	126.4035	0.139	4	126.4035	0.139	4	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:3:3:	C[5a,6a]-3:C[5a,6a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]3)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]2)(C[6a]C[6a]2)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]3){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(N[5a]C[5a,6a]2)(C[6a]C[6a]2)3	127.1165	7.181	2	127.1165	51.562	2	127.1165	51.562	2	127.4489	11.994	10	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:3:3:	C[5a,6a]-3:C[5a,6a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]2N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(SiC[6a]2N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]Si)(C[6a]C[6a]H){2|H<1>,3|C<3>}	Si(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)2	126.8702	3.017	6	126.8702	9.102	6	126.8702	9.102	6	127.4489	11.994	10	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiC[6a]2N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiC[6a]2N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){2|C<3>,3|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	129.5175	0.296	2	129.5175	0.088	2	129.5175	0.088	2	127.4489	11.994	10	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])2(CCHH)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){2|C<3>,3|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(CCHH)2	132.2815	0.309	2	132.2815	0.095	2	132.0287	0.459	6	132.0287	0.459	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){2|C<3>,3|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	131.4535	1.012	2	131.4535	1.024	2	132.0287	0.459	6	132.0287	0.459	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	132.3510	0.423	2	132.3510	0.179	2	132.0287	0.459	6	132.0287	0.459	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5,5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SiC3)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(SiC3){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]Si)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	Si(N[5a]C[5a,6a]C[5,5a])(CC3)(CH3)2	123.8450	0.000	2	123.8450	0.000	2	123.8450	0.000	2	127.6008	11.069	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])(CC3)(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	Si(N[5a]C[5a,6a]C[5a])(CC3)(CH3)2	129.5060	0.000	1	129.5060	0.000	1	129.4787	4.341	4	127.6008	11.069	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])(CCCH)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	Si(N[5a]C[5a,6a]C[5a])(CCCH)3	129.0100	0.000	1	129.0100	0.000	1	129.4787	4.341	4	127.6008	11.069	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|C<5>,3|H<1>}	Si(N[5a]C[5a,6a]C[5a])(CH3)3	127.1790	0.000	1	127.1790	0.000	1	129.4787	4.341	4	127.6008	11.069	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	Si(N[5a]C[5a,6a]C[5a])(CH3)3	132.2200	0.000	1	132.2200	0.000	1	129.4787	4.341	4	127.6008	11.069	6	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]2N[5a])(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	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>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	130.0210	3.799	2	130.0210	14.429	2	130.0210	14.429	2	130.1146	7.532	5	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	Si	3:4:3:	3:3:3:	3:3:3:3:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]N[5a]2)(C[5a]O[5a]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H)	Si(N[5a]C[5a,6a]C[5a])3(C[6a]C[6a]2)	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>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]C[5a]Si)(C[6a]C[6a]H){1|C<3>,1|O<1>,2|H<1>}	Si(N[5a]C[5a,6a]C[5a])3(C[6a]C[6a]2)	130.1770	2.799	3	130.1770	7.835	3	130.1770	7.835	3	130.1146	7.532	5	127.3169	9.294	54	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:2:4:	3:2:1:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3)	C[5a](N[5a]N[5a]Si)(N[5a]N[5a])(H)	Si(N[5a]C[5a]N[5a])(CH3)3	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3)	C[5a](N[5a]N[5a]Si)(N[5a]N[5a])(H)	Si(N[5a]C[5a]N[5a])(CH3)3	132.3260	0.000	1	132.3260	0.000	1	132.3260	0.000	1	132.3260	0.000	1	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:3:3:3:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SiN[5a]3)	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3)	Si(N[5a]C[5a]N[5a])4	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SiN[5a]3){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3){1|C<4>}	Si(N[5a]C[5a]N[5a])4	130.5149	1.143	16	130.5149	1.307	16	130.5149	1.307	16	130.5149	1.307	16	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SiC3)	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3)	Si(N[5a]C[5a]N[5a])(CH3)3	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(SiC3){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3){1|C<4>}	Si(N[5a]C[5a]N[5a])(CH3)3	133.9510	0.000	1	133.9510	0.000	1	133.9510	0.000	1	134.5100	0.368	3	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	C[5a]-3:N[5a]-2:Si-4:	N[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]Si)(N[5a]C[5a])(SiC3)	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3)	Si(N[5a]C[5a]N[5a])(CH3)3	N[5a](C[5a]C[5a]Si)(N[5a]C[5a])(SiC3){1|N<2>,1|N<3>}	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3){1|N<3>}	Si(N[5a]C[5a]N[5a])(CH3)3	134.7895	0.517	2	134.7895	0.267	2	134.7895	0.267	2	134.5100	0.368	3	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiN[5a]CC){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	120.3235	0.241	2	120.3235	0.058	2	120.3235	0.058	2	120.3235	0.058	2	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:2:1:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	Si(N[5a]C[5a,6a]C[5a])(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(SiC3){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	Si(N[5a]C[5a,6a]C[5a])(CH3)3	120.3200	0.000	1	120.3200	0.000	1	120.3200	0.000	1	120.3200	0.000	1	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:1:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:Cl-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2Cl)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	Si(N[5a]C[5a,6a]C[5a])3(Cl)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2Cl){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	Si(N[5a]C[5a,6a]C[5a])3(Cl)	127.7623	0.788	3	127.7623	0.620	3	127.7623	0.620	3	127.7623	0.620	3	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:3:	C[5a,6]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]3)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]3){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	121.3430	0.734	2	121.3430	0.539	2	121.3430	0.539	2	126.7586	7.158	16	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	Si(N[5a]C[5a,6a]C[5a])2(N[5a]C[5a,6]C[5a])2	125.2365	0.049	2	125.2365	0.002	2	127.5322	3.061	14	126.7586	7.158	16	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	Si(N[5a]C[5a,6a]C[5a])4	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]3){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	Si(N[5a]C[5a,6a]C[5a])4	127.9148	1.581	12	127.9148	2.499	12	127.5322	3.061	14	126.7586	7.158	16	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:4:	C[5a,6]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]2C){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	120.3825	0.988	2	120.3825	0.976	2	120.3825	0.976	2	126.2482	14.125	8	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	Si(N[5a]C[5a,6a]C[5a])3(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	Si(N[5a]C[5a,6a]C[5a])3(CH3)	128.2035	1.109	6	128.2035	1.229	6	128.2035	1.229	6	126.2482	14.125	8	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:4:4:	C[5a,6]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]CC)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	Si(N[5a]C[5a,6]C[5a])2(CH3)2	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(SiN[5a]CC){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	Si(N[5a]C[5a,6]C[5a])2(CH3)2	120.5375	0.510	2	120.5375	0.260	2	120.5375	0.260	2	125.1217	12.706	6	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]CC)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]CC){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	127.4137	0.275	4	127.4137	0.076	4	127.4137	0.076	4	125.1217	12.706	6	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a](C[5a]C[3x3,4,3x5,14x6]C[5a,6a])(N[5a]C[5a,6a]Si)(H)	Si(N[5a]C[5a,6a]C[5a])(CH3)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<5>,1|H<1>,2|C<3>}	C[5a](C[5a]C[3x3,4,3x5,14x6]C[5a,6a])(N[5a]C[5a,6a]Si)(H){2|C<3>,4|B<6>}	Si(N[5a]C[5a,6a]C[5a])(CH3)3	126.8690	0.000	1	126.8690	0.000	1	125.6315	3.063	2	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]Si)(H)	Si(N[5a]C[5a,6a]C[5a])(CCCH)3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]Si)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	Si(N[5a]C[5a,6a]C[5a])(CCCH)3	124.3940	0.000	1	124.3940	0.000	1	125.6315	3.063	2	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]C)(H)	Si(N[5a]C[5a,6a]C[5a])(CC3)(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SiC3){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]C)(H){2|C<3>}	Si(N[5a]C[5a,6a]C[5a])(CC3)(CH3)2	123.8080	0.000	1	123.8080	0.000	1	123.8080	0.000	1	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H)	Si(N[5a]C[5a]2)(CCCH)3	N[5a](C[5a]C[5a]H)2(SiC3){2|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H){1|Fe<10>,1|H<1>,3|C<4>}	Si(N[5a]C[5a]2)(CCCH)3	125.9695	0.866	2	125.9695	0.750	2	126.4730	1.136	3	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Si)(H)	Si(N[5a]C[5a]2)(CCCH)3	N[5a](C[5a]C[5a]H)2(SiC3){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Si)(H){2|C<3>,2|H<1>}	Si(N[5a]C[5a]2)(CCCH)3	127.4800	0.000	1	127.4800	0.000	1	126.4730	1.136	3	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	Si(N[5a]C[5a]2)(CCCH)3	N[5a](C[5a]C[5a]H)2(SiC3){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	Si(N[5a]C[5a]2)(CCCH)3	125.8650	0.000	1	126.5045	0.818	2	126.2498	0.391	5	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	Si(N[5a]C[5a]2)(CCCH)3	N[5a](C[5a]C[5a]H)2(SiC3){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	Si(N[5a]C[5a]2)(CCCH)3	127.1440	0.000	1	126.5045	0.818	2	126.2498	0.391	5	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H)	Si(N[5a]C[5a]2)(CCCH)3	N[5a](C[5a]C[5a]H)2(SiC3){2|I<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H){1|H<1>,1|I<1>}	Si(N[5a]C[5a]2)(CCCH)3	126.2150	0.648	2	126.2150	0.420	2	126.2498	0.391	5	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:4:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC3)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H)	Si(N[5a]C[5a]2)(CCCH)3	N[5a](C[5a]C[5a]H)2(SiC3){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H){2|H<1>}	Si(N[5a]C[5a]2)(CCCH)3	125.8100	0.000	1	125.8100	0.000	1	126.2498	0.391	5	125.9763	1.295	11	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	4:3:4:4:	C[5a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]H)2(SiC[5]CC)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	Si(C[5]C[5]2Yb)(N[5a]C[5a]2)(CH3)2	N[5a](C[5a]C[5a]H)2(SiC[5]CC){2|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){2|H<1>}	Si(C[5]C[5]2Yb)(N[5a]C[5a]2)(CH3)2	127.0620	0.093	2	127.0620	0.009	2	127.0620	0.009	2	127.0620	0.009	2	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:3:3:3:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiC[6a]2N[5a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiC[6a]2N[5a]){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	123.8495	0.736	2	123.8495	0.542	2	123.8495	0.542	2	123.8495	0.542	2	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	Si(N[5a]C[5a,6a]C[5a])2(CCHH)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	Si(N[5a]C[5a,6a]C[5a])2(CCHH)2	121.4130	0.130	2	121.4130	0.017	2	121.4423	0.251	4	121.4423	0.251	4	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:3:	3:3:4:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(SiN[5a]CC){2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	Si(N[5a]C[5a,6a]C[5a])2(CH3)2	121.4715	0.856	2	121.4715	0.733	2	121.4423	0.251	4	121.4423	0.251	4	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:4:2:	3:3:4:	3:4:3:3:	C[5a]-3:Si-4:N[5a]-2:	N[5a]-3:C[5a]-3:C-4:	N[5a]-3:Si-4:C[6a]-3:C[6a]-3:	N[5a](C[5a]C[5a]C)(SiC[6a]2Si)(N[5a]C[5a])	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3)	Si(N[5a]C[5a]N[5a])(SiC[6a]2N[5a])(C[6a]C[6a]2)2	N[5a](C[5a]C[5a]C)(SiC[6a]2Si)(N[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3){1|C<4>}	Si(N[5a]C[5a]N[5a])(SiC[6a]2N[5a])(C[6a]C[6a]2)2	146.1050	0.000	1	146.1050	0.000	1	146.1050	0.000	1	146.1050	0.000	1	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:4:3:	3:2:1:	3:3:3:3:	C[5a,6a]-3:Si-4:C[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]2N[5a])(C[5a]O[5a]O)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	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>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	Si(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)2	122.4070	4.145	2	122.4070	17.182	2	122.4070	17.182	2	121.7786	13.259	5	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP2_SP2_SP3	N[5a]	C[5a]	Si	3:4:3:	3:2:1:	3:3:3:3:	C[5a,6a]-3:Si-4:C[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[6a]N[5a]2)(C[5a]O[5a]O)	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O)	Si(N[5a]C[5a,6a]C[5a])3(C[6a]C[6a]2)	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>}	C[5a](N[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(O){2|C<3>}	Si(N[5a]C[5a,6a]C[5a])3(C[6a]C[6a]2)	121.3597	4.156	3	121.3597	17.268	3	121.3597	17.268	3	121.7786	13.259	5	126.9819	19.654	81	127.4782	16.839	143
813	727	880	0:SP3_SP2_SP3	N[5a]	C[5a,6a]	Si	3:3:4:	3:3:2:	3:3:3:4:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a])	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]Si)(N[6a]C[6a]){1|C<3>,4|H<1>}	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	125.4860	0.000	1	125.4860	0.000	1	125.4860	0.000	1	125.4860	0.000	1	125.4860	0.000	1	124.4535	2.132	2
813	727	880	0:SP3_SP2_SP3	N[5a]	C[5a]	Si	3:3:4:	3:3:1:	3:3:3:4:	C[5a,6a]-3:C[5a]-3:Si-4:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(SiN[5a]2C){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	Si(N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6]C[5a])2(CH3)	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	123.4210	0.000	1	124.4535	2.132	2
813	727	885	5:SP2_SP-NON_SP2	N[5,5a,6]	C[5,5a]	Ga[5,3x6]	4:3:3:	3:3:3:	3:3:3:3:	Ga[5,3x6]-4:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]C[6])	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,8|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]C[6]){2|H<1>,2|N<3>,5|C<3>}	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2{11|C<3>}	116.1160	0.000	1	116.1160	0.000	1	116.1960	0.013	2	116.1960	0.013	2	116.1960	0.013	2	116.1960	0.013	2
813	727	885	5:SP2_SP-NON_SP2	N[5,5a,6]	C[5,5a]	Ga[5,3x6]	4:3:3:	3:3:3:	3:3:3:3:	Ga[5,3x6]-4:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,8|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|N<3>,5|C<3>}	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2{11|C<3>}	116.2760	0.000	1	116.2760	0.000	1	116.1960	0.013	2	116.1960	0.013	2	116.1960	0.013	2	116.1960	0.013	2
813	727	885	6:SP2_SP-NON_SP2	N[5,5a,6]	C[5a,6]	Ga[5,3x6]	4:3:3:	3:3:3:	3:3:3:3:	Ga[5,3x6]-4:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C[6])	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,8|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]C[6]){1|H<1>,3|N<3>,6|C<3>}	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2{11|C<3>}	132.4550	0.000	1	132.4550	0.000	1	132.7120	0.132	2	132.7120	0.132	2	132.7120	0.132	2	127.7608	17.381	6
813	727	885	6:SP2_SP-NON_SP2	N[5,5a,6]	C[5a,6]	Ga[5,3x6]	4:3:3:	3:3:3:	3:3:3:3:	Ga[5,3x6]-4:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2	N[5,5a,6](Ga[5,3x6]N[5,5a,6]N[5a,6,6]2)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){1|H<1>,8|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){3|N<3>,5|C<3>}	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2{11|C<3>}	132.9690	0.000	1	132.9690	0.000	1	132.7120	0.132	2	132.7120	0.132	2	132.7120	0.132	2	127.7608	17.381	6
813	727	885	6:SP2_SP-NON_SP2	N[5a,6,6]	C[5a,6]	Ga[5,3x6]	4:3:3:	3:3:3:	3:3:3:3:	Ga[5,3x6]-4:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6])(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2	N[5a,6,6](Ga[5,3x6]N[5,5a,6]2N[5a,6,6])(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,4|C<3>}	Ga[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2{11|C<3>}	125.2853	2.100	4	125.2853	4.411	4	125.2853	4.411	4	125.2853	4.411	4	125.2853	4.411	4	127.7608	17.381	6
813	727	891	5:SP2_SP2_SP2	N[5,6a]	C[5,6a,6a]	S[5]	3:4:2:	3:3:3:	3:2:	C[5,6a,6a]-3:B[6a]-4:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:N[5,6a]-3:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(B[6a]C[6a,6a]C[6a]2)(S[5]N[5])	C[5,6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(N[5,6a]B[6a]S[5])	S[5](N[5,6a]C[5,6a,6a]B[6a])(N[5]C[5,6a])	N[5,6a](C[5,6a,6a]C[6a,6a]C[5,6a])(B[6a]C[6a,6a]C[6a]2)(S[5]N[5]){8|C<3>}	C[5,6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]N[5])(N[5,6a]B[6a]S[5]){2|H<1>,5|C<3>}	S[5](N[5,6a]C[5,6a,6a]B[6a])(N[5]C[5,6a]){5|C<3>}	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	110.7021	1.011	9
813	727	891	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(S[5]C[5])	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5])	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]C)(S[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|C<4>,2|C<3>}	111.4195	0.194	2	111.4195	0.038	2	111.2154	0.134	5	111.2154	0.134	5	110.9969	0.261	8	110.7021	1.011	9
813	727	891	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:2:	3:3:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:N[5]-2:	N[5,6a]-3:C[5]-3:	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5])	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5])	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N)	N[5,6a](C[5,6a]C[6a]N[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(N[5]C[5]){1|C<3>,1|N<2>,2|H<1>}	S[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]N){1|H<1>,2|C<3>}	111.0793	0.424	3	111.0793	0.180	3	111.2154	0.134	5	111.2154	0.134	5	110.9969	0.261	8	110.7021	1.011	9
813	727	891	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[5]-3:C[6a]-3:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](N[5,6a]C[6a]S[5])(C[5]C[6a]N[5])(C[6a]C[6a]H)	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5])	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[5,6a](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>}	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]){1|H<1>,3|C<3>}	110.3530	0.000	1	110.3530	0.000	1	110.3530	0.000	1	110.6327	0.329	3	110.9969	0.261	8	110.7021	1.011	9
813	727	891	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N)	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5])	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[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N){1|C<3>,2|H<1>}	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]){1|H<1>,1|N<2>,2|C<3>}	110.2530	0.000	1	110.7725	0.540	2	110.7725	0.540	2	110.6327	0.329	3	110.9969	0.261	8	110.7021	1.011	9
813	727	891	5:SP2_SP2_SP2	N[5,6a]	C[5,6a]	S[5]	3:3:2:	3:3:3:	3:2:	C[5,6a]-3:C[6a]-3:S[5]-2:	N[5,6a]-3:C[6a]-3:C[5]-3:	N[5,6a]-3:N[5]-2:	N[5,6a](C[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]N[5])	C[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N)	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5])	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[5,6a](N[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]N[5]N){1|C<3>,2|H<1>}	S[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	111.2920	0.000	1	110.7725	0.540	2	110.7725	0.540	2	110.6327	0.329	3	110.9969	0.261	8	110.7021	1.011	9
813	727	893	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	O	3:2:2:	3:3:2:	3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(OC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]O)(N[6a]C[6a])	O(N[5a]C[5a,6a]N[5a])(C[6a]N[6a]2)	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(OC[6a]){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]O)(N[6a]C[6a]){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(C[6a]N[6a]2)	127.6395	0.436	2	127.6395	0.190	2	127.6395	0.190	2	127.6395	0.190	2	127.2218	0.376	6	127.2218	0.376	6
813	727	893	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(CC[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(CC[5]O)	127.4770	0.000	1	127.4770	0.000	1	127.2443	0.262	3	127.0130	0.389	4	127.2218	0.376	6	127.2218	0.376	6
813	727	893	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(CC[6]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(CC[6]O)	126.6570	0.000	1	126.6570	0.000	1	127.2443	0.262	3	127.0130	0.389	4	127.2218	0.376	6	127.2218	0.376	6
813	727	893	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(CC[6a]O)	127.5990	0.000	1	127.5990	0.000	1	127.2443	0.262	3	127.0130	0.389	4	127.2218	0.376	6	127.2218	0.376	6
813	727	893	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(C[6a]N[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC[6a]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(C[6a]N[6a]2)	126.3190	0.000	1	126.3190	0.000	1	126.3190	0.000	1	127.0130	0.389	4	127.2218	0.376	6	127.2218	0.376	6
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,5a]	O	3:3:2:	3:3:2:	3:4:	C[5a,5a]-3:C[5a,6a]-3:O-2:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:C-4:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a])	O(N[5a]C[5a,5a]C[5a,6a])(CH3)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC){1|H<1>,1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]O)(S[5a]N[5a]){1|H<1>,2|C<3>}	O(N[5a]C[5a,5a]C[5a,6a])(CH3)	125.3620	0.000	1	125.3620	0.000	1	125.3620	0.000	1	125.3620	0.000	1	125.3620	0.000	1	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6]	O	3:3:2:	3:3:4:	3:1:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC)	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH){3|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC){2|C<3>,2|C<4>,3|H<1>}	O(N[5a]C[5a,6a]C[5a,6])(H)	125.0800	0.000	1	124.6645	0.345	2	124.8732	0.227	4	124.8732	0.227	4	124.8732	0.227	4	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6]	O	3:3:2:	3:3:4:	3:1:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC)	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH){3|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[3x6]CC){2|C<4>,2|H<1>,3|C<3>}	O(N[5a]C[5a,6a]C[5a,6])(H)	124.2490	0.000	1	124.6645	0.345	2	124.8732	0.227	4	124.8732	0.227	4	124.8732	0.227	4	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6]	O	3:3:2:	3:3:4:	3:1:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[6]HH)	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(N[5a]C[5a,6a]C[5a,6])(H)	125.0820	0.403	2	125.0820	0.162	2	124.8732	0.227	4	124.8732	0.227	4	124.8732	0.227	4	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:2:2:	3:3:2:	3:1:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(OH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]O)(N[6a]C[6a])	O(N[5a]C[5a,6a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(OH){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]N[5a]O)(N[6a]C[6a]){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(H)	127.9350	0.523	2	127.9350	0.274	2	127.9350	0.274	2	127.9350	0.274	2	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(H)	126.9220	0.000	1	126.9220	0.000	1	126.9220	0.000	1	126.9220	0.000	1	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(CC[6a]C[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(CC[6a]C[5]H)	124.5720	0.000	1	124.5720	0.000	1	126.7155	1.577	6	126.5326	1.548	7	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(CC[6a]HH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(CC[6a]HH)	127.0657	0.248	3	127.0657	0.061	3	126.7155	1.577	6	126.5326	1.548	7	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(CHHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(CHHO)	127.2620	1.484	2	127.2620	2.201	2	126.7155	1.577	6	126.5326	1.548	7	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[4]-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC[4])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O)	O(N[5a]C[5a,6a]N[5a])(C[4]C[4]2C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(OC[4]){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]O){1|C<3>,2|H<1>}	O(N[5a]C[5a,6a]N[5a])(C[4]C[4]2C)	125.4350	0.000	1	125.4350	0.000	1	125.4350	0.000	1	126.5326	1.548	7	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]O)	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(OH){3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]O){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(N[5a]C[5a,6a]C[5a,6])(H)	123.8295	0.182	2	123.8295	0.033	2	123.8295	0.033	2	123.4877	0.579	6	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a,6]-3:O-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]O)(C[6a]C[6a]H)	O(N[5a]C[5a,6a]C[5a,6])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(OH){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(N[5a]C[5a,6a]C[5a,6])(H)	123.3055	0.098	2	123.3055	0.010	2	123.3055	0.010	2	123.4877	0.579	6	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O)	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O){2|H<1>,3|C<3>}	O(N[5a]C[5a,6a]C[5a])(H)	122.2100	0.000	1	122.2100	0.000	1	123.3280	2.500	2	123.4877	0.579	6	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O)	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O){2|C<3>,3|H<1>}	O(N[5a]C[5a,6a]C[5a])(H)	124.4460	0.000	1	124.4460	0.000	1	123.3280	2.500	2	123.4877	0.579	6	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,5a]-3:C[5a,6a]-3:O-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]O)(C[6a]C[6a]H)	O(N[5a]C[5a,5a]C[5a,6a])(CH3)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(OC){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,1|S<2>,2|C<3>}	O(N[5a]C[5a,5a]C[5a,6a])(CH3)	125.7070	0.000	1	125.7070	0.000	1	125.7070	0.000	1	124.3320	1.537	3	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O)	O(N[5a]C[5a,6a]C[5a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]O){1|C<2>,1|C<3>,1|H<1>,2|C<4>}	O(N[5a]C[5a,6a]C[5a])(CH3)	123.9900	0.000	1	123.9900	0.000	1	123.6445	0.239	2	124.3320	1.537	3	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	O	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]O)	O(N[5a]C[5a,6a]C[5a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]O){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	O(N[5a]C[5a,6a]C[5a])(CH3)	123.2990	0.000	1	123.2990	0.000	1	123.6445	0.239	2	124.3320	1.537	3	125.3917	3.613	19	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:2:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:H-1:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OH)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OH)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	O(N[5a]C[5a]N[5a])(H)	127.6040	0.000	1	127.6040	0.000	1	127.6040	0.000	1	127.6040	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:2:2:	3:4:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:C-4:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OC)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	O(N[5a]C[5a]N[5a])(CCHH)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OC)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	O(N[5a]C[5a]N[5a])(CCHH)	127.3455	0.932	4	127.3455	0.869	4	127.2989	0.630	13	127.2989	0.630	13	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:2:2:	3:4:	C[5a]-3:N[5a]-2:O-2:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:C-4:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OC)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	O(N[5a]C[5a]N[5a])(CH3)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(OC)	C[5a](N[5a]N[5a]O)(N[5a]N[5a])(NN)	O(N[5a]C[5a]N[5a])(CH3)	127.2782	0.786	9	127.2782	0.617	9	127.2989	0.630	13	127.2989	0.630	13	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	O(N[5a]C[5a]N[5a])(H)	129.4390	0.000	1	128.4790	1.843	2	128.0700	0.745	17	128.0700	0.745	17	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	O(N[5a]C[5a]N[5a])(H)	127.5190	0.000	1	128.4790	1.843	2	128.0700	0.745	17	128.0700	0.745	17	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<1>,2|N<2>}	O(N[5a]C[5a]N[5a])(H)	128.1579	0.999	8	128.0155	0.692	15	128.0700	0.745	17	128.0700	0.745	17	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|O<2>,2|N<2>}	O(N[5a]C[5a]N[5a])(H)	128.0107	0.512	6	128.0155	0.692	15	128.0700	0.745	17	128.0700	0.745	17	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:2:	3:1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a])	O(N[5a]C[5a]N[5a])(H)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(OH){2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]O)(N[5a]N[5a]){1|C<3>,1|O<2>}	O(N[5a]C[5a]N[5a])(H)	126.9050	0.000	1	128.0155	0.692	15	128.0700	0.745	17	128.0700	0.745	17	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(N[5a]O[5a])(OC)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(N[5a]C[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]O[5a])(OC){1|O<1>}	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	O(N[5a]C[5a]N[5a])(CH3)	123.5050	0.000	1	123.5050	0.000	1	123.5050	0.000	1	123.5050	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:2:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	O(N[5a]C[5a]N[5a])(CH3)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(OC){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	O(N[5a]C[5a]N[5a])(CH3)	125.9770	0.000	1	125.9770	0.000	1	125.9770	0.000	1	125.9770	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:2:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(H)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(H){2|H<1>}	O(N[5a]C[5a]2)(H)	124.2105	0.317	2	124.2105	0.101	2	124.2105	0.101	2	124.2105	0.101	2	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO)	O(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO){2|H<1>}	O(N[5a]C[5a]2)(CH3)	127.5850	0.000	1	127.5850	0.000	1	127.5850	0.000	1	127.5850	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:2:4:	3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH)	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	O(N[5a]C[5a]2)(H)	125.8520	0.000	1	125.8520	0.000	1	125.8520	0.000	1	125.8520	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H)	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(OH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H){2|C<3>}	O(N[5a]C[5a,6a]C[5a])(H)	124.0410	0.000	1	124.0410	0.000	1	124.0410	0.000	1	124.0089	1.898	8	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:	N[5a](C[5a]C[5a,6a]O)2(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]O)(O)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a,6a]O)2(OH){2|C<3>}	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>}	O(N[5a]C[5a]2)(H)	122.3965	0.849	2	122.3965	0.721	2	122.3965	0.721	2	124.0089	1.898	8	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H){1|C<4>,1|P<4>}	O(N[5a]C[5a]2)(H)	124.4370	0.000	1	124.4370	0.000	1	124.7385	1.720	4	124.0089	1.898	8	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H){1|C<3>,1|H<1>}	O(N[5a]C[5a]2)(H)	123.1750	0.000	1	123.1750	0.000	1	124.7385	1.720	4	124.0089	1.898	8	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(OH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|H<1>}	O(N[5a]C[5a]2)(H)	125.6710	0.940	2	125.6710	0.884	2	124.7385	1.720	4	124.0089	1.898	8	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:1:	C[5a]-3:C[5a]-3:O-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:H-1:	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)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(OH){1|H<1>}	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O){1|C<4>}	O(N[5a]C[5a]2)(H)	124.2830	0.000	1	124.2830	0.000	1	124.2830	0.000	1	124.0089	1.898	8	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]O)(H)	O(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]O)(H){2|C<3>}	O(N[5a]C[5a]2)(CH3)	122.8990	0.000	1	122.8990	0.000	1	122.9280	0.002	2	122.9280	0.002	2	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	O(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|C<3>}	O(N[5a]C[5a]2)(CH3)	122.9570	0.000	1	122.9570	0.000	1	122.9280	0.002	2	122.9280	0.002	2	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:1:	4:3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:H-1:	C[6]-4:N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC[6])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H)	O(C[6]C[6a]C[6]O[6])(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC[6]){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H){3|C<3>}	O(C[6]C[6a]C[6]O[6])(N[5a]C[5a]2)	124.8940	0.000	1	124.8940	0.000	1	124.8940	0.000	1	124.8940	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:2:	4:3:	C[5a]-3:C[5a]-3:O-2:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6]-4:N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC[6])	C[5a](C[6a]C[6a]2)(N[5a]C[5a]O)(N[5a]C[5a])	O(C[6]C[6a]C[6]O[6])(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC[6]){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]O)(N[5a]C[5a]){3|C<3>,3|H<1>}	O(C[6]C[6a]C[6]O[6])(N[5a]C[5a]2)	125.4670	0.000	1	125.4670	0.000	1	125.4670	0.000	1	125.4670	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(C[6a]C[6a]2)	O(N[5a]C[5a,6a]C[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(OH){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(N[5a]C[5a,6a]C[5a])(H)	125.3850	0.000	1	125.3850	0.000	1	125.3850	0.000	1	124.5553	2.607	4	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]O)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]O){1|C<4>,2|C<3>,3|H<1>}	O(N[5a]C[5a]2)(H)	124.8550	0.000	1	124.8550	0.000	1	124.8550	0.000	1	124.5553	2.607	4	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)2(OH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)2(OH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO){2|C<3>}	O(N[5a]C[5a]2)(H)	125.7800	0.000	1	125.7800	0.000	1	123.9905	6.405	2	124.5553	2.607	4	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)2(OH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)2(OH){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	O(N[5a]C[5a]2)(H)	122.2010	0.000	1	122.2010	0.000	1	123.9905	6.405	2	124.5553	2.607	4	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]O)	O(N[5a]C[5a]2)(CH3)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]O){2|C<3>,4|H<1>}	O(N[5a]C[5a]2)(CH3)	124.1640	0.000	1	124.1640	0.000	1	124.1640	0.000	1	124.1640	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:4:	3:1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:H-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]O)(CH3)	O(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(OH){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]O)(CH3){1|C<4>,1|H<1>}	O(N[5a]C[5a]2)(H)	123.5360	0.000	1	123.5360	0.000	1	123.5360	0.000	1	123.5360	0.000	1	126.1873	4.144	57	125.9256	3.898	81
813	727	893	0:SP2_SP2_SP3	N[5a]	C[5a]	O	3:3:2:	3:3:4:	3:4:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3)	O(N[5a]C[5a,6a]C[5a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(OC){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3){2|C<3>}	O(N[5a]C[5a,6a]C[5a])(CH3)	123.7235	0.776	2	123.7235	0.602	2	123.7235	0.602	2	123.7235	0.602	2	126.1873	4.144	57	125.9256	3.898	81
813	727	894	5:SP2_SP2_SPD6	N[5,5a,6]	C[5,5a]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:1:1:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|F<1>,2|H<1>,2|N<3>,3|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	117.2985	0.057	2	117.2985	0.003	2	117.2985	0.003	2	117.2985	0.003	2	117.2034	0.078	9	117.2034	0.078	9
813	727	894	5:SP2_SP2_SPD6	N[5,5a,6]	C[5,5a]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	C[5,5a]-3:N[5,5a,6]-3:C[5a,6a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	C[5,5a](C[5,5a]N[5,5a,6]C[5a,6a])(N[5,5a,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	C[5,5a](C[5,5a]N[5,5a,6]C[5a,6a])(N[5,5a,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a]){1|H<1>,1|N<2>,2|N<3>,2|O<2>,5|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	117.0555	0.142	2	117.0555	0.020	2	117.0555	0.020	2	117.1763	0.099	7	117.2034	0.078	9	117.2034	0.078	9
813	727	894	5:SP2_SP2_SPD6	N[5,5a,6]	C[5,5a]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	116.9910	0.335	2	116.9910	0.112	2	117.2246	0.133	5	117.1763	0.099	7	117.2034	0.078	9	117.2034	0.078	9
813	727	894	5:SP2_SP2_SPD6	N[5,5a,6]	C[5,5a]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	117.5790	0.051	2	117.5790	0.003	2	117.2246	0.133	5	117.1763	0.099	7	117.2034	0.078	9	117.2034	0.078	9
813	727	894	5:SP2_SP2_SPD6	N[5,5a,6]	C[5,5a]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	116.9830	0.000	1	116.9830	0.000	1	117.2246	0.133	5	117.1763	0.099	7	117.2034	0.078	9	117.2034	0.078	9
813	727	894	6:SP2_SP2_SPD6	N[5,5a,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:2:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[5a,6a]-3:N[6]-2:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5a,6a]C[5,5a])(C[5a,6]C[5a,6a]N[6]){8|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	132.1300	0.065	2	132.1300	0.004	2	132.1300	0.004	2	132.1300	0.004	2	133.7044	0.973	9	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5,5a,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:1:1:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2FF)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	134.7385	0.019	2	134.7385	0.000	2	134.7385	0.000	2	134.7385	0.000	2	133.7044	0.973	9	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5,5a,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	133.8585	0.291	2	133.8585	0.084	2	133.9206	0.113	5	133.9206	0.113	5	133.7044	0.973	9	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5,5a,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	133.7905	0.424	2	133.7905	0.179	2	133.9206	0.113	5	133.9206	0.113	5	133.7044	0.973	9	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5,5a,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5,5a,6](P[5,3x6]N[5,5a,6]N[5a,6,6]2OO)(C[5,5a]C[5,5a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,7|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	134.3050	0.000	1	134.3050	0.000	1	133.9206	0.113	5	133.9206	0.113	5	133.7044	0.973	9	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:2:	3:3:3:3:2:2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{3|N<2>,8|C<3>}	125.8118	0.548	4	125.8118	0.300	4	125.8118	0.300	4	125.8118	0.300	4	126.4798	0.523	18	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:1:1:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:F-1:F-1:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]FF)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(F)2{11|C<3>}	126.9913	0.700	4	126.9913	0.490	4	126.9913	0.490	4	126.9913	0.490	4	126.4798	0.523	18	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OC[6a])2{11|C<3>}	126.5560	0.208	4	126.5560	0.043	4	126.5425	0.406	10	126.5425	0.406	10	126.4798	0.523	18	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OH)2{11|C<3>}	126.5590	0.908	4	126.5590	0.824	4	126.5425	0.406	10	126.5425	0.406	10	126.4798	0.523	18	128.8880	12.687	27
813	727	894	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[5,3x6]	6:3:3:	3:3:3:	3:3:3:3:2:2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5,5a,6]-3:N[5,5a,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:O-2:O-2:	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2	N[5a,6,6](P[5,3x6]N[5,5a,6]2N[5a,6,6]OO)(C[5a,6]C[5a]C[6])2{2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	P[5,3x6](N[5,5a,6]C[5,5a]C[5a,6])2(N[5a,6,6]C[5a,6]2)2(OSi)2{11|C<3>}	126.4825	1.022	2	126.4825	1.044	2	126.5425	0.406	10	126.5425	0.406	10	126.4798	0.523	18	128.8880	12.687	27
813	727	899	0:SP2_SP-NON_SP2	N[5a]	C[5a]	C	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:C-1:	C[5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])2(C)	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(N[5a]C[5a]C)	C(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])2(C){2|Fe<10>,6|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(N[5a]C[5a]C){1|Fe<10>,2|H<1>,6|C<4>}	C(N[5a]C[5a]2)	125.0805	2.630	2	125.0805	6.915	2	125.0805	6.915	2	125.0805	6.915	2	125.0805	6.915	2	125.0805	6.915	2
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a,6a]	N[6]	3:4:2:	3:3:3:	3:3:	C[5a,6a]-3:B[5a,6]-4:N[6]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a,6]-3:	C[5a,6]-3:N[5a,6]-3:	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a,6]O[5a]N[6]F)(N[6]C[5a,6])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]N[6])	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(B[5a,6]O[5a]N[6]F)(N[6]C[5a,6]){1|S<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(N[5a,6]B[5a,6]N[6]){1|F<1>,1|N<3>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6a]B[5a,6]){1|F<1>,1|O<2>,2|N<3>,4|C<3>}	124.9980	0.000	1	124.9980	0.000	1	124.9980	0.000	1	124.9980	0.000	1	124.9980	0.000	1	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:3:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N-3:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){2|N<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(NOO){1|C<3>,1|N<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N){1|N<3>,1|O<1>,3|N<2>}	131.0260	0.000	1	131.0260	0.000	1	131.0260	0.000	1	131.0260	0.000	1	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CF3)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]O)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CF3){1|C<3>,1|C<4>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]O){2|C<4>,2|H<1>,2|N<2>}	125.3470	0.000	1	125.3470	0.000	1	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|N<2>}	124.5579	0.483	9	124.5579	0.233	9	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|N<2>}	124.9730	0.000	1	124.9730	0.000	1	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|N<2>}	124.6950	0.000	1	124.6950	0.000	1	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|N<2>}	123.2950	2.638	2	123.2950	6.956	2	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>,2|N<2>}	123.8110	0.000	1	123.8110	0.000	1	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>,2|N<2>}	124.2967	0.171	3	124.7865	0.979	4	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){2|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<4>,2|C<3>,2|N<2>,2|S<2>}	126.2560	0.000	1	124.7865	0.979	4	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:C-4:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CN[5a]HH)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CN[5a]HH){1|C<3>,1|S<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|N<2>}	123.8560	0.000	1	123.8560	0.000	1	124.4719	0.888	20	124.4719	0.888	20	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[5a]-3:Br-1:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[3,6]Cl)	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6]){1|Cl<1>,2|C<4>,2|H<1>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[3,6]Cl){1|Br<1>,1|C<3>,1|H<1>,1|N<2>,2|C<4>}	125.3355	0.479	2	125.3355	0.229	2	125.3355	0.229	2	125.3355	0.229	2	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[5a]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]C[5a]O[5a])(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6]){1|C<4>,1|O<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]C[5a]O[5a])(N[5a]N[5a]){1|H<1>,1|S<2>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	125.0645	0.145	2	125.0645	0.021	2	125.0937	0.013	3	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[5a]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]S[5a])(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]S[5a])(N[5a]N[5a]){1|S<2>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	125.1520	0.000	1	125.1520	0.000	1	125.0937	0.013	3	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C){1|C<3>,1|S<2>,3|N<2>}	125.0760	0.239	2	125.0760	0.057	2	125.1626	0.444	12	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,1|S<2>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	124.2350	0.000	1	125.1799	0.534	10	125.1626	0.444	12	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	125.4484	0.520	8	125.1799	0.534	10	125.1626	0.444	12	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6a]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){4|C<3>}	C[5a](N[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]){1|S<2>,2|H<1>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|N<2>,4|C<3>}	123.9770	0.000	1	125.1799	0.534	10	125.1626	0.444	12	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-3:N-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H)	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>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H){1|N<3>,3|N<2>}	128.4060	0.000	1	128.4060	0.000	1	128.2760	0.034	2	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	0:SP2_SP2_SP2	N[5a,6]	C[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-3:N-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN)	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N)	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>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N){1|N<3>,3|N<2>}	128.1460	0.000	1	128.1460	0.000	1	128.2760	0.034	2	125.5167	1.388	17	125.1230	2.189	40	125.1200	2.134	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:2:2:	3:2:2:	3:3:	C[5a,6]-3:N[6]-2:N[5a]-2:	N[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6]-3:N[5a,6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a])	C[5a,6](N[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a])	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6]N[5a])	N[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a]){2|C<3>}	C[5a,6](N[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a]){1|C<3>,1|N<3>}	N[6](C[5a,6]C[5a,6a]C[5a,6])(N[5a,6]C[5a,6]N[5a]){1|N<3>,2|C<3>,3|N<2>}	127.0800	0.000	1	127.0800	0.000	1	127.0800	0.000	1	127.0800	0.000	1	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H)	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>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6]){1|C<3>,1|H<1>,1|N<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]H){1|N<3>,3|N<2>}	123.6490	0.000	1	123.6490	0.000	1	124.0770	0.475	3	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N)	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>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6]){1|C<3>,1|H<1>,1|N<2>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N){1|N<3>,3|N<2>}	123.7100	0.000	1	124.2910	0.675	2	124.0770	0.475	3	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:N[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N)	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){2|N<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6]){1|C<3>,1|N<3>,1|O<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]N[6]N){1|N<3>,1|O<1>,3|N<2>}	124.8720	0.000	1	124.2910	0.675	2	124.0770	0.475	3	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	129.1850	0.000	1	128.9703	0.128	3	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[5a]N[5a])(N[6]C[6]){1|C<4>,1|O<2>,2|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	128.8630	0.433	2	128.9703	0.128	3	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C)	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|N<2>,2|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]C){1|C<3>,1|S<2>,3|N<2>}	129.5990	0.467	2	129.5990	0.218	2	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){1|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){2|C<3>,2|H<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|H<1>,2|N<2>,3|C<3>}	128.0599	0.329	9	128.1129	0.124	10	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]C[6a]N[5a])(N[6]C[6]){4|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|S<2>,2|N<2>,4|C<3>}	128.5900	0.000	1	128.1129	0.124	10	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<3>,1|C<4>,1|N<3>,1|S<2>,2|H<1>,2|N<2>}	128.7190	0.301	4	128.7226	0.068	5	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){2|C<3>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<4>,2|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]C[6]){1|C<4>,2|C<3>,2|N<2>,2|S<2>}	128.7370	0.000	1	128.7226	0.068	5	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:2:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:N[5a]-2:S[6]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6])	N[5a,6](C[5a,6]N[5a]S[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]){1|C<4>,1|S<2>,2|C<3>,2|H<1>,2|N<2>}	129.0870	0.609	14	129.0870	0.371	14	128.7667	0.422	34	128.3865	2.097	37	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	3:4:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	N[5a,6]-3:C[6]-4:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6])	C[5a,6](N[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]O)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]C)(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a,6](N[5a,6]C[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6]O){2|C<4>,2|H<1>,2|N<2>}	129.1000	0.000	1	129.1000	0.000	1	129.1000	0.000	1	129.1000	0.000	1	128.3717	1.943	41	128.3717	1.943	41
813	727	914	6:SP2_SP2_SP2	N[5a,6]	C[5a,6]	N[6]	3:3:2:	4:3:2:	3:3:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[3,6]-4:N[5a,6]-3:N[5a]-2:	N[5a,6]-3:C[6]-3:	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6])	C[5a,6](C[3,6]C[3,6]C[3]H)(N[5a,6]C[5a]N[6])(N[5a]C[5a])	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[3,6]Cl)	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6]){1|Cl<1>,2|C<4>,2|H<1>}	C[5a,6](C[3,6]C[3,6]C[3]H)(N[5a,6]C[5a]N[6])(N[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	N[6](N[5a,6]C[5a,6]C[5a])(C[6]C[3,6]Cl){1|Br<1>,1|C<3>,1|H<1>,1|N<2>,2|C<4>}	128.3790	0.040	2	128.3790	0.002	2	128.3790	0.002	2	128.3790	0.002	2	128.3717	1.943	41	128.3717	1.943	41
813	727	927	0:SP2_SP2_SP2	N[5a,6a]	C[5a]	B[6a]	3:3:3:	3:3:1:	3:3:3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(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]H){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|C<4>,2|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){1|B<3>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	126.6150	0.484	2	126.6150	0.234	2	126.6150	0.234	2	126.6150	0.234	2	127.6352	1.480	4	127.6352	1.480	4
813	727	927	0:SP2_SP2_SP2	N[5a,6a]	C[5a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	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](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(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]){2|N<3>,7|C<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]C[6a]N[5a])(C[6a]C[6a]2){1|B<3>,2|H<1>,7|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){1|B<3>,1|N<3>,2|H<1>,7|C<3>}	128.6555	0.204	2	128.6555	0.042	2	128.6555	0.042	2	128.6555	0.042	2	127.6352	1.480	4	127.6352	1.480	4
813	727	927	6:SP2_SP2_SP2	N[5,6a,6a]	C[5,6a,6a]	B[6a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a,6a]-3:C[5,6a,6a]-3:B[6a,6a]-3:	C[5,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:	C[6a,6a]-3:C[6a,6a]-3:N[5,6a,6a]-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)	C[5,6a,6a](C[5,6a,6a]N[5,6a,6a]C[6a,6a])(N[5,6a,6a]C[5,6a,6a]B[6a,6a])(C[6a,6a]C[6a,6a]C[6a])	B[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(N[5,6a,6a]C[5,6a,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){1|B<3>,7|C<3>}	C[5,6a,6a](C[5,6a,6a]N[5,6a,6a]C[6a,6a])(N[5,6a,6a]C[5,6a,6a]B[6a,6a])(C[6a,6a]C[6a,6a]C[6a]){1|B<3>,1|H<1>,6|C<3>}	B[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(N[5,6a,6a]C[5,6a,6a]2){1|N<3>,2|H<1>,7|C<3>}	125.0255	0.127	2	125.0255	0.016	2	125.0255	0.016	2	125.9808	1.249	4	125.9808	1.249	4	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5,6a,6a]	C[5,6a,6a]	B[6a,6a]	3:3:3:	3:3:3:	3:3:3:	C[5,6a,6a]-3:C[5,6a,6a]-3:B[6a,6a]-3:	N[5,6a,6a]-3:N[5,6a,6a]-3:C[6a,6a]-3:	C[6a,6a]-3:C[6a,6a]-3:N[5,6a,6a]-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)	C[5,6a,6a](N[5,6a,6a]C[5,6a,6a]B[6a,6a])2(C[6a,6a]C[6a,6a]2)	B[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(N[5,6a,6a]C[5,6a,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){1|B<3>,7|C<3>}	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>}	B[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(N[5,6a,6a]C[5,6a,6a]2){1|N<3>,2|H<1>,7|C<3>}	126.9360	0.286	2	126.9360	0.082	2	126.9360	0.082	2	125.9808	1.249	4	125.9808	1.249	4	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5,6a]	C[5,6a]	B[6a]	3:3:3:	3:3:3:	3:3:2:	C[5,6a]-3:B[6a]-3:C[5]-3:	N[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:N[5,6a]-3:O-2:	N[5,6a](C[5,6a]C[6a]C[5])(B[6a]C[6a,6a]O)(C[5]C[5]O)	C[5,6a](N[5,6a]B[6a]C[5])(C[6a]C[6a,6a]H)(C[5]C[5]C)	B[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(OH)	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[5,6a](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>}	B[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(OH){1|H<1>,1|O<1>,5|C<3>}	122.8020	0.000	1	122.8020	0.000	1	122.8020	0.000	1	122.8020	0.000	1	122.8020	0.000	1	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5a,6,6]	C[5a,6]	B[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	B[6,6,6a]-3:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6a]-3:N[5a,6,6a]-3:N[5a,6,6]-3:	N[5a,6,6](B[6,6,6a]N[5a,6,6a]2)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	B[6,6,6a](N[5a,6,6a]C[5a,6a]C[5a,6])2(N[5a,6,6]C[5a,6]2)	N[5a,6,6](B[6,6,6a]N[5a,6,6a]2)(C[5a,6]C[5a]C[6])2{2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	B[6,6,6a](N[5a,6,6a]C[5a,6a]C[5a,6])2(N[5a,6,6]C[5a,6]2){9|C<3>}	122.0575	0.286	4	122.0575	0.082	4	122.0575	0.082	4	122.0575	0.082	4	122.0575	0.082	4	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6]	B[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	B[6,6,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[6]-3:C[5a]-3:	N[5a,6,6a]-3:N[5a,6,6a]-3:N[5a,6,6]-3:	N[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[5a,6,6])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6a]B[6,6,6a]C[5a,6a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	B[6,6,6a](N[5a,6,6a]C[5a,6a]C[5a,6])2(N[5a,6,6]C[5a,6]2)	N[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[5a,6,6])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6a]B[6,6,6a]C[5a,6a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	B[6,6,6a](N[5a,6,6a]C[5a,6a]C[5a,6])2(N[5a,6,6]C[5a,6]2){9|C<3>}	122.0037	0.218	4	122.0037	0.047	4	122.0037	0.047	4	122.0037	0.047	4	122.0037	0.047	4	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5a,6,6a]	C[5a,6a]	B[6,6,6a]	3:3:3:	3:3:3:	3:3:3:	B[6,6,6a]-3:C[5a,6a]-3:C[5a,6]-3:	N[5a,6,6a]-3:C[6a]-3:C[5a]-3:	N[5a,6,6a]-3:N[5a,6,6a]-3:N[5a,6,6]-3:	N[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[5a,6,6])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6])	C[5a,6a](N[5a,6,6a]B[6,6,6a]C[5a,6])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	B[6,6,6a](N[5a,6,6a]C[5a,6a]C[5a,6])2(N[5a,6,6]C[5a,6]2)	N[5a,6,6a](B[6,6,6a]N[5a,6,6a]N[5a,6,6])(C[5a,6a]C[5a]C[6a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6a](N[5a,6,6a]B[6,6,6a]C[5a,6])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	B[6,6,6a](N[5a,6,6a]C[5a,6a]C[5a,6])2(N[5a,6,6]C[5a,6]2){9|C<3>}	122.2100	0.392	3	122.2100	0.153	3	122.2100	0.153	3	122.2100	0.153	3	122.2100	0.153	3	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	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])	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(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]){2|N<3>,7|C<3>}	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>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|H<1>,7|C<3>}	123.2945	0.203	2	123.2945	0.041	2	124.3530	1.580	4	124.3530	1.580	4	123.2642	7.112	5	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	C[5a,6a](B[6a]N[5a,6a]C[6a])(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)	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>}	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>}	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2){1|B<3>,1|C<4>,1|N<3>,3|H<1>,5|C<3>}	125.4115	0.466	2	125.4115	0.217	2	124.3530	1.580	4	124.3530	1.580	4	123.2642	7.112	5	123.1391	3.890	21
813	727	927	6:SP2_SP2_SP2	N[5a,6a]	C[5a,6a]	B[6a]	3:4:3:	3:3:3:	3:3:4:	C[5a,6a]-3:B[5a]-4:B[6a]-3:	C[5a,6]-3:N[5a,6a]-3:C[6a]-3:	N[5a,6a]-3:C[6a]-3:C-4:	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[6a]2)(B[6a]C[6a]C)	C[5a,6a](C[5a,6]N[5a,6]C[6])(N[5a,6a]B[5a]B[6a])(C[6a]C[6a]H)	B[6a](N[5a,6a]C[5a,6a]B[5a])(C[6a]C[6a]H)(CH3)	N[5a,6a](C[5a,6a]C[5a,6]C[6a])(B[5a]N[5a,6]C[6a]2)(B[6a]C[6a]C){2|H<1>,7|C<3>}	C[5a,6a](C[5a,6]N[5a,6]C[6])(N[5a,6a]B[5a]B[6a])(C[6a]C[6a]H){1|C<4>,2|H<1>,5|C<3>}	B[6a](N[5a,6a]C[5a,6a]B[5a])(C[6a]C[6a]H)(CH3){1|H<1>,1|N<3>,4|C<3>}	118.9090	0.000	1	118.9090	0.000	1	118.9090	0.000	1	118.9090	0.000	1	123.2642	7.112	5	123.1391	3.890	21
813	727	928	0:SP2_SP2_SPD6	N[5,5a]	C[5a]	Si[3x5]	6:3:3:	3:3:1:	3:3:3:3:3:3:	Si[3x5]-6:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:N[5,5a]-3:N[5,5]-3:N[5,5]-3:C[6a]-3:C[6a]-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)	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H)	Si[3x5](N[5,5a]C[5,5a]C[5a])2(N[5,5]C[5,6a]C[5])2(C[6a]C[6a]2)2	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[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>,3|N<3>}	Si[3x5](N[5,5a]C[5,5a]C[5a])2(N[5,5]C[5,6a]C[5])2(C[6a]C[6a]2)2{10|C<3>,8|H<1>}	141.2886	0.611	8	141.2886	0.373	8	141.2886	0.373	8	141.2886	0.373	8	141.2886	0.373	8	138.6470	33.962	13
813	727	928	0:SP2_SP2_SPD6	N[5,5a]	C[5a]	Si[5,5]	6:3:3:	3:3:4:	3:3:2:2:2:2:	Si[5,5]-6:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:C-4:	N[5,5a]-3:N[5,5a]-3:O[5]-2:O[5]-2:N-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)	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]C)(CH3)	Si[5,5](N[5,5a]C[5,5a]C[5a])2(O[5]C[5])2(NC)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[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|N<2>,2|O<2>}	Si[5,5](N[5,5a]C[5,5a]C[5a])2(O[5]C[5])2(NC)2{2|C<4>,6|C<3>}	142.4660	1.089	2	142.4660	1.186	2	142.4660	1.186	2	142.4660	1.186	2	142.4660	1.186	2	138.6470	33.962	13
813	727	928	0:SP2_SP2_SPD6	N[5a]	C[5a,6a]	Si[5,6]	6:3:3:	3:3:3:	3:3:3:2:2:3:	Si[5,6]-6:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5,6]-3:C[6a]-3:O[5]-2:O[6]-2:N[5]-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)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H)	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2)	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>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H){1|O<1>,2|C<3>,2|H<1>,2|N<3>,2|O<2>}	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2){2|N<3>,2|O<1>,2|O<2>,4|H<1>,7|C<3>}	125.4870	0.000	1	125.4870	0.000	1	125.4870	0.000	1	125.4870	0.000	1	125.4870	0.000	1	138.6470	33.962	13
813	727	928	0:SP2_SP2_SPD6	N[5a]	C[5a]	Si[5,6]	6:3:3:	3:2:1:	3:3:3:2:2:3:	Si[5,6]-6:C[5a,6a]-3:C[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:N[5,6]-3:C[6a]-3:O[5]-2:O[6]-2:N[5]-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)	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O)	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2)	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>}	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>}	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])(N[5]C[5]2){2|N<3>,2|O<1>,2|O<2>,4|H<1>,7|C<3>}	127.3980	0.000	1	127.3980	0.000	1	127.3980	0.000	1	127.3980	0.000	1	127.3980	0.000	1	138.6470	33.962	13
813	727	928	0:SP2_SP2_SPD6	N[5a]	C[5a]	Si[5]	6:3:2:	3:2:4:	3:3:3:3:2:2:	Si[5]-6:C[5a]-3:N[5a]-2:	N[5a]-3:N[5a]-2:C-4:	N[5,6]-3:N[5,6]-3:N[5a]-3:N[5a]-3:N-2:N-2:	N[5a](Si[5]N[5,6]2N[5a]NN)(C[5a]N[5a]C)(N[5a]N[5a])	C[5a](N[5a]N[5a]Si[5])(N[5a]N[5a])(CH3)	Si[5](N[5,6]C[5,6]C[6])2(N[5a]C[5a]N[5a])(N[5a]N[5a]2)(NN)2	N[5a](Si[5]N[5,6]2N[5a]NN)(C[5a]N[5a]C)(N[5a]N[5a]){2|N<2>,4|C<3>}	C[5a](N[5a]N[5a]Si[5])(N[5a]N[5a])(CH3){2|N<2>,3|N<3>}	Si[5](N[5,6]C[5,6]C[6])2(N[5a]C[5a]N[5a])(N[5a]N[5a]2)(NN)2{1|C<4>,2|H<1>,3|N<2>,5|C<3>}	134.2850	0.000	1	134.2850	0.000	1	134.2850	0.000	1	134.2850	0.000	1	134.2850	0.000	1	138.6470	33.962	13
813	727	928	5:SP2_SP2_SPD6	N[5,5a]	C[5,5a]	Si[3x5]	6:3:3:	3:3:3:	3:3:3:3:3:3:	Si[3x5]-6:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:N[5,5a]-3:N[5,5]-3:N[5,5]-3:C[6a]-3:C[6a]-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)	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	Si[3x5](N[5,5a]C[5,5a]C[5a])2(N[5,5]C[5,6a]C[5])2(C[6a]C[6a]2)2	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[5,5a](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>}	Si[3x5](N[5,5a]C[5,5a]C[5a])2(N[5,5]C[5,6a]C[5])2(C[6a]C[6a]2)2{10|C<3>,8|H<1>}	111.6480	0.437	8	111.6480	0.191	8	111.6480	0.191	8	111.6480	0.191	8	111.6480	0.191	8	112.7285	3.652	17
813	727	928	5:SP2_SP2_SPD6	N[5,5a]	C[5,5a]	Si[5,5]	6:3:2:	3:3:2:	3:3:3:3:2:2:	Si[5,5]-6:C[5,5a]-3:N[5a]-2:	N[5,5a]-3:C[5,6]-3:N[5a]-2:	N[5,5a]-3:N[5,5a]-3:N[5,6]-3:N[5,6]-3:N-2:N-2:	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[5,5a](N[5,5a]Si[5,5]N[5a])(C[5,6]N[5,6]C[6])(N[5a]N[5a])	Si[5,5](N[5,5a]C[5,5a]N[5a])2(N[5,6]C[5,6]C[6])2(NN)2	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[5,5a](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>}	Si[5,5](N[5,5a]C[5,5a]N[5a])2(N[5,6]C[5,6]C[6])2(NN)2{2|H<1>,4|C<3>,4|N<2>}	116.7470	0.000	1	116.7470	0.000	1	116.7470	0.000	1	116.7470	0.000	1	112.3367	14.738	3	112.7285	3.652	17
813	727	928	5:SP2_SP2_SPD6	N[5,5a]	C[5,5a]	Si[5,5]	6:3:3:	3:3:3:	3:3:2:2:2:2:	Si[5,5]-6:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:N[5,5a]-3:O[5]-2:O[5]-2:N-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)	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]C[6a]O[5])(C[5a]C[5a]C)	Si[5,5](N[5,5a]C[5,5a]C[5a])2(O[5]C[5])2(NC)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[5,5a](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>}	Si[5,5](N[5,5a]C[5,5a]C[5a])2(O[5]C[5])2(NC)2{2|C<4>,6|C<3>}	110.1315	0.548	2	110.1315	0.300	2	110.1315	0.300	2	110.1315	0.300	2	112.3367	14.738	3	112.7285	3.652	17
813	727	928	5:SP2_SP2_SPD6	N[5,6a]	C[5,6a,6a]	Si[3x5]	3:6:3:	3:3:3:	3:3:3:3:2:2:	C[5,6a,6a]-3:Si[3x5]-6:C[6a]-3:	C[5,6,6a]-3:N[5,6a]-3:C[6a,6a]-3:	N[5,6a]-3:N[5,6a]-3:N[5,6]-3:N[5,6]-3:O[5]-2:O[5]-2:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[3x5]N[5,6a]N[5,6]2O[5]2)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]Si[3x5]C[6a])(C[6a,6a]C[6a]2)	Si[3x5](N[5,6a]C[5,6a,6a]C[6a])2(N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[3x5]N[5,6a]N[5,6]2O[5]2)(C[6a]C[6a]H){10|C<3>,1|H<1>}	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]Si[3x5]C[6a])(C[6a,6a]C[6a]2){2|N<3>,2|O<2>,3|H<1>,4|C<3>}	Si[3x5](N[5,6a]C[5,6a,6a]C[6a])2(N[5,6]C[5,6,6a]C[6])2(O[5]C[5,6a])2{10|C<3>,4|H<1>}	114.5460	0.092	2	114.5460	0.008	2	114.5460	0.008	2	114.5460	0.008	2	114.5460	0.008	2	112.7285	3.652	17
813	727	928	5:SP2_SP2_SPD6	N[5,6a]	C[5,6a,6a]	Si[5]	3:6:3:	3:3:3:	3:3:1:1:1:1:	C[5,6a,6a]-3:Si[5]-6:C[6a]-3:	C[5,6,6a]-3:N[5,6a]-3:C[6a,6a]-3:	N[5,6a]-3:N[5,6]-3:Cl-1:Cl-1:Cl-1:Cl-1:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]Cl4)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]C[6a]Si[5])(C[6a,6a]C[6a]2)	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(Cl)4	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]Cl4)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]C[6a]Si[5])(C[6a,6a]C[6a]2){4|Cl<1>,3|H<1>,4|C<3>}	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(Cl)4{2|H<1>,4|C<3>}	113.4940	0.000	1	113.4940	0.000	1	113.4940	0.000	1	113.4940	0.000	1	114.2745	0.547	4	112.7285	3.652	17
813	727	928	5:SP2_SP2_SPD6	N[5,6a]	C[5,6a,6a]	Si[5]	3:6:3:	3:3:3:	3:3:2:1:1:1:	C[5,6a,6a]-3:Si[5]-6:C[6a]-3:	C[5,6,6a]-3:N[5,6a]-3:C[6a,6a]-3:	N[5,6a]-3:N[5,6]-3:C-2:F-1:F-1:F-1:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]CF3)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]C[6a]Si[5])(C[6a,6a]C[6a]2)	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(CC)(F)3	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]CF3)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]C[6a]Si[5])(C[6a,6a]C[6a]2){1|C<2>,3|F<1>,3|H<1>,4|C<3>}	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(CC)(F)3{2|H<1>,4|C<3>}	114.8045	0.626	2	114.8045	0.392	2	114.8045	0.392	2	114.8045	0.392	2	114.2745	0.547	4	112.7285	3.652	17
813	727	928	5:SP2_SP2_SPD6	N[5,6a]	C[5,6a,6a]	Si[5]	3:6:3:	3:3:3:	3:3:3:3:2:2:	C[5,6a,6a]-3:Si[5]-6:C[6a]-3:	C[5,6,6a]-3:N[5,6a]-3:C[6a,6a]-3:	N[5,6a]-3:N[5,6]-3:N[5a]-3:N[5a]-3:N-2:N-2:	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]N[5a]2NN)(C[6a]C[6a]H)	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]C[6a]Si[5])(C[6a,6a]C[6a]2)	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(N[5a]N[5a]2)2(NN)2	N[5,6a](C[5,6a,6a]C[5,6,6a]C[6a,6a])(Si[5]N[5,6]N[5a]2NN)(C[6a]C[6a]H){1|H<1>,4|C<3>,4|N<2>}	C[5,6a,6a](C[5,6,6a]C[6,6a]N[5,6])(N[5,6a]C[6a]Si[5])(C[6a,6a]C[6a]2){2|N<2>,2|N<3>,3|H<1>,4|C<3>}	Si[5](N[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6,6a]C[6])(N[5a]N[5a]2)2(NN)2{2|H<1>,2|N<2>,6|C<3>}	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	113.9950	0.000	1	114.2745	0.547	4	112.7285	3.652	17
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5,5a]	C	3:2:3:	3:3:4:	3:2:1:	C[5,5a]-3:N[5a]-2:C-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(COO)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a]C)(C[5]N[5]HH)	C(N[5a]C[5,5a]N[5a])(OC)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(COO){1|C<4>,2|H<1>,2|N<3>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a]C)(C[5]N[5]HH){1|C<3>,1|N<3>,2|H<1>}	C(N[5a]C[5,5a]N[5a])(OC)(O)	128.9435	0.042	2	128.9435	0.002	2	128.9435	0.002	2	128.9435	0.002	2	126.3446	6.452	7	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5,5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5,5a]-3:N[5a]-2:C-3:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C-4:O-1:	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a]C)(C[5]N[5]HH)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO){1|C<4>,2|H<1>,2|N<3>}	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]N[5a]C)(C[5]N[5]HH){1|C<3>,1|N<3>,2|H<1>}	C(N[5a]C[5,5a]N[5a])(CH3)(O)	126.3150	0.000	1	126.3150	0.000	1	126.3150	0.000	1	126.3150	0.000	1	126.3446	6.452	7	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5,5a]	C	3:2:3:	3:4:3:	3:4:1:	C[5,5a]-3:N[5a]-2:C-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO)	C[5,5a](C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)(N[5a]N[5a]C)	C(N[5a]C[5,5a]N[5a])(CH3)(O)	N[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a])(CCO){2|H<1>,3|C<4>}	C[5,5a](C[5,5a]C[5,6]C[5a])(C[5]C[5,6]HH)(N[5a]N[5a]C){1|H<1>,4|C<4>}	C(N[5a]C[5,5a]N[5a])(CH3)(O)	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1	127.7390	0.000	1	126.3446	6.452	7	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5,5a]	C	3:3:3:	3:4:3:	3:1:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5,5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]C)(N[5a]C[5a,6a]C){2|C<4>,2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5,5a])(H)2	126.5930	0.000	1	126.5930	0.000	1	126.5930	0.000	1	126.5930	0.000	1	126.3446	6.452	7	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5,5a]	C	3:3:3:	4:3:3:	3:2:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5,5]-4:C[5,5a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO)	C[5,5a](C[5,5]C[5,5a]C[5,6a]C[5])(C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO){1|C<4>,1|H<1>,5|C<3>}	C[5,5a](C[5,5]C[5,5a]C[5,6a]C[5])(C[5,5a]C[5a,6a]C[5,5a])(N[5a]C[5a,6a]C){1|N<3>,2|H<1>,6|C<3>}	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	122.9390	0.000	2	122.9390	0.000	2	122.9390	0.000	2	122.9390	0.000	2	126.3446	6.452	7	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a])	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(S[5a]C[5a]){1|H<1>,3|C<3>}	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	126.9830	0.000	1	126.9830	0.000	1	126.9830	0.000	1	124.1795	15.719	2	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO)	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a])	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(N[5a]C[5a]C)(S[5a]C[5a]){1|C<3>,3|H<1>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	121.3760	0.000	1	121.3760	0.000	1	121.3760	0.000	1	124.1795	15.719	2	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:C-4:O-1:	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a])	C(N[5a]C[5a,5a]2)(CH3)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])2(CCO){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a,5a]C)(S[5a]C[5a,6a]){1|S<2>,3|C<3>}	C(N[5a]C[5a,5a]2)(CH3)(O)	127.7837	4.413	4	127.7837	19.471	4	127.7837	19.471	4	127.7837	19.471	4	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|O<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|C<4>,2|C<3>}	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	129.5460	0.000	1	129.5460	0.000	1	129.5460	0.000	1	126.7968	4.596	4	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	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)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO){1|N<2>,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){2|H<1>,3|C<3>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	126.0910	0.000	1	126.0910	0.000	1	126.0910	0.000	1	126.7968	4.596	4	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a]C)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	124.4250	0.000	1	124.4250	0.000	1	124.4250	0.000	1	126.7968	4.596	4	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	N[5a,6a]-3:C[5a,5a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	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)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO){1|N<2>,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){2|H<1>,3|C<3>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	127.1250	0.000	1	127.1250	0.000	1	127.1250	0.000	1	126.7968	4.596	4	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6a]O)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C(N[5a]C[5a,5a]2)(C[6a]C[6a]2)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6a]O){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C(N[5a]C[5a,5a]2)(C[6a]C[6a]2)(O)	126.7200	3.982	2	126.7200	15.860	2	126.7200	15.860	2	126.7200	15.860	2	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C(N[5a]C[5a,5a]2)(CCHH)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	C(N[5a]C[5a,5a]2)(CCHH)(O)	126.7805	5.057	2	126.8400	15.550	4	126.8400	15.550	4	126.8721	14.171	7	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C(N[5a]C[5a,5a]2)(CCHH)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CCO){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C(N[5a]C[5a,5a]2)(CCHH)(O)	126.8995	4.590	2	126.8400	15.550	4	126.8400	15.550	4	126.8721	14.171	7	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:C[6]-4:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O){2|C<3>,2|H<1>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	126.6385	6.157	2	126.6385	37.906	2	126.6385	37.906	2	126.8721	14.171	7	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO)	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	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>}	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>}	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	127.4680	0.000	1	127.4680	0.000	1	127.4680	0.000	1	126.8721	14.171	7	126.7487	11.467	19	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:3:1:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH)	C(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<2>}	C(N[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(O)	126.7095	0.134	2	126.7095	0.018	2	126.7095	0.018	2	126.7095	0.018	2	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:2:3:	3:3:4:	3:4:3:	C[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCC)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH)	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCC){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6]N[5a])(CHHO)(CHH)	130.1970	0.000	1	130.1970	0.000	1	130.1970	0.000	1	130.1970	0.000	1	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.2387	3.340	3	128.4207	7.569	4	128.4207	7.569	4	125.4503	11.075	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.9670	0.000	1	128.4207	7.569	4	128.4207	7.569	4	125.4503	11.075	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[5,6])	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[5,6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.3850	0.000	1	123.3850	0.000	1	123.0740	0.591	5	125.4503	11.075	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6,6])	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(S[6]C[6,6]){1|H<1>,3|C<3>,3|C<4>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	122.9963	0.865	4	122.9963	0.748	4	123.0740	0.591	5	125.4503	11.075	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	C(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	130.2060	0.000	1	130.2060	0.000	1	130.2060	0.000	1	130.2060	0.000	1	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:2:	3:4:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6])	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(O[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	129.6040	0.000	1	129.6040	0.000	1	129.6040	0.000	1	129.6040	0.000	1	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|Br<1>,1|O<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.1370	0.000	1	128.2853	0.879	3	127.8010	1.524	4	127.8010	1.524	4	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|C<4>,1|O<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	127.4310	0.000	1	128.2853	0.879	3	127.8010	1.524	4	127.8010	1.524	4	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]O){1|Pd<4>,1|O<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	129.2880	0.000	1	128.2853	0.879	3	127.8010	1.524	4	127.8010	1.524	4	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]O[6]O)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	126.3480	0.000	1	126.3480	0.000	1	127.8010	1.524	4	127.8010	1.524	4	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:3:4:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:N-3:C-4:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd)	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]Pd){1|C<3>,4|H<1>}	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	128.0955	0.103	2	128.0955	0.011	2	128.0955	0.011	2	128.0955	0.011	2	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]CC)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]CC){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	126.2495	3.174	2	126.2495	10.076	2	127.9098	6.845	9	127.9098	6.845	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]HH)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[5,6]HH){1|N<3>,1|O<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.1080	0.000	1	123.1080	0.000	1	127.9098	6.845	9	127.9098	6.845	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){2|C<4>,2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	129.2408	1.129	5	129.2635	1.023	6	127.9098	6.845	9	127.9098	6.845	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){3|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	129.3770	0.000	1	129.2635	1.023	6	127.9098	6.845	9	127.9098	6.845	9	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(C[6]C[6]HH){1|O<1>,2|C<3>,3|C<4>}	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	129.8300	0.000	1	129.8300	0.000	1	129.8300	0.000	1	129.8300	0.000	1	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[3,6]-4:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO)	C[5a,6](C[5a,6]C[3,6]C[5a])(C[3,6]C[3,6]C[3]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6]C[5a])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO){1|H<1>,4|C<4>}	C[5a,6](C[5a,6]C[3,6]C[5a])(C[3,6]C[3,6]C[3]H)(N[5a]C[5a]C){2|C<3>,3|C<4>,3|H<1>}	C(N[5a]C[5a,6]C[5a])(OC)(O)	130.9330	0.000	1	130.9330	0.000	1	130.9330	0.000	1	124.9113	7.747	7	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){1|C<4>,4|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.4500	0.000	1	124.1108	0.735	5	124.1108	0.735	5	124.9113	7.747	7	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<3>,3|C<4>,4|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.9560	0.000	1	124.1108	0.735	5	124.1108	0.735	5	124.9113	7.747	7	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<4>,3|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	124.3827	1.063	3	124.1108	0.735	5	124.1108	0.735	5	124.9113	7.747	7	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|N<3>,2|H<1>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]C){7|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	122.8920	0.000	1	122.8920	0.000	1	122.8920	0.000	1	124.9113	7.747	7	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:4:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(N[5a]C[5a,6a]C){1|C<4>,1|H<1>,2|C<2>,5|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	123.8690	0.000	1	123.8690	0.000	1	123.8690	0.000	1	123.8690	0.000	1	126.8195	8.190	38	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC)(H)	131.4230	0.000	1	131.4230	0.000	1	131.4230	0.000	1	129.5902	4.333	5	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(OC)(O)	126.6000	0.000	1	126.6000	0.000	1	127.4350	1.394	2	129.5902	4.333	5	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|O<2>}	C(N[5a]C[5a,6a]N[5a])(OC)(O)	128.2700	0.000	1	128.2700	0.000	1	127.4350	1.394	2	129.5902	4.333	5	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(OC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(OC)(S)	130.4990	0.000	1	130.4990	0.000	1	130.8290	0.218	2	129.5902	4.333	5	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(OC[6a])(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(COS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(OC[6a])(S)	131.1590	0.000	1	131.1590	0.000	1	130.8290	0.218	2	129.5902	4.333	5	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:2:4:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	129.7110	0.000	1	129.7110	0.000	1	129.7110	0.000	1	129.7110	0.000	1	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]N[5a])(O)	127.6770	0.000	1	127.6770	0.000	1	127.6770	0.000	1	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]N[5a])(CN[5a]O)(O)	129.8215	0.118	2	129.8215	0.014	2	129.8215	0.014	2	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	126.9340	0.816	2	126.9340	0.666	2	126.9340	0.666	2	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(O)	127.4050	0.000	1	127.4050	0.000	1	128.2297	0.533	3	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(NHO)(O)	128.6420	0.214	2	128.6420	0.046	2	128.2297	0.533	3	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNS)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNS){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(S)	130.0790	0.000	1	130.0790	0.000	1	129.4330	0.835	2	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CNS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(NCC)(S)	128.7870	0.000	1	128.7870	0.000	1	129.4330	0.835	2	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[6]-3:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CN[6]S)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(N[6]C[6]2)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CN[6]S){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(N[6]C[6]2)(S)	128.8540	0.000	1	128.8540	0.000	1	128.8540	0.000	1	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a,6a]-3:S[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]S[5a]C)	C(N[5a]C[5a,6a]S[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCH){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]S[5a]C){1|C<3>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]S[5a])(CC[6a]2)(H)	122.1250	0.000	1	122.1250	0.000	1	122.1250	0.000	1	127.9768	4.645	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:2:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CNN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|H<1>,2|N<3>}	C(N[5a]C[5a,6a]N[5a])(NHH)(NN)	129.1190	0.000	1	129.1190	0.000	1	129.1190	0.000	1	129.1190	0.000	1	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CCN)(COO)	128.9410	0.000	1	128.9410	0.000	1	128.8771	0.268	8	129.2115	0.762	10	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]H)(COO)	128.6575	0.640	4	128.6575	0.410	4	128.8771	0.268	8	129.2115	0.762	10	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CCC)	129.1660	0.000	1	129.1660	0.000	1	128.8771	0.268	8	129.2115	0.762	10	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]O)(CNS)	129.1400	0.477	2	129.1400	0.227	2	128.8771	0.268	8	129.2115	0.762	10	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CCC)	130.5490	0.717	2	130.5490	0.514	2	130.5490	0.514	2	129.2115	0.762	10	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]N[5a])(CCHH)(O)	129.0790	0.072	2	129.0790	0.005	2	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	127.2980	0.137	2	128.3521	0.869	7	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	129.0830	0.875	2	128.3521	0.869	7	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	128.9010	0.000	1	128.3521	0.869	7	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	127.7560	0.000	1	128.3521	0.869	7	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	129.0460	0.000	1	128.3521	0.869	7	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CBrHH)(O)	129.0400	0.000	1	129.0400	0.000	1	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]CO)(O)	127.1370	0.000	1	127.1370	0.000	1	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CC[6a]HH)(O)	127.8300	0.000	1	127.8300	0.000	1	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|O<2>}	C(N[5a]C[5a,6a]N[5a])(CClHH)(O)	129.8020	0.000	1	129.8020	0.000	1	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	129.3240	0.000	1	129.1760	0.044	2	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|O<2>}	C(N[5a]C[5a,6a]N[5a])(CH3)(O)	129.0280	0.000	1	129.1760	0.044	2	128.5856	0.799	15	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCS){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(CCHN)(S)	131.6100	0.000	1	131.6100	0.000	1	131.6100	0.000	1	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]2H)(O)	128.2720	0.000	1	128.2720	0.000	1	128.2720	0.000	1	128.7451	1.250	17	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:3:3:	3:4:2:	C[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:Si-4:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C)	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CSiC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]C){1|C<3>,2|H<1>}	C(N[5a]C[5a,6a]N[5a])(SiC3)(CC)	131.7865	0.163	6	131.7865	0.027	6	131.7865	0.027	6	131.7865	0.027	6	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a])	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(N[6a]C[6a]){1|C<4>,1|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	127.0870	0.000	1	127.0870	0.000	1	127.0870	0.000	1	128.1857	1.578	3	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.7350	1.160	2	128.7350	1.345	2	128.7350	1.345	2	128.1857	1.578	3	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a])	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]C)(N[6a]C[6a]){1|N<2>,1|S<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	131.7477	0.606	4	131.7477	0.367	4	131.7477	0.367	4	131.7477	0.367	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5,5a])(H)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(CHH){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5,5a])(H)2	126.0300	0.000	1	126.0300	0.000	1	126.0300	0.000	1	125.7176	1.900	7	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:H-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]C){1|O<2>,2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]2)(H)(O)	125.6690	0.000	1	125.6690	0.000	1	125.6690	0.000	1	125.7176	1.900	7	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:H-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(CHO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(H)(O)	125.5730	0.000	1	125.5730	0.000	1	125.6648	2.821	5	125.7176	1.900	7	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:H-1:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CHO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(H)(O)	125.6877	1.939	4	125.6877	3.758	4	125.6648	2.821	5	125.7176	1.900	7	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	125.1460	0.000	1	125.1460	0.000	1	125.4760	0.218	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C(N[5a]C[5a,5a]C[5a,6a])(OC)(O)	125.8060	0.000	1	125.8060	0.000	1	125.4760	0.218	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5,5a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(COO){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5,5a])(OC)(O)	129.3620	0.000	2	129.3620	0.000	2	129.3620	0.000	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.1310	0.742	2	128.1204	0.360	5	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.1133	0.666	3	128.1204	0.360	5	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.4730	0.000	1	123.6176	7.567	14	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.9390	0.000	1	123.6176	7.567	14	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	122.6037	0.186	3	123.6176	7.567	14	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	121.2170	3.799	2	123.6176	7.567	14	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){1|N<3>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	129.1800	0.000	1	123.6176	7.567	14	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(COO){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.1350	1.311	6	123.6176	7.567	14	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	125.6483	3.166	3	125.0032	8.348	4	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	123.0680	0.000	1	125.0032	8.348	4	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(COO){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	128.9832	0.649	5	128.9832	0.421	5	125.5778	10.073	28	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(COO){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]2)(OC)(O)	124.7540	0.000	1	124.7540	0.000	1	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	123.5930	0.000	1	123.5930	0.000	1	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OB)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OB)(O)	126.0180	3.667	2	126.0180	13.447	2	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	119.7790	0.000	1	123.9137	19.007	3	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	123.4940	0.000	1	123.9137	19.007	3	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	128.4680	0.000	1	123.9137	19.007	3	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]O){1|Br<1>,1|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	127.2730	0.000	1	127.2730	0.000	1	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H){4|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	128.2020	0.000	1	128.2020	0.000	1	125.2888	9.223	9	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:S-2:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(SC)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(SC)(S)	126.1580	1.962	2	126.1580	3.848	2	126.0577	3.062	4	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:S-2:S-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(SS)(S)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(SS)(S)	125.9575	2.302	2	125.9575	5.298	2	126.0577	3.062	4	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	129.1780	0.000	1	129.8475	0.896	2	129.8475	0.896	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	130.5170	0.000	1	129.8475	0.896	2	129.8475	0.896	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC)(H)	128.6570	0.000	1	128.6570	0.000	1	128.6885	0.002	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	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>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	C(N[5a]C[5a,6a]C[5a])(CC)(H)	128.7200	0.000	1	128.7200	0.000	1	128.6885	0.002	2	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	128.7670	0.000	1	128.7670	0.000	1	128.7670	0.000	1	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.7940	3.244	2	124.2289	6.268	14	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.7955	3.483	2	124.2289	6.268	14	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.7047	1.891	3	124.2289	6.268	14	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.1080	0.000	1	124.2289	6.268	14	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.1340	2.398	6	124.2289	6.268	14	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.5710	0.000	1	123.5710	0.000	1	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	127.8300	0.000	1	125.8246	16.874	5	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.8340	4.188	3	125.8246	16.874	5	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	120.7910	0.000	1	125.8246	16.874	5	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	121.7135	0.540	2	121.7135	0.291	2	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<2>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	121.7030	0.000	1	123.3790	6.776	7	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.5180	2.956	3	123.3790	6.776	7	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|P<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	122.4860	0.000	1	123.3790	6.776	7	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	122.9550	3.915	2	123.3790	6.776	7	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Cl<1>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.7810	0.000	1	128.7810	0.000	1	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	129.7010	0.000	1	129.4035	0.177	2	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	129.1060	0.000	1	129.4035	0.177	2	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	125.2485	0.084	2	127.6318	6.742	24	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.0563	2.595	18	127.6318	6.742	24	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.9080	0.000	1	127.6318	6.742	24	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	127.5810	3.046	3	127.6318	6.742	24	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.4750	0.006	2	128.4750	0.000	2	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<4>,2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	125.9873	2.772	4	125.9873	7.683	4	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Si<4>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.1220	0.000	1	128.1220	0.000	1	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	129.5090	0.000	1	129.5090	0.000	1	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	122.8810	0.461	2	122.8810	0.213	2	125.9700	9.946	66	126.0133	9.452	116	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:S-2:S-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(SIr)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CSS){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(SIr)2	126.0667	1.171	4	126.0667	1.371	4	126.0667	1.371	4	126.0667	1.371	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	129.0460	0.000	1	129.0460	0.000	1	129.0460	0.000	1	129.0460	0.000	1	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CC[6a]O){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(O)	123.6420	0.000	1	123.6420	0.000	1	123.6420	0.000	1	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]2)(O)	126.0620	4.370	2	126.0620	19.096	2	126.0467	11.030	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]2)(O)	126.0390	3.467	4	126.0390	12.018	4	126.0467	11.030	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:Cl-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CClH)(Cl)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CClC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CClH)(Cl)	125.0475	1.281	4	125.0475	1.640	4	125.0475	1.640	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CB[5]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CB[5]H)(H)	125.6487	3.070	6	125.6487	9.426	6	125.6715	11.043	24	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CCH)(H)	126.1522	4.872	4	126.1522	23.741	4	125.6715	11.043	24	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CC[6a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CC[6a]H)(H)	125.5513	3.306	12	125.5513	10.929	12	125.6715	11.043	24	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CHI)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CHI)(H)	125.5000	3.775	2	125.5000	14.247	2	125.6715	11.043	24	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(O)	126.0267	2.616	30	126.0267	6.846	30	126.0267	6.846	30	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)2(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CN[5a]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)2(O)	125.6658	2.807	4	125.6658	7.881	4	125.6658	7.881	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	122.4340	0.000	1	122.4340	0.000	1	125.9202	7.177	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	125.1710	0.000	1	125.1710	0.000	1	125.9202	7.177	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	124.5850	0.000	1	124.5850	0.000	1	125.9202	7.177	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	126.3190	0.000	1	126.3190	0.000	1	125.9202	7.177	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	128.5060	2.803	2	128.5060	7.857	2	125.9202	7.177	6	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	126.3300	0.000	1	126.3300	0.000	1	125.5035	0.353	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	125.3765	0.121	2	125.3765	0.015	2	125.5035	0.353	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	124.9310	0.000	1	124.9310	0.000	1	125.5035	0.353	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	124.9560	0.000	1	124.9560	0.000	1	124.9560	0.000	1	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CC[5a]H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(CC[5a]H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Pd<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)	122.1650	0.000	1	122.1650	0.000	1	122.1650	0.000	1	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	124.9257	0.328	3	124.9257	0.107	3	125.6292	2.052	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	127.7400	0.000	1	127.7400	0.000	1	125.6292	2.052	4	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.4555	2.396	15	125.4555	5.741	15	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.5100	0.000	1	121.5100	0.000	1	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.9920	0.000	1	123.9920	0.000	1	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.2460	0.000	1	123.2460	0.000	1	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.3388	0.460	4	125.7429	0.602	8	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.1470	0.497	4	125.7429	0.602	8	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	124.6670	0.000	1	124.6670	0.000	1	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.3270	0.000	1	127.3270	0.000	1	125.3042	4.123	28	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	122.5350	0.000	1	122.5350	0.000	1	123.6292	2.761	8	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	121.4180	0.231	2	121.4180	0.053	2	123.6292	2.761	8	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	125.9540	0.000	1	125.9540	0.000	1	123.6292	2.761	8	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	124.3640	0.000	1	124.3640	0.000	1	123.6292	2.761	8	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	124.4483	0.413	3	124.4483	0.170	3	123.6292	2.761	8	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	119.2790	0.000	1	119.2790	0.000	1	119.2790	0.000	1	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]C){3|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	126.4690	0.000	1	126.4690	0.000	1	126.4690	0.000	1	125.4485	6.607	123	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	125.9520	0.000	1	125.9520	0.000	1	125.9520	0.000	1	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	127.4250	0.000	1	127.4250	0.000	1	125.5490	3.099	3	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	124.6110	0.959	2	124.6110	0.919	2	125.5490	3.099	3	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	126.2045	0.173	2	126.2045	0.030	2	125.9171	1.133	7	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	124.7820	0.000	1	124.7820	0.000	1	125.9171	1.133	7	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	125.3490	0.000	1	125.3490	0.000	1	125.9171	1.133	7	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	125.1630	0.000	1	125.1630	0.000	1	125.9171	1.133	7	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	128.0100	0.000	1	128.0100	0.000	1	125.9171	1.133	7	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|S<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	125.7070	0.000	1	125.7070	0.000	1	125.9171	1.133	7	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[6]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	123.9000	0.000	1	123.9000	0.000	1	123.9000	0.000	1	125.6599	1.516	12	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]C){1|H<1>,6|C<3>}	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	126.5620	0.000	1	126.5620	0.000	1	126.5620	0.000	1	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(CCC){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CC[6a]H)(CNO)	125.1550	0.000	1	125.1550	0.000	1	125.1550	0.000	1	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]2)	125.4835	1.189	4	125.4835	1.414	4	125.3427	1.280	6	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]N)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]C){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)(CC[6a]N)	125.0610	1.386	2	125.0610	1.921	2	125.3427	1.280	6	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2	125.7210	0.000	1	125.7210	0.000	1	126.0380	0.201	2	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H)	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[6a]2){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]N[6a]H){1|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(C[6a]C[6a]2)2	126.3550	0.000	1	126.3550	0.000	1	126.0380	0.201	2	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	124.1430	0.000	1	124.1430	0.000	1	125.2735	2.556	2	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	126.4040	0.000	1	126.4040	0.000	1	125.2735	2.556	2	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[5]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5]){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	127.1810	0.065	2	127.1810	0.004	2	127.1810	0.004	2	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHN)	124.4495	0.070	2	124.4495	0.005	2	125.6368	1.101	8	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	125.2490	0.656	2	125.2490	0.431	2	125.6368	1.101	8	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	126.8100	0.000	1	126.8100	0.000	1	125.6368	1.101	8	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	126.7895	0.088	2	126.7895	0.008	2	125.6368	1.101	8	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[6a]H)	125.3080	0.000	1	125.3080	0.000	1	125.6368	1.101	8	125.7205	1.127	22	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(CCO)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	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>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,5a]C[5a,6a])(CH3)(O)	125.1820	0.000	1	125.1820	0.000	1	125.1820	0.000	1	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	122.7700	0.000	1	125.7150	17.346	2	125.4247	8.926	3	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(CCO){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	128.6600	0.000	1	125.7150	17.346	2	125.4247	8.926	3	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]O[6])(CCO){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(CH3)(O)	124.8440	0.000	1	124.8440	0.000	1	125.4247	8.926	3	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CCHH)(O)	125.6510	4.921	2	125.6510	24.221	2	125.9638	16.651	4	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	C(N[5a]C[5a,6a]2)(CH3)(O)	129.8360	0.000	1	126.2765	25.340	2	125.9638	16.651	4	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CH3)(O)	122.7170	0.000	1	126.2765	25.340	2	125.9638	16.651	4	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|I<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	123.8240	0.000	1	125.0190	1.984	3	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|I<2>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	125.6165	1.351	2	125.0190	1.984	3	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	125.4240	0.000	1	125.4240	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	120.2575	0.469	2	120.2575	0.220	2	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	123.6320	0.000	1	123.6320	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,3|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	127.4420	0.000	1	127.8184	0.624	11	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	127.8560	0.822	10	127.8184	0.624	11	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	123.7370	0.000	1	123.7370	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	125.5400	0.000	1	125.5400	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	124.7290	0.000	1	124.7290	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	126.2720	0.000	1	125.8844	0.123	9	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<2>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	126.1190	0.000	1	125.8844	0.123	9	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|Br<1>,1|C<3>,1|H<1>,1|O<2>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	125.6650	0.126	2	125.8844	0.123	9	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	125.8478	0.406	5	125.8844	0.123	9	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	127.5815	0.224	2	127.5815	0.050	2	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|N<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	129.2460	0.000	1	129.2460	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	126.8780	2.978	2	126.8780	8.870	2	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	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>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Br<1>,1|C<3>,1|H<1>,1|O<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	124.2610	0.000	1	124.2610	0.000	1	126.1117	4.520	36	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	124.3930	0.000	1	124.3930	0.000	1	124.0705	0.282	4	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	124.6360	0.000	1	124.6360	0.000	1	124.0705	0.282	4	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	123.6265	0.163	2	123.6265	0.027	2	124.0705	0.282	4	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[4]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	125.5290	0.000	1	125.5290	0.000	1	124.4253	1.121	9	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[4]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	124.2874	1.042	8	124.2874	1.086	8	124.4253	1.121	9	125.6394	4.781	57	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	123.1540	0.000	1	123.1540	0.000	1	123.1540	0.000	1	127.5627	16.305	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	127.0920	0.641	2	127.0920	0.410	2	129.0323	11.500	3	127.5627	16.305	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Ir)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(OIr)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Ir)(CCO){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|Ir<8>,1|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(OIr)	132.9130	0.000	1	132.9130	0.000	1	129.0323	11.500	3	127.5627	16.305	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|N<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	125.5840	0.000	1	125.5840	0.000	1	126.0072	0.156	4	126.0072	0.156	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	125.9620	0.140	2	126.1483	0.114	3	126.0072	0.156	4	126.0072	0.156	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<3>,1|O<1>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	126.5210	0.000	1	126.1483	0.114	3	126.0072	0.156	4	126.0072	0.156	4	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	4:3:2:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	C[3,5]-4:N[5a]-3:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	126.0220	2.841	2	126.0220	8.072	2	126.0220	8.072	2	126.0220	8.072	2	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a,6a]-3:B[5a]-4:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C)	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C){1|H<1>,5|C<3>}	C(N[5a]C[5a,6a]B[5a])(CCHH)(O)	121.1280	0.000	1	121.1280	0.000	1	120.8813	2.368	6	120.8813	2.368	6	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a,6a]-3:B[5a]-4:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C)	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C){1|H<1>,5|C<3>}	C(N[5a]C[5a,6a]B[5a])(CF3)(O)	118.0930	0.000	1	118.0930	0.000	1	120.8813	2.368	6	120.8813	2.368	6	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	C	3:4:3:	3:3:3:	3:4:1:	C[5a,6a]-3:B[5a]-4:C-3:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C)	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(B[5a]N[5a,6]C[6a]2)(CCO){1|H<1>,7|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[6a]C[6a]H)(N[5a]B[5a]C){1|H<1>,5|C<3>}	C(N[5a]C[5a,6a]B[5a])(CH3)(O)	121.5168	0.892	4	121.5168	0.796	4	120.8813	2.368	6	120.8813	2.368	6	126.1713	7.961	417	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(OC)(O)	126.6940	0.000	1	126.6940	0.000	1	126.6940	0.000	1	124.9390	6.160	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO)	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(COO){1|S<2>}	C[5a](N[5a]N[5a]C)(S[5a]C[5a])(O){1|S<2>}	C(N[5a]C[5a]N[5a])(OC)(O)	123.1840	0.000	1	123.1840	0.000	1	123.1840	0.000	1	124.9390	6.160	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]O){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.9530	0.000	1	128.9530	0.000	1	128.9530	0.000	1	127.2450	5.835	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(NCC)(O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNO){1|S<4>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|S<4>}	C(N[5a]C[5a]N[5a])(NCC)(O)	125.5370	0.000	1	125.5370	0.000	1	125.5370	0.000	1	127.2450	5.835	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(NC[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NC[6a]H)(NC[5a])	129.6380	0.000	1	129.6380	0.000	1	129.6380	0.000	1	129.6380	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]H)(CC[6a]O)	130.2023	1.018	11	130.2023	1.037	11	130.1093	0.924	13	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]O)(CC[5]H)	129.8220	0.000	1	129.8220	0.000	1	130.1093	0.924	13	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]O)(CNS)	129.3740	0.000	1	129.3740	0.000	1	130.1093	0.924	13	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5]-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	127.5850	0.000	1	127.5850	0.000	1	128.2525	0.891	2	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5]-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]C){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	128.9200	0.000	1	128.9200	0.000	1	128.2525	0.891	2	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]C)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]C){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	129.1870	0.000	1	129.1870	0.000	1	129.1870	0.000	1	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(NOO)2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CNN){1|N<3>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|N<3>}	C(N[5a]C[5a]N[5a])(NOO)2	128.8097	0.436	3	128.8097	0.191	3	128.8097	0.191	3	129.6601	1.185	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-4:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]H)(CCHO)	130.0585	0.309	2	130.0585	0.095	2	130.5777	0.856	3	130.5777	0.856	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:3:4:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-4:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]O)(CH3)	131.6160	0.000	1	131.6160	0.000	1	130.5777	0.856	3	130.5777	0.856	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:1:	3:4:3:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCC){1|H<1>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]HO)(CC[5]H)	129.2400	0.000	1	129.2400	0.000	1	129.2400	0.000	1	129.2400	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[5a]O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[5a]O){1|S<2>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|S<2>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	127.1970	0.000	1	127.1970	0.000	1	127.1970	0.000	1	129.2587	5.546	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[6a]O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CC[6a]O){1|C<4>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.7540	0.000	1	128.7540	0.000	1	128.7540	0.000	1	129.2587	5.546	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCH)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(N[5]C[5]2)	C(N[5a]C[5a]N[5a])(CC[6a]H)(H)	N[5a](C[5a]N[5a]N[5])(N[5a]N[5a])(CCH){2|C<4>}	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(N[5]C[5]2){2|C<4>,4|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]H)(H)	131.8250	0.000	1	131.8250	0.000	1	131.8250	0.000	1	129.2587	5.546	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCO)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCO){1|N<3>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(NHH){1|N<3>}	C(N[5a]C[5a]N[5a])(CH3)(O)	128.4540	0.000	1	128.4540	0.000	1	128.4540	0.000	1	128.4540	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:2:4:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CNN){1|C<4>}	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(NHH)(NC)	131.1550	0.000	1	131.1550	0.000	1	131.1550	0.000	1	131.1550	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(H)2	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHH){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C(N[5a]C[5a]N[5a])(H)2	128.0010	0.000	1	128.0010	0.000	1	128.0010	0.000	1	128.0010	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C(N[5a]C[5a]N[5a])(OC[6a])(O)	125.1750	0.000	1	125.1750	0.000	1	129.0775	30.459	2	128.7918	14.390	14	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(OC)(O)	132.9800	0.000	1	132.9800	0.000	1	129.0775	30.459	2	128.7918	14.390	14	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO)	C[5a](N[5a]N[5a]C)2(O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(COO){1|C<3>}	C[5a](N[5a]N[5a]C)2(O)	C(N[5a]C[5a]N[5a])(OC)(O)	128.8430	4.394	8	128.8430	19.304	8	128.8430	19.304	8	128.7918	14.390	14	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:1:	C[5a]-3:S[5a]-2:C-3:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O)	C(N[5a]C[5a]S[5a])(OC)(O)	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(COO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]C)(O){1|H<1>,2|C<3>}	C(N[5a]C[5a]S[5a])(OC)(O)	128.5465	2.649	4	128.5465	7.018	4	128.5465	7.018	4	128.7918	14.390	14	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:N-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NC)(NH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NC)(NH)	128.7825	0.060	2	128.7825	0.004	2	128.7825	0.004	2	128.0637	1.552	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:2:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:S-2:S-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CSS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(SAg)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CSS){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(SAg)2	126.6260	0.000	1	126.6260	0.000	1	126.6260	0.000	1	128.0637	1.552	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	123.8480	0.028	2	123.8480	0.001	2	123.8480	0.001	2	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]N[5a])(O)	123.5745	0.016	2	123.5745	0.000	2	123.5745	0.000	2	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CCH)(H)	125.3410	0.000	1	125.3410	0.000	1	125.3410	0.000	1	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CN[5a]O)(O)	128.8945	0.226	2	128.8945	0.051	2	128.8945	0.051	2	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.3350	0.000	1	125.3350	0.000	1	126.4942	2.304	5	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.2040	0.000	1	126.1310	1.209	3	126.4942	2.304	5	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.8430	0.000	1	126.1310	1.209	3	126.4942	2.304	5	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	127.3460	0.000	1	126.1310	1.209	3	126.4942	2.304	5	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.7430	0.000	1	128.7430	0.000	1	126.4942	2.304	5	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	C(N[5a]C[5a]N[5a])(NHH)(O)	126.6250	0.000	1	126.6250	0.000	1	126.6250	0.000	1	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[6]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	124.7807	0.385	3	124.7807	0.148	3	125.0255	0.338	4	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[6]-3:O-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(N[6]C[6]2)(O)	125.7600	0.000	1	125.7600	0.000	1	125.0255	0.338	4	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	127.3650	0.000	1	127.3650	0.000	1	127.3650	0.000	1	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(NCH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CNO){1|C<4>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	C(N[5a]C[5a]N[5a])(NCH)(O)	129.1500	0.186	3	129.1500	0.034	3	129.1500	0.034	3	126.2851	4.195	21	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NCH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NCH)(NC)	126.8630	0.000	1	126.8630	0.000	1	127.4213	2.358	16	127.4213	2.358	16	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NCuH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NCuH)(NC)	128.2095	0.585	2	128.2095	0.342	2	127.4213	2.358	16	127.4213	2.358	16	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NHH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NHH)(NC)	127.8567	0.322	3	127.8567	0.103	3	127.4213	2.358	16	127.4213	2.358	16	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NNiH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NNiH)(NC)	127.0800	2.486	6	127.0800	6.180	6	127.4213	2.358	16	127.4213	2.358	16	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NPtH)(NC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(NPtH)(NC)	127.3522	0.600	4	127.3522	0.360	4	127.4213	2.358	16	127.4213	2.358	16	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[5a]O)(CCC)	128.0220	0.000	1	128.0220	0.000	1	128.0220	0.000	1	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	127.3960	0.000	1	127.3960	0.000	1	127.2775	8.574	11	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]S)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]S)	118.6080	0.000	1	118.6080	0.000	1	127.2775	8.574	11	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	128.3265	0.529	6	128.3265	0.280	6	127.2775	8.574	11	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[6a]C){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	128.0300	0.656	3	128.0300	0.430	3	127.2775	8.574	11	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(NOO)2	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CNN){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|N<3>}	C(N[5a]C[5a]N[5a])(NOO)2	127.9970	0.576	3	127.9970	0.331	3	127.9970	0.331	3	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	128.5120	0.000	1	128.5120	0.000	1	128.0747	0.277	3	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])2(CC[6a]H)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CN[5a]C){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])2(CC[6a]H)	127.8560	0.518	2	127.8560	0.268	2	128.0747	0.277	3	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	N[5a,6]-3:N[5a]-3:O-1:	N[5a]-3:C-3:C-3:	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)	C(N[5a]C[5a]N[5a])(CCO)2	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CCC){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]C)(O){1|C<4>,2|C<3>}	C(N[5a]C[5a]N[5a])(CCO)2	125.9070	0.000	1	125.9070	0.000	1	125.9070	0.000	1	127.4841	5.113	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[3]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[3]O){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H){2|C<4>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	126.4150	0.000	1	126.4150	0.000	1	126.4150	0.000	1	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:F-1:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCF)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CFFH)(F)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCF){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C(N[5a]C[5a]N[5a])(CFFH)(F)	129.8210	0.000	1	129.8210	0.000	1	129.8210	0.000	1	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C(N[5a]C[5a]N[5a])(CH3)(O)	126.0330	0.231	4	126.0330	0.053	4	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCCH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C(N[5a]C[5a]N[5a])(CCCH)(O)	127.2140	0.000	1	127.2140	0.000	1	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CCHH)(O)	126.7660	0.510	3	126.7660	0.260	3	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	125.7460	0.847	4	125.7460	0.718	4	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CC[6a]C[6]H)(O)	126.5010	0.000	1	126.5010	0.000	1	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CHHO)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CHHO)(O)	127.8010	0.000	1	127.8010	0.000	1	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCO){1|I<1>,1|N<3>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|N<3>}	C(N[5a]C[5a]N[5a])(CCHH)(O)	125.9630	0.000	1	125.9630	0.000	1	126.3262	0.588	15	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5]-4:O-1:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CC[5]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(O)	125.7277	0.912	3	125.7277	0.832	3	125.7277	0.832	3	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO)	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CCO){1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	C(N[5a]C[5a]N[5a])(CH3)(O)	127.2577	0.264	3	127.2577	0.070	3	127.2577	0.070	3	126.5254	1.137	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C(N[5a]C[5a]N[5a])(CCHH)(CHH)	129.6490	0.000	1	129.6490	0.000	1	129.6490	0.000	1	128.7010	0.474	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:N-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	129.1820	0.096	2	128.5825	0.397	8	128.5825	0.397	8	128.7010	0.474	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:N-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(CCHH)(NPtH)	128.3827	0.602	6	128.5825	0.397	8	128.5825	0.397	8	128.7010	0.474	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(COO){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(OC)(O)	128.4030	0.000	1	128.4030	0.000	1	128.4030	0.000	1	128.4030	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]C)(N[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCI)	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]C){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]C)(N[5a]N[5a]){2|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCI)	130.8220	0.448	2	130.8220	0.201	2	130.8220	0.201	2	130.8220	0.201	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CC[6a]O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a,6]N)(N[5a]C[5a,6])(CC[6a]O){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(NHH){1|H<1>,1|N<3>,2|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.0370	0.000	1	125.0370	0.000	1	125.0370	0.000	1	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CCH)(O)	129.3448	0.612	4	129.3448	0.374	4	129.3448	0.374	4	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	130.0425	1.406	2	130.0425	1.978	2	130.0425	1.978	2	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO)	C(N[5a]C[5a]N[5a])(CHH)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO){1|C<4>}	C(N[5a]C[5a]N[5a])(CHH)(H)	127.0750	0.000	1	127.0750	0.000	1	127.0750	0.000	1	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|H<1>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	125.9180	0.000	1	126.0370	0.028	2	126.0370	0.028	2	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[5a]O){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|C<4>}	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(O)	126.1560	0.000	1	126.0370	0.028	2	126.0370	0.028	2	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	127.9813	0.375	3	127.9813	0.141	3	127.9813	0.141	3	128.1226	3.011	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-2:	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	128.2130	0.000	1	128.2130	0.000	1	128.2130	0.000	1	128.2130	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]C){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	131.0010	0.000	1	131.0010	0.000	1	131.0010	0.000	1	130.3940	0.737	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:N-3:N-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CNN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(NHH)2	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CNN){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|N<3>}	C(N[5a]C[5a]N[5a])(NHH)2	129.7870	0.000	1	129.7870	0.000	1	129.7870	0.000	1	130.3940	0.737	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){1|I<1>,3|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CH3)(O)	129.2740	0.000	1	129.2740	0.000	1	129.2740	0.000	1	128.5983	1.135	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH)	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<2>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(NHH){1|S<2>}	C(N[5a]C[5a]N[5a])(CC[6a]CH)(O)	127.3700	0.000	1	127.3700	0.000	1	128.2605	1.586	2	128.5983	1.135	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H){1|C<4>}	C(N[5a]C[5a]N[5a])(CH3)(O)	129.1510	0.000	1	129.1510	0.000	1	128.2605	1.586	2	128.5983	1.135	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:3:	3:4:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCC)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(CCC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|H<1>,1|O<2>,3|C<3>}	C(N[5a]C[5a]N[5a])(CHHO)(CHH)	129.9130	0.000	1	129.9130	0.000	1	129.9130	0.000	1	129.9130	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN)	C(N[5a]C[5a]N[5a])(CCH)(H)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN){1|H<1>,2|C<3>}	C(N[5a]C[5a]N[5a])(CCH)(H)	126.7360	0.000	1	126.7360	0.000	1	126.7360	0.000	1	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	127.4343	0.987	3	127.4343	0.975	3	127.4296	0.636	7	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	127.4155	1.245	2	127.4155	1.551	2	127.4296	0.636	7	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	127.4365	0.562	2	127.4365	0.316	2	127.4296	0.636	7	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])(O)	129.7317	1.273	3	129.7317	1.621	3	129.7317	1.621	3	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5]C[5,6a]Si[5])(N[5a]C[5a]N[5a])(O)	131.6950	0.000	1	131.6950	0.000	1	131.6950	0.000	1	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(CN[5a]H)(H)	126.8970	0.000	1	126.8970	0.000	1	126.8970	0.000	1	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(CCH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(CCH)(O)	129.4437	0.793	3	129.4437	0.629	3	129.4437	0.629	3	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.4800	0.205	2	128.4800	0.042	2	129.3619	2.578	11	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|S<2>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.3700	0.000	1	128.3700	0.000	1	129.3619	2.578	11	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	131.0592	1.146	4	131.0592	1.313	4	129.3619	2.578	11	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	128.3535	1.106	4	128.3535	1.223	4	129.3619	2.578	11	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	128.0550	0.000	1	128.2345	0.064	2	128.4758	0.112	8	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|N<3>}	C(N[5a]C[5a]N[5a])(NC[6a]H)(O)	128.4140	0.000	1	128.2345	0.064	2	128.4758	0.112	8	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(NHN)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(NHN)(O)	128.5562	0.335	6	128.5562	0.112	6	128.4758	0.112	8	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:S-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CNS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(NHH)(S)	130.8075	0.186	2	130.8075	0.035	2	130.8075	0.035	2	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])2(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5a]O){2|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(CH3){1|Fe<10>,3|C<4>}	C(N[5a]C[5a]N[5a])2(O)	127.7880	0.000	1	127.7880	0.000	1	127.7880	0.000	1	128.8171	2.204	38	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:N-2:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(CHN)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(CHN)(NO)	128.5410	0.000	1	128.5410	0.000	1	128.6785	0.385	4	128.6785	0.385	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:N-2:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(CNO)(NO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(CNO)(NO)	128.7243	0.752	3	128.7243	0.566	3	128.6785	0.385	4	128.6785	0.385	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]C)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBrI)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]C){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	C(N[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBrI)	127.9590	0.000	1	127.9590	0.000	1	127.9590	0.000	1	127.5147	0.148	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5]-3:C-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]C)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CN[5]C){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(N[5]C[5]N[5])(CNN)	127.2925	0.021	2	127.2925	0.000	2	127.2925	0.000	2	127.5147	0.148	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(CCHH)(O)	128.3053	1.186	4	128.3053	1.405	4	128.3830	1.084	5	128.3830	1.084	5	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCO){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]N[5a])(CH3)(O)	128.6940	0.000	1	128.6940	0.000	1	128.3830	1.084	5	128.3830	1.084	5	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:2:3:	4:3:3:	3:4:1:	C[5a]-3:N[5a]-2:C-3:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(CCO)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(CCHH)(O)	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(CCO){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]C){2|H<1>,3|C<4>}	C(N[5a]C[5a]N[5a])(CCHH)(O)	131.2025	0.609	2	131.2025	0.371	2	131.2025	0.371	2	131.2025	0.371	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:2:	3:3:4:	3:3:3:	C-3:C[5a]-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a](CC[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	N[5a](CC[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	130.5377	0.155	3	130.5377	0.024	3	130.5377	0.024	3	130.5377	0.024	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(COO){2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	125.1075	1.696	2	125.1075	2.878	2	125.1075	2.878	2	126.5653	3.494	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	128.6640	0.000	1	127.7873	3.860	4	126.9697	3.921	6	126.5653	3.494	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	124.9050	0.000	1	127.7873	3.860	4	126.9697	3.921	6	126.5653	3.494	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(OC)(O)	128.7900	0.701	2	127.7873	3.860	4	126.9697	3.921	6	126.5653	3.494	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(OC[5])(O)	125.3345	0.066	2	125.3345	0.004	2	126.9697	3.921	6	126.5653	3.494	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:O-2:S-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(OC[6])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(OC[6])(S)	127.0550	0.000	1	127.0550	0.000	1	127.0550	0.000	1	126.5653	3.494	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	125.0590	0.000	1	125.0590	0.000	1	125.0590	0.000	1	126.0060	1.271	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NC[6])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(NC[6])(CH3)	125.7060	0.000	1	125.7060	0.000	1	126.4795	1.197	2	126.0060	1.271	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:2:4:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NC[6a])(CHHO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(NC[6a])(CHHO)	127.2530	0.000	1	127.2530	0.000	1	126.4795	1.197	2	126.0060	1.271	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	125.6880	2.947	2	125.6880	8.686	2	125.6880	8.686	2	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	126.7850	0.000	1	126.7850	0.000	1	126.7850	0.000	1	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CNO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	126.9860	0.422	3	126.9860	0.178	3	126.9860	0.178	3	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)	128.9465	0.261	2	128.9465	0.068	2	128.9465	0.068	2	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:F-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CHN)(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(CHN)(F)	127.6440	0.000	1	127.6440	0.000	1	127.6440	0.000	1	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NCH)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(NCH)(O)	122.8580	0.000	1	122.8580	0.000	1	122.8580	0.000	1	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[6]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	130.0140	0.000	1	130.0140	0.000	1	130.0140	0.000	1	127.0480	4.681	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	128.3450	0.000	1	128.3450	0.000	1	127.0545	3.331	2	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NHH)(NN)	125.7640	0.000	1	125.7640	0.000	1	127.0545	3.331	2	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5]-3:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	126.7935	0.350	2	126.7935	0.123	2	126.7935	0.123	2	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	127.9720	0.000	1	127.9720	0.000	1	126.0547	3.519	11	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	128.2760	0.000	1	128.2760	0.000	1	126.0547	3.519	11	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	C(N[5a]C[5a]2)(NCH)(NC)	124.7635	0.947	2	124.7635	0.896	2	126.0547	3.519	11	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	123.0690	0.259	2	123.0690	0.067	2	126.0547	3.519	11	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(NCH)(NC)	127.0667	0.270	4	127.0667	0.073	4	126.0547	3.519	11	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	126.4220	0.000	1	126.4220	0.000	1	126.0547	3.519	11	126.2865	2.923	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(CCC)	127.6520	0.000	1	127.6520	0.000	1	127.6520	0.000	1	126.5552	4.706	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	126.7790	0.000	1	126.7790	0.000	1	126.7790	0.000	1	126.5552	4.706	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CCH)(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C(N[5a]C[5a]2)(CCH)(COO)	127.3730	0.000	1	127.3730	0.000	1	127.2282	0.993	6	126.5552	4.706	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	125.3700	0.000	1	125.3700	0.000	1	127.2282	0.993	6	126.5552	4.706	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	127.6565	0.503	4	127.6565	0.253	4	127.2282	0.993	6	126.5552	4.706	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	121.1970	0.000	1	121.1970	0.000	1	121.1970	0.000	1	126.5552	4.706	9	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCO){2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	122.8658	0.460	4	122.8658	0.212	4	122.8658	0.212	4	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	127.1220	0.000	1	127.1220	0.000	1	127.2615	0.126	4	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	127.0020	0.000	1	127.0020	0.000	1	127.2615	0.126	4	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[3]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	127.4610	0.461	2	127.4610	0.213	2	127.2615	0.126	4	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:C[4]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O)	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O)	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[4]O){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(O[5a]C[5a,6a])(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]2H)(O)	127.0511	0.828	8	127.0511	0.685	8	127.0511	0.685	8	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:H-1:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H)	C(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	C(N[5a]C[5a]2)(CCHH)(H)	118.7270	0.000	1	118.7270	0.000	1	118.7270	0.000	1	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CCHN)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(CCHN)(O)	129.4800	0.000	1	129.4800	0.000	1	128.5605	1.691	2	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(CH3)(O)	127.6410	0.000	1	127.6410	0.000	1	128.5605	1.691	2	125.9351	7.107	19	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(CCCH)(CCH)	127.1740	0.000	1	127.1740	0.000	1	127.1740	0.000	1	126.8755	0.178	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:1:	3:4:3:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[3]-4:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	126.5770	0.000	1	126.5770	0.000	1	126.5770	0.000	1	126.8755	0.178	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:2:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	C(N[5a]C[5a]2)(H)2	124.5660	0.348	2	124.5660	0.121	2	124.5660	0.121	2	124.5660	0.121	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:2:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC)	127.0430	0.000	1	127.0430	0.000	1	127.0430	0.000	1	127.0430	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC)(H)	125.9530	0.000	1	125.9530	0.000	1	125.9530	0.000	1	127.1948	6.520	6	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(COO){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[5a]N[5a]2){5|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.0553	2.784	4	128.0553	7.752	4	128.0553	7.752	4	127.1948	6.520	6	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH)	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC[6a])(O)	124.9950	0.000	1	124.9950	0.000	1	124.9950	0.000	1	127.1948	6.520	6	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCH)(H)	127.5590	0.000	1	127.5590	0.000	1	127.5590	0.000	1	126.8520	0.544	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:P-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[5a]2)	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(PC[5a]2){2|H<1>}	C(N[5a]C[5a]2)(CHH)(H)	126.6163	0.695	3	126.6163	0.483	3	126.6163	0.483	3	126.8520	0.544	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)	127.3385	0.443	2	127.3385	0.197	2	127.3385	0.197	2	127.3385	0.197	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	C(N[5a]C[5a]2)(H)2	127.2670	0.000	1	127.2670	0.000	1	127.2670	0.000	1	127.2670	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C(N[5a]C[5a]2)(OC[5])(O)	128.7033	2.657	3	128.7033	7.062	3	128.7033	7.062	3	128.7033	7.062	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	127.1790	0.000	1	127.1790	0.000	1	127.1790	0.000	1	126.2578	0.404	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){2|H<1>}	C(N[5a]C[5a]2)(CHH)(H)	125.9507	0.200	3	125.9507	0.040	3	125.9507	0.040	3	126.2578	0.404	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(COO)(NN)	128.3440	1.138	2	128.3440	1.296	2	128.3440	1.296	2	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6]H)(NC[6])	127.8000	0.000	1	127.8000	0.000	1	127.6340	0.055	2	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CNN){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	127.4680	0.000	1	127.4680	0.000	1	127.6340	0.055	2	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	C(N[5a]C[5a]2)(NCH)(NC)	126.8710	0.000	1	126.8710	0.000	1	126.5795	1.074	6	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	127.3510	0.206	3	127.3510	0.042	3	126.5795	1.074	6	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	125.3770	0.000	1	125.3770	0.000	1	126.5795	1.074	6	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN){1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	125.1760	0.000	1	125.1760	0.000	1	126.5795	1.074	6	127.1433	1.333	10	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH){1|Cd<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	C(N[5a]C[5a]2)(H)2	123.7140	0.000	1	123.7140	0.000	1	125.0460	1.353	3	125.0460	1.353	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C(N[5a]C[5a]2)(H)2	125.7120	0.214	2	125.7120	0.046	2	125.0460	1.353	3	125.0460	1.353	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H){1|N<2>,1|N<3>,2|C<3>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	127.4820	0.000	1	127.4820	0.000	1	127.4420	0.003	2	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a]C[5a]H)(COO){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H){1|N<2>,1|N<3>,2|C<3>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	127.4020	0.000	1	127.4020	0.000	1	127.4420	0.003	2	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H)	C(N[5a]C[5a,6]C[5a])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]C[5a]H)(COO){1|H<1>,4|C<4>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H){2|C<4>}	C(N[5a]C[5a,6]C[5a])(OC)(O)	120.8120	0.000	1	120.8120	0.000	1	120.8120	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	121.7000	0.901	2	121.7000	0.812	2	121.7000	0.812	2	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:O-2:O-1:	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)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Cl)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(Cl){1|O<2>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.4250	0.000	1	124.4250	0.000	1	124.4250	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a])(H)	123.0870	0.000	1	123.0870	0.000	1	123.0870	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.4195	2.639	13	124.3481	6.629	17	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.1157	2.719	4	124.3481	6.629	17	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	120.2660	0.000	1	120.2660	0.000	1	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(H){2|C<3>,3|C<4>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	120.6740	0.037	2	120.6740	0.001	2	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.2740	0.000	1	124.2833	7.142	4	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.8910	0.000	1	124.2833	7.142	4	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|S<2>,2|C<3>,2|C<4>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	121.9840	0.300	2	124.2833	7.142	4	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	122.2410	0.000	1	123.1250	0.408	4	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.5935	0.029	2	123.1250	0.408	4	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.0720	0.000	1	123.1250	0.408	4	123.7559	6.243	28	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-2:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCH)	C[5a](N[5a]C[5a,6a]C)2(O)	C(N[5a]C[5a,6a]C[5a])(CC)(H)	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>}	C[5a](N[5a]C[5a,6a]C)2(O){1|C<3>,1|N<2>}	C(N[5a]C[5a,6a]C[5a])(CC)(H)	121.2930	0.000	1	121.2930	0.000	1	121.2930	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(COO)	C[5a](N[5a]C[5a,6a]C)2(O)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	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>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	127.6980	0.066	2	127.6980	0.004	2	127.6980	0.004	2	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:N[5a]-3:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C)(O){1|N<3>,3|C<3>}	C(N[5a]C[5a]2)(OC)(O)	120.8147	3.190	3	120.8147	10.175	3	120.8147	10.175	3	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6a])(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(N[5a]C[5a]2)(NC[6a])(O)	119.7720	0.000	1	119.7720	0.000	1	119.7720	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	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)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|B<3>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	123.5585	0.011	2	123.5585	0.000	2	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	124.2665	2.299	2	123.7744	6.179	5	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	123.4463	3.052	3	123.7744	6.179	5	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	121.6727	0.459	3	121.6727	0.211	3	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	119.9810	0.000	1	119.9810	0.000	1	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	C(N[5a]C[5a]2)(OC[5])(O)	125.0353	2.652	3	125.0353	7.035	3	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	125.2090	0.000	1	126.9615	6.143	2	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	128.7140	0.000	1	126.9615	6.143	2	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	124.5575	0.463	2	124.5575	0.215	2	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC[5])(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(OC[5])(O)	128.4545	0.111	2	128.4545	0.012	2	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]H)2(COO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]H)2(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	125.4490	3.557	4	125.4490	12.654	4	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|Br<1>,1|Si<4>}	C(N[5a]C[5a]2)(OC)(O)	121.9560	0.000	1	121.9560	0.000	1	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Sn)(C[5a]C[5a]H)(COO){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|Sn<4>,3|C<3>}	C(N[5a]C[5a]2)(OC)(O)	125.7100	0.000	1	125.7100	0.000	1	124.4424	7.522	26	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-2:S-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(OC[6])(S)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COS){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(OC[6])(S)	126.7040	0.000	1	126.7040	0.000	1	126.7040	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<3>,1|C<4>}	C(N[5a]C[5a]N[5a])(OC)(O)	122.9160	0.000	1	122.9160	0.000	1	124.7460	6.698	2	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){2|C<3>}	C(N[5a]C[5a]N[5a])(OC)(O)	126.5760	0.000	1	126.5760	0.000	1	124.7460	6.698	2	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:S-2:N-1:	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CNS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(SZn)(N)	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]O)(CNS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Zn<5>,1|C<4>}	C(N[5a]C[5a]N[5a])(SZn)(N)	129.0430	0.000	1	129.0430	0.000	1	129.0430	0.000	1	124.0475	7.794	72	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6])(CH3)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(NC[6])(CH3)	127.9050	0.000	1	127.9050	0.000	1	127.2485	0.862	2	127.2485	0.862	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:2:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6a])(CHHO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(NC[6a])(CHHO)	126.5920	0.000	1	126.5920	0.000	1	127.2485	0.862	2	127.2485	0.862	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(H)	130.1040	0.000	1	130.1040	0.000	1	127.6767	4.428	3	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CHH)(H)	126.5560	0.000	1	126.5560	0.000	1	127.6767	4.428	3	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CN[5a]H)(H)	126.3700	0.000	1	126.3700	0.000	1	127.6767	4.428	3	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	126.6180	0.361	2	126.6180	0.130	2	126.6180	0.130	2	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5]-3:H-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(H)	126.8230	0.000	1	126.8230	0.000	1	126.8230	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	125.8233	0.283	3	125.8233	0.080	3	125.8233	0.080	3	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.8770	0.939	4	125.8770	0.882	4	125.9802	0.932	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(O)	127.6350	0.000	1	127.6350	0.000	1	125.9802	0.932	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.7110	0.000	1	125.7110	0.000	1	125.9802	0.932	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.7370	0.940	4	125.7370	0.883	4	125.9802	0.932	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NCH)(O)	126.5340	0.000	1	126.5340	0.000	1	126.5340	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:O-1:	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)	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCC)(O)	125.5270	0.000	1	125.5270	0.000	1	125.5270	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CNO){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NHO)(O)	126.2090	0.000	1	126.2090	0.000	1	126.2090	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:C-3:H-1:	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)	C(N[5a]C[5a]2)(CCO)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]C)(Cl){1|Br<1>,1|C<3>}	C(N[5a]C[5a]2)(CCO)(H)	124.6610	0.000	1	124.6610	0.000	1	124.6610	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	124.1010	0.000	1	122.8565	3.098	2	123.8488	3.279	6	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	121.6120	0.000	1	122.8565	3.098	2	123.8488	3.279	6	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	126.3010	0.000	1	126.3010	0.000	1	123.8488	3.279	6	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]2)(O)	124.6085	0.460	2	124.6085	0.212	2	123.8488	3.279	6	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	121.8620	0.000	1	121.8620	0.000	1	123.8488	3.279	6	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:F-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CHN)(F)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCF){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CHN)(F)	126.1560	0.000	1	126.1560	0.000	1	126.1560	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	C(N[5a]C[5a]2)(CHH)(H)	127.3697	0.862	3	127.3697	0.744	3	126.6050	1.525	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CHH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CCH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	C(N[5a]C[5a]2)(CHH)(H)	126.7457	0.545	3	126.7457	0.297	3	126.6050	1.525	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]H)2(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CCH)(H)	N[5a](C[5a]C[5a]H)2(CCH){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C(N[5a]C[5a]2)(CCH)(H)	125.9260	1.632	4	125.9260	2.662	4	126.6050	1.525	10	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C(N[5a]C[5a]2)(NC[6a]H)(O)	117.1420	0.000	1	117.1420	0.000	1	124.3164	24.664	5	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C(N[5a]C[5a]2)(NHH)(O)	125.5220	0.000	1	125.5220	0.000	1	124.3164	24.664	5	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	C(N[5a]C[5a]2)(NHH)(O)	125.2810	0.000	1	125.2810	0.000	1	124.3164	24.664	5	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NCH)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(NCH)(O)	130.8360	0.000	1	130.8360	0.000	1	124.3164	24.664	5	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C(N[5a]C[5a]2)(NC[6a]H)(O)	122.8010	0.000	1	122.8010	0.000	1	124.3164	24.664	5	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[6]-3:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[6]O){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(N[6]C[6]2)(O)	123.2340	0.000	1	123.2340	0.000	1	123.2340	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:O-1:	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)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CNO){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]C)(O){1|H<1>,3|C<3>}	C(N[5a]C[5a]2)(NC[6a]H)(O)	128.1180	0.000	1	128.1180	0.000	1	128.1180	0.000	1	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:S-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	C(N[5a]C[5a]N[5a])(NHH)(S)	129.6790	0.000	1	129.6790	0.000	1	129.4705	0.087	2	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:S-1:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(NHH)(S)	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<3>,1|H<1>}	C(N[5a]C[5a]N[5a])(NHH)(S)	129.2620	0.000	1	129.2620	0.000	1	129.4705	0.087	2	125.9279	5.006	49	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:C-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]H)(CC)	125.4250	0.000	1	125.4250	0.000	1	125.4250	0.000	1	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]O)(NC[6a])	125.0240	0.000	1	125.0240	0.000	1	125.0240	0.000	1	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:N-2:	N[5a](C[5a]C[5a]H)2(CCN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CClH)(NC)	N[5a](C[5a]C[5a]H)2(CCN){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C(N[5a]C[5a]2)(CClH)(NC)	126.1148	0.991	4	126.1148	0.982	4	126.1148	0.982	4	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5]-3:C-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]C){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(C[5]S[5]2)(CN)	127.5025	0.805	2	127.5025	0.649	2	127.5025	0.649	2	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	127.1300	0.000	1	127.1300	0.000	1	126.7072	0.119	6	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(NCH)(NC)	126.6197	0.356	4	126.6197	0.127	4	126.7072	0.119	6	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CNN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	126.6340	0.000	1	126.6340	0.000	1	126.7072	0.119	6	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:O-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6a]Al)(OAl)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C(N[5a]C[5a]2)(NC[6a]Al)(OAl)	123.3460	0.000	1	123.3460	0.000	1	123.3460	0.000	1	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:S-2:	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(NHH)(SRu)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<3>}	C(N[5a]C[5a]N[5a])(NHH)(SRu)	127.5450	0.000	1	128.3370	1.255	2	128.3370	1.255	2	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-3:S-2:	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(NHH)(SRu)	N[5a](N[5a]C[5a]Ru)(C[5a]C[5a]O)(CNS){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<4>}	C(N[5a]C[5a]N[5a])(NHH)(SRu)	129.1290	0.000	1	128.3370	1.255	2	128.3370	1.255	2	126.4809	1.771	17	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]C[5]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(C[6a]C[6a]2)	124.9745	0.400	2	124.9745	0.160	2	124.9745	0.160	2	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[6a]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[6a]H)	124.0230	0.000	1	124.0230	0.000	1	123.2310	0.622	3	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]C)	C[5a](N[5a]C[5a,6a]C)2(O)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	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>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHS)	122.8350	0.550	2	122.8350	0.303	2	123.2310	0.622	3	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]H)	124.5440	0.000	1	124.5440	0.000	1	124.5440	0.000	1	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CC[5a]H)(CC[6a]O)	127.5380	0.000	1	127.5380	0.000	1	125.8592	0.821	6	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CCH)(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CCH)(COO)	125.7780	0.000	1	125.7780	0.000	1	125.8592	0.821	6	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CC[6a]H)(CC[6a]O)	125.4597	0.462	4	125.4597	0.213	4	125.8592	0.821	6	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN[5a]C){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]N[5a])(N[5a]C[5a]2)(CC[6a]H)	126.7060	0.000	1	126.7060	0.000	1	126.7060	0.000	1	125.0805	1.863	13	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:C-4:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(CCN){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	C(N[5a]C[5a,6]C[5a])(NPdH)(CH3)	124.5690	0.291	2	124.5690	0.085	2	124.5690	0.085	2	126.8447	15.578	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:C-4:	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)(CCN)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(NC[6a]Ir)(CH3)	N[5a](C[5a]N[5a]Ir)(C[5a]C[5a]H)(CCN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>}	C(N[5a]C[5a]2)(NC[6a]Ir)(CH3)	131.3960	0.000	1	131.3960	0.000	1	131.3960	0.000	1	126.8447	15.578	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	125.7440	0.000	1	125.9982	0.090	4	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	126.0830	0.303	3	125.9982	0.090	4	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	126.4115	0.151	2	126.4115	0.023	2	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	124.6065	0.177	2	124.6065	0.032	2	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	126.7400	0.000	1	126.7400	0.000	1	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CC)(O)	127.6900	0.000	1	127.6900	0.000	1	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	121.1929	0.337	11	121.1929	0.114	11	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	128.8870	0.000	1	128.8870	0.000	1	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	125.9747	0.382	3	125.9747	0.146	3	124.0157	7.228	25	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[4]-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[4]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[4]C[4]N[4]C)(O)	126.5600	0.000	1	126.5600	0.000	1	126.5600	0.000	1	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	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>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	127.3720	0.000	1	127.3720	0.000	1	127.3720	0.000	1	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	C(N[5a]C[5a]2)(CCHH)(O)	127.4930	0.000	1	127.4930	0.000	1	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CCHN)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CCHN)(O)	124.3860	0.000	1	124.3860	0.000	1	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CH3)(O)	125.8170	0.000	1	125.8170	0.000	1	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|O<1>}	C(N[5a]C[5a]2)(CH3)(O)	121.5025	0.161	2	121.5025	0.026	2	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)2(CCO)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CC[6a]HH)(O)	N[5a](C[5a]C[5a]H)2(CCO){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(N[5a]C[5a]2)(CC[6a]HH)(O)	126.0245	3.997	2	126.0245	15.978	2	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)2(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C(N[5a]C[5a]2)(CCHH)(O)	125.8111	2.484	8	125.8111	6.168	8	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)2(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CC[6a]CC)(O)	N[5a](C[5a]C[5a]H)2(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C(N[5a]C[5a]2)(CC[6a]CC)(O)	125.8665	6.189	2	125.8665	38.308	2	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	C(N[5a]C[5a]2)(CH3)(O)	126.7040	0.000	1	126.7040	0.000	1	125.4264	8.100	18	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:H-1:	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)	C(N[5a]C[5a]2)(CCHH)(H)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CCH){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]C)(O){1|H<1>,2|C<3>}	C(N[5a]C[5a]2)(CCHH)(H)	127.9970	0.000	1	127.9970	0.000	1	127.9970	0.000	1	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO)	C[5a](N[5a]C[5a]C)2(O)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CCO){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C)2(O){2|H<1>}	C(N[5a]C[5a]2)(CH3)(O)	128.1265	0.589	2	128.1265	0.347	2	128.1265	0.347	2	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CH3)(O)	123.3920	1.273	4	123.3920	1.620	4	123.3920	1.620	4	124.8042	7.624	52	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(OFe)	124.9070	0.622	2	124.9070	0.387	2	124.9070	0.387	2	124.9070	0.387	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O)	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	124.1310	0.000	1	124.1310	0.000	1	123.9340	0.108	3	124.9952	2.262	5	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CCC)	C[5a](N[5a]C[5a,6a]C)2(O)	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	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>}	C[5a](N[5a]C[5a,6a]C)2(O){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(CHH)	123.8355	0.397	2	123.8355	0.157	2	123.9340	0.108	3	124.9952	2.262	5	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(CCCH)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(CCCH)(CCH)	126.1480	0.000	1	126.1480	0.000	1	126.1480	0.000	1	124.9952	2.262	5	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[3]-4:C-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	127.0260	0.000	1	127.0260	0.000	1	127.0260	0.000	1	124.9952	2.262	5	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C(N[5a]C[5a]2)(OC)(O)	130.0630	0.000	1	130.0630	0.000	1	130.0630	0.000	1	130.0630	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	131.0680	0.000	1	131.0680	0.000	1	131.0680	0.000	1	128.5375	12.807	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:F-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]2)(CCF)(F)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,4|C<3>}	C(N[5a]C[5a]2)(CCF)(F)	126.0070	0.000	1	126.0070	0.000	1	126.0070	0.000	1	128.5375	12.807	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	C(N[5a]C[5a]2)(CCHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	C(N[5a]C[5a]2)(CCHH)(O)	125.2400	0.000	1	125.2400	0.000	1	125.2400	0.000	1	126.0450	1.261	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CCO){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>,3|C<3>}	C(N[5a]C[5a]2)(CH3)(O)	127.3280	0.000	1	127.3280	0.000	1	127.3280	0.000	1	126.0450	1.261	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a])	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|N<3>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]C)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	C(N[5a]C[5a]2)(CH3)(O)	125.5670	0.000	1	125.5670	0.000	1	125.5670	0.000	1	126.0450	1.261	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:2:	3:4:3:	C[5a,6a]-3:C[5a]-3:C-3:	N[5]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-4:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC)	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a])	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(CCC){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]C)(N[5a]C[5a,6a]){1|C<4>,2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2H)(CCC)	128.6460	0.000	1	128.6460	0.000	1	128.6460	0.000	1	128.6460	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CHH){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	C(N[5a]C[5a]2)(H)2	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	126.2825	1.396	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:C[5a]-3:C-3:	N[5a]-3:N[5a]-3:N-3:	N[5a]-3:H-1:H-1:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH)	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH)	C(N[5a]C[5a]2)(H)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CHH){1|Cd<4>,1|O<1>}	C[5a](N[5a]C[5a]Cd)(N[5a]C[5a]C)(NHH){1|H<1>,1|O<1>}	C(N[5a]C[5a]2)(H)2	127.1180	0.000	1	127.1180	0.000	1	127.1180	0.000	1	126.2825	1.396	2	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	125.6790	0.000	1	125.6790	0.000	1	125.6790	0.000	1	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,5a]C[5a])(OC)(O)	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C[6a])(COO){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	C(N[5a]C[5a,5a]C[5a])(OC)(O)	131.8400	0.000	1	131.8400	0.000	1	131.8400	0.000	1	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	127.8990	0.000	1	127.8990	0.000	1	126.3388	5.271	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.0140	0.000	1	126.0140	0.000	1	126.3388	5.271	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.2200	0.000	1	123.2200	0.000	1	126.3388	5.271	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.2220	0.000	1	128.2220	0.000	1	126.3388	5.271	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[5]C[5]N[5])	C(N[5a]C[5a,6a]C[5a])(OC)(O)	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[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>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.4423	3.708	3	123.4423	13.750	3	123.4423	13.750	3	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	127.9170	0.000	1	127.2997	5.196	3	127.5480	3.711	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.9910	3.134	2	127.2997	5.196	3	127.5480	3.711	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|H<1>,1|P<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	128.2930	0.000	1	128.2930	0.000	1	127.5480	3.711	4	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.2880	3.744	3	126.2880	14.015	3	126.2880	14.015	3	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|H<1>,1|N<3>,2|O<1>,3|C<3>}	C(N[5a]C[5a]2)(OC)(O)	127.3330	0.000	1	126.9173	7.368	3	126.9173	7.368	3	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(COO){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|H<1>,2|O<1>,3|C<3>}	C(N[5a]C[5a]2)(OC)(O)	126.7095	3.805	2	126.9173	7.368	3	126.9173	7.368	3	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|I<1>,2|C<3>,3|H<1>}	C(N[5a]C[5a]2)(OC)(O)	130.1920	0.000	1	129.2287	0.741	3	129.2287	0.741	3	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C(N[5a]C[5a]2)(OC)(O)	128.7470	0.301	2	129.2287	0.741	3	129.2287	0.741	3	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:B-3:	N[5a]-3:O-2:O-1:	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)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]B)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO){2|H<1>}	C(N[5a]C[5a]2)(OC)(O)	127.1805	0.243	2	127.1805	0.059	2	127.1805	0.059	2	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	C(N[5a]C[5a]2)(OC)(O)	125.9795	2.036	2	125.9795	4.144	2	125.9795	4.144	2	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(COO){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(NHS){3|C<3>}	C(N[5a]C[5a]2)(OC)(O)	122.9050	0.000	1	122.9050	0.000	1	122.9050	0.000	1	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C(N[5a]C[5a]2)(OC)(O)	129.9350	0.000	1	129.9350	0.000	1	129.9350	0.000	1	126.7805	7.838	28	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	128.2220	0.000	1	128.2220	0.000	1	128.2220	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(N[5]C[5]2)(O)	132.5340	0.000	1	132.5340	0.000	1	132.5340	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCH)(O)	124.1890	0.000	1	124.1890	0.000	1	124.1890	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.2680	0.000	1	128.2680	0.000	1	128.2680	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CNO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	124.4170	0.000	1	124.4170	0.000	1	127.1147	5.493	3	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(O)	128.4635	0.265	2	128.4635	0.070	2	127.1147	5.493	3	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	127.9590	0.000	1	127.9590	0.000	1	127.9590	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(CNO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,4|H<1>}	C(N[5a]C[5a]2)(NHH)(O)	125.2990	0.000	1	125.2990	0.000	1	125.2990	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a](C[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	N[5a](C[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)	122.7250	0.010	2	122.7250	0.000	2	122.7250	0.000	2	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	126.7170	0.000	1	126.7170	0.000	1	126.7170	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-3:F-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	C(N[5a]C[5a]2)(CCF)(F)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF){3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	C(N[5a]C[5a]2)(CCF)(F)	126.0040	0.000	1	126.0040	0.000	1	126.0040	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	C(N[5a]C[5a]2)(CCO)(H)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	C(N[5a]C[5a]2)(CCO)(H)	126.9210	0.000	1	126.9210	0.000	1	126.9210	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	C(N[5a]C[5a]2)(NC[6a]H)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	C(N[5a]C[5a]2)(NC[6a]H)(O)	134.4130	0.000	1	134.4130	0.000	1	134.4130	0.000	1	127.1547	10.621	15	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNN){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(NC[6a])	123.8920	0.099	2	123.8920	0.010	2	123.8920	0.010	2	126.9341	6.586	7	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[6]-3:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CN[6]N){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(N[6]C[6]2)(NC[6a])	125.3310	0.000	1	125.3310	0.000	1	125.3310	0.000	1	126.9341	6.586	7	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C(N[5a]C[5a]2)(NCH)(NC)	128.3545	1.132	2	128.3545	1.282	2	128.8560	1.217	4	126.9341	6.586	7	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNN){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	129.3575	1.167	2	129.3575	1.363	2	128.8560	1.217	4	126.9341	6.586	7	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]2)(CC[6a]O)	127.0740	0.000	1	127.0740	0.000	1	127.0740	0.000	1	125.9000	1.101	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C[6a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHN)	125.3130	0.368	2	125.3130	0.135	2	125.3130	0.135	2	125.9000	1.101	3	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	128.4250	0.000	1	128.4250	0.000	1	128.4250	0.000	1	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NSS){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	123.1570	0.000	1	123.1570	0.000	1	125.2633	8.638	3	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS)	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(CCO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CH3)(O)	126.3165	3.259	2	126.3165	10.621	2	125.2633	8.638	3	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	130.6515	0.050	2	130.6515	0.003	2	130.6515	0.003	2	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C(N[5a]C[5a]2)(CH3)(O)	126.5400	0.000	1	126.5400	0.000	1	125.9790	1.136	4	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|N<3>,4|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,3|C<3>}	C(N[5a]C[5a]2)(CH3)(O)	127.1680	0.000	1	127.1680	0.000	1	125.9790	1.136	4	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])2(CCO)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])2(CCO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	C(N[5a]C[5a]2)(CH3)(O)	125.3770	0.000	1	125.3770	0.000	1	125.9790	1.136	4	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])2(CCO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])2(CCO){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	C(N[5a]C[5a]2)(CH3)(O)	124.8310	0.000	1	124.8310	0.000	1	125.9790	1.136	4	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	C(N[5a]C[5a]2)(CH3)(O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	C(N[5a]C[5a]2)(CH3)(O)	124.4660	0.000	1	124.4660	0.000	1	124.4660	0.000	1	126.7182	6.815	11	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:N-2:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	124.8430	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	129.3690	0.000	1	129.3690	0.000	1	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.9360	0.000	1	124.9360	0.000	1	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.3380	0.000	1	124.3380	0.000	1	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	122.4080	0.000	1	122.4080	0.000	1	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.7860	0.000	1	123.7860	0.000	1	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	129.4688	0.564	5	129.4688	0.318	5	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	123.9560	0.000	1	123.9560	0.000	1	126.9215	8.932	11	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]2C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(C[5]C[5]2C){1|N<4>,2|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	130.2880	0.000	1	130.2880	0.000	1	127.4115	16.549	2	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(COO){1|C<4>,3|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	124.5350	0.000	1	124.5350	0.000	1	127.4115	16.549	2	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6]C[6]2H)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(COO){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	129.4210	0.338	2	129.4210	0.114	2	129.4210	0.114	2	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Si-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	121.6910	0.000	1	121.6910	0.000	1	121.6910	0.000	1	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	C(N[5a]C[5a]2)(NC[6a])(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	C(N[5a]C[5a]2)(NC[6a])(O)	131.9490	0.000	1	131.9490	0.000	1	131.9490	0.000	1	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	C(N[5a]C[5a]2)(OC)(O)	131.3400	0.000	1	131.3400	0.000	1	127.7730	9.695	3	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	C(N[5a]C[5a]2)(OC)(O)	125.9895	0.552	2	125.9895	0.305	2	127.7730	9.695	3	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:Si-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3)	C(N[5a]C[5a]2)(OC)(O)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3){1|Br<1>,1|H<1>}	C(N[5a]C[5a]2)(OC)(O)	126.2810	0.000	1	126.2810	0.000	1	126.2810	0.000	1	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CC[6a]HH)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(COO){1|C<4>,1|O<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CC[6a]HH){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(OC)(O)	125.7020	0.000	1	125.7020	0.000	1	125.7020	0.000	1	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(OC)(O)	123.0660	0.000	1	123.0660	0.000	1	123.0660	0.000	1	127.0352	9.528	23	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.2810	2.227	15	126.2810	4.962	15	126.2810	4.962	15	126.7253	6.450	18	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:C[6a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]N[5]C)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(CC[6a]O){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]N[5]C){1|C<4>,2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(O)	131.5090	0.000	1	131.5090	0.000	1	131.5090	0.000	1	126.7253	6.450	18	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN){2|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(O)	130.1730	0.000	1	130.1730	0.000	1	130.1730	0.000	1	126.7253	6.450	18	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:O-1:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	C(N[5a]C[5a]2)(NHH)(O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|H<1>}	C(N[5a]C[5a]2)(NHH)(O)	125.1580	0.000	1	125.1580	0.000	1	125.1580	0.000	1	126.7253	6.450	18	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(N[5a]C[5a]2)(NCH)(NC)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]2)(NCH)(NC)	125.4230	0.000	1	125.4230	0.000	1	125.0997	0.985	7	125.4331	1.734	8	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	125.1910	0.211	3	125.1910	0.045	3	125.0997	0.985	7	125.4331	1.734	8	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	126.6450	0.000	1	126.6450	0.000	1	125.0997	0.985	7	125.4331	1.734	8	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|H<1>}	C(N[5a]C[5a]2)(NC[6]H)(NC[6])	124.7390	0.000	1	124.7390	0.000	1	125.0997	0.985	7	125.4331	1.734	8	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:N-2:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNN){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|H<1>}	C(N[5a]C[5a]2)(NC[6a]H)(NC[6a])	123.3180	0.000	1	123.3180	0.000	1	125.0997	0.985	7	125.4331	1.734	8	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N-3:O-2:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	C(N[5a]C[5a]2)(NC[6a]Al)(OAl)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	C(N[5a]C[5a]2)(NC[6a]Al)(OAl)	127.7670	0.000	1	127.7670	0.000	1	127.7670	0.000	1	125.4331	1.734	8	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH)	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	C(C[6a]C[6a]2)(N[5a]C[5a]2)(CC[6a]H)	126.6840	0.000	1	126.6840	0.000	1	126.6840	0.000	1	126.6840	0.000	1	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CCHH)(O)	124.2760	0.000	1	124.2760	0.000	1	124.5558	1.499	4	124.5558	1.499	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	123.9155	1.080	2	123.9155	1.166	2	124.5558	1.499	4	124.5558	1.499	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP2_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN)	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCO){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC3)(O)	126.1160	0.000	1	126.1160	0.000	1	124.5558	1.499	4	124.5558	1.499	4	126.6108	7.160	664	126.4583	7.573	1145
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]C){1|C<4>,3|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	126.9390	0.000	1	126.9390	0.000	1	126.9390	0.000	1	126.9390	0.000	1	124.2565	14.392	2	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]C){2|C<4>,3|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	121.5740	0.000	1	121.5740	0.000	1	121.5740	0.000	1	121.5740	0.000	1	124.2565	14.392	2	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:2:3:	3:2:3:	3:3:1:	C[5a,6a]-3:O[5a]-2:C-3:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a]-3:C-3:H-1:	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CCH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(N[5a]O[5a]C)	C(N[5a]C[5a,6a]O[5a])(CCH)(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(O[5a]C[5a])(CCH){1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a])(N[5a]O[5a]C){1|H<1>,1|O<1>,2|C<3>}	C(N[5a]C[5a,6a]O[5a])(CCH)(H)	130.3320	0.000	1	130.3320	0.000	1	130.3320	0.000	1	130.3320	0.000	1	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	120.9180	0.000	1	120.9180	0.000	1	120.9180	0.000	1	122.3913	8.555	6	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(COO){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(N[5a]C[5a,6a]C[5a,6])(OC)(O)	126.5070	0.000	1	126.5070	0.000	1	126.5070	0.000	1	122.3913	8.555	6	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	125.0140	0.000	1	125.0140	0.000	1	123.8280	2.813	2	122.3913	8.555	6	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(OC)(O)	122.6420	0.000	1	122.6420	0.000	1	123.8280	2.813	2	122.3913	8.555	6	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	119.6335	1.231	2	119.6335	1.516	2	119.6335	1.516	2	122.3913	8.555	6	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	114.2130	0.000	1	114.2130	0.000	1	114.2130	0.000	1	114.2130	0.000	1	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	121.9830	0.000	1	121.9830	0.000	1	121.9830	0.000	1	121.9830	0.000	1	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(N[5a]C[5a,6a]2)(CCHH)(O)	126.5450	0.000	1	126.5450	0.000	1	124.3665	9.492	2	125.7182	5.600	4	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]N)	C(N[5a]C[5a,6a]2)(CCHH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CCO){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(C[6a]C[6a]N){1|H<1>,4|C<3>}	C(N[5a]C[5a,6a]2)(CCHH)(O)	122.1880	0.000	1	122.1880	0.000	1	124.3665	9.492	2	125.7182	5.600	4	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,4|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	127.0700	0.007	2	127.0700	0.000	2	127.0700	0.000	2	125.7182	5.600	4	123.3653	18.469	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(CHH)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CHH)(O)	125.6700	0.000	1	125.6700	0.000	1	125.6700	0.000	1	125.6700	0.000	1	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C(N[5a]C[5a,6a]C[5a])(CC[6a]CH)(O)	120.7880	0.253	2	120.7880	0.064	2	120.7880	0.064	2	121.4710	1.432	3	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-4:O-1:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O)	C(N[5a]C[5a]N[5a])(CH3)(O)	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(CCO){1|C<3>,1|O<1>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]C)(O){1|O<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CH3)(O)	122.8370	0.000	1	122.8370	0.000	1	122.8370	0.000	1	121.4710	1.432	3	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(OC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	C(N[5a]C[5a,6a]C[5a])(OC)(O)	126.5585	0.455	2	126.5585	0.207	2	126.5585	0.207	2	124.2680	15.843	3	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-2:O-1:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(OC)(O)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(OC)(O)	119.6870	0.000	1	119.6870	0.000	1	119.6870	0.000	1	124.2680	15.843	3	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:2:4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-2:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCN){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	124.4050	0.000	1	124.4050	0.000	1	124.4050	0.000	1	124.4050	0.000	1	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(N[5a]C[5a,6a]C[5a])(NCC)(O)	124.4960	0.000	1	124.4960	0.000	1	124.4960	0.000	1	124.4960	0.000	1	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CBrHH)(CHH)	124.0300	0.000	1	124.0300	0.000	1	123.4655	0.637	2	123.4655	0.637	2	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:3:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C)	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCC){1|O<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	C(N[5a]C[5a]N[5a])(CHHS)(CHH)	122.9010	0.000	1	122.9010	0.000	1	123.4655	0.637	2	123.4655	0.637	2	123.4678	4.668	13	123.4765	10.867	28
813	727	930	0:SP3_SP2_SP2	N[5a]	C[5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:O-2:O-1:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	C(N[5a]C[5a]N[5a])(OC[6a])(O)	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	C(N[5a]C[5a]N[5a])(OC[6a])(O)	123.1810	0.000	2	123.1810	0.000	2	123.1810	0.000	2	123.1810	0.000	2	123.4678	4.668	13	123.4765	10.867	28
813	727	931	0:SP2_SP2_SPD5	N[5,5a]	C[5a]	Si[5,5]	5:3:3:	3:3:1:	3:3:3:2:4:	Si[5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:N[5,5]-3:C[6a]-3:O[5]-2:C-4:	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[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H)	Si[5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(O[5]C[5,6a])(CH3)	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[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	Si[5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(O[5]C[5,6a])(CH3){4|H<1>,6|C<3>}	137.7795	0.149	2	137.7795	0.022	2	137.7795	0.022	2	137.7795	0.022	2	137.7795	0.022	2	130.0785	37.623	6
813	727	931	0:SP2_SP2_SPD5	N[5a]	C[5a,6a]	Si[5,6]	5:3:3:	3:3:3:	3:3:3:2:2:	Si[5,6]-5:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5,6]-3:C[6a]-3:O[5]-2:O[6]-2:	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)	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H)	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])	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>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(N[5a]Si[5,6]C[5a])(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6]){1|N<3>,2|H<1>,2|O<1>,2|O<2>,6|C<3>}	127.3560	1.154	2	127.3560	1.332	2	127.3560	1.332	2	127.3560	1.332	2	127.3560	1.332	2	130.0785	37.623	6
813	727	931	0:SP2_SP2_SPD5	N[5a]	C[5a]	Si[5,6]	5:3:3:	3:2:1:	3:3:3:2:2:	Si[5,6]-5:C[5a,6a]-3:C[5a]-3:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:N[5,6]-3:C[6a]-3:O[5]-2:O[6]-2:	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)	C[5a](N[5a]C[5a,6a]Si[5,6])(O[5a]C[5a,6a])(O)	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6])	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>}	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>}	Si[5,6](N[5a]C[5a,6a]C[5a])(N[5,6]C[5,6a]C[6])(C[6a]C[6a]2)(O[5]C[5,6a])(O[6]C[5,6]){1|N<3>,2|H<1>,2|O<1>,2|O<2>,6|C<3>}	125.1000	1.937	2	125.1000	3.754	2	125.1000	3.754	2	125.1000	3.754	2	125.1000	3.754	2	130.0785	37.623	6
813	727	931	5:SP2_SP2_SPD5	N[5,5a]	C[5,5a]	Si[5,5]	5:3:3:	3:3:3:	3:3:3:2:4:	Si[5,5]-5:C[5,5a]-3:C[5a]-3:	N[5,5a]-3:C[5]-3:C[5a]-3:	N[5,5a]-3:N[5,5]-3:C[6a]-3:O[5]-2:C-4:	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[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	Si[5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(O[5]C[5,6a])(CH3)	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[5,5a](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>}	Si[5,5](N[5,5a]C[5,5a]C[5a])(N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(O[5]C[5,6a])(CH3){4|H<1>,6|C<3>}	115.6820	0.294	2	115.6820	0.087	2	115.6820	0.087	2	115.6820	0.087	2	115.6820	0.087	2	115.6820	0.087	2
813	727	934	6:SP2_SP2_SPD5	N[5a,6,6]	C[5a,6]	Si[3x6]	5:3:3:	3:3:3:	3:3:2:2:2:	Si[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:O[6]-2:O[6]-2:O-2:	N[5a,6,6](Si[3x6]N[5a,6,6]O[6]2O)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6])	N[5a,6,6](Si[3x6]N[5a,6,6]O[6]2O)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>,3|O<2>}	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6]){9|C<3>}	125.5550	0.720	2	125.5550	0.518	2	125.5550	0.518	2	125.5365	0.675	4	125.4274	6.254	8	125.4274	6.254	8
813	727	934	6:SP2_SP2_SPD5	N[5a,6,6]	C[5a,6]	Si[3x6]	5:3:3:	3:3:3:	3:3:2:2:2:	Si[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:O[6]-2:O[6]-2:O-2:	N[5a,6,6](Si[3x6]N[5a,6,6]O[6]2O)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6])	N[5a,6,6](Si[3x6]N[5a,6,6]O[6]2O)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|O<2>,4|C<3>}	Si[3x6](N[5a,6,6]C[5a,6]2)2(O[6]C[6,6a])2(OSi[3x6]){9|C<3>}	125.5180	1.228	2	125.5180	1.507	2	125.5180	1.507	2	125.5365	0.675	4	125.4274	6.254	8	125.4274	6.254	8
813	727	934	6:SP2_SP2_SPD5	N[5a,6,6]	C[5a,6]	Si[3x6]	5:3:3:	3:3:3:	3:3:3:2:2:	Si[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:C[6a]-3:O[6]-2:O[6]-2:	N[5a,6,6](Si[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	Si[3x6](N[5a,6,6]C[5a,6]2)2(C[6a]C[6a]2)(O[6]C[6,6a])2	N[5a,6,6](Si[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,4|C<3>}	Si[3x6](N[5a,6,6]C[5a,6]2)2(C[6a]C[6a]2)(O[6]C[6,6a])2{11|C<3>,2|H<1>}	122.5685	3.326	2	122.5685	11.059	2	122.5685	11.059	2	125.3183	13.884	4	125.4274	6.254	8	125.4274	6.254	8
813	727	934	6:SP2_SP2_SPD5	N[5a,6,6]	C[5a,6]	Si[3x6]	5:3:3:	3:3:3:	3:3:3:2:2:	Si[3x6]-5:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:C[6a]-3:O[6]-2:O[6]-2:	N[5a,6,6](Si[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6])	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	Si[3x6](N[5a,6,6]C[5a,6]2)2(C[6a]C[6a]2)(O[6]C[6,6a])2	N[5a,6,6](Si[3x6]N[5a,6,6]C[6a]O[6]2)(C[5a,6]C[6,6a]C[5a])(C[5a,6]C[5a]C[6]){2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,5|C<3>}	Si[3x6](N[5a,6,6]C[5a,6]2)2(C[6a]C[6a]2)(O[6]C[6,6a])2{11|C<3>,2|H<1>}	128.0680	0.591	2	128.0680	0.349	2	128.0680	0.349	2	125.3183	13.884	4	125.4274	6.254	8	125.4274	6.254	8
813	727	935	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[4x6]	6:3:3:	3:3:3:	3:3:3:3:3:2:	P[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C[6a]-3:O-2:	N[5a,6,6](P[4x6]N[5a,6,6]3C[6a]O)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	P[4x6](N[5a,6,6]C[5a,6]2)4(C[6a]C[6a]2)(OH)	N[5a,6,6](P[4x6]N[5a,6,6]3C[6a]O)(C[5a,6]C[5a]C[6])2{2|C<4>,2|H<1>,8|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|C<4>,1|O<2>,3|C<3>,3|N<3>}	P[4x6](N[5a,6,6]C[5a,6]2)4(C[6a]C[6a]2)(OH){14|C<3>,2|H<1>}	126.7320	0.776	8	126.7320	0.602	8	126.7320	0.602	8	126.7320	0.602	8	126.8369	0.452	16	126.8369	0.452	16
813	727	935	6:SP2_SP2_SPD6	N[5a,6,6]	C[5a,6]	P[4x6]	6:3:3:	3:3:3:	3:3:3:3:4:2:	P[4x6]-6:C[5a,6]-3:C[5a,6]-3:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:N[5a,6,6]-3:C-4:O-2:	N[5a,6,6](P[4x6]N[5a,6,6]3CO)(C[5a,6]C[5a]C[6])2	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C)	P[4x6](N[5a,6,6]C[5a,6]2)4(CCHH)(OH)	N[5a,6,6](P[4x6]N[5a,6,6]3CO)(C[5a,6]C[5a]C[6])2{2|C<4>,2|H<1>,6|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]P[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]C){1|O<2>,2|C<3>,2|C<4>,3|N<3>}	P[4x6](N[5a,6,6]C[5a,6]2)4(CCHH)(OH){12|C<3>}	126.9417	0.584	8	126.9417	0.341	8	126.9417	0.341	8	126.9417	0.341	8	126.8369	0.452	16	126.8369	0.452	16
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NO){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<3>,1|C<4>,3|H<1>}	N(N[5a]C[5a,6a]C[5a])(O)	121.7840	0.000	1	121.7840	0.000	1	121.7840	0.000	1	121.7840	0.000	1	124.0640	5.618	5	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NC){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]N){1|C<4>,2|C<3>,2|H<1>}	N(N[5a]C[5a,6a]C[5a])(CCC)	126.5390	0.000	1	126.5390	0.000	1	123.9255	13.661	2	123.9255	13.661	2	124.0640	5.618	5	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N)	N(N[5a]C[5a,6a]C[5a])(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]N){1|C<3>,1|N<3>,2|H<1>}	N(N[5a]C[5a,6a]C[5a])(CCC)	121.3120	0.000	1	121.3120	0.000	1	123.9255	13.661	2	123.9255	13.661	2	124.0640	5.618	5	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:6:	C[5a,6a]-3:C[5a,6a]-3:N-2:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:Nb[5]-6:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NNb[5])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H)	N(N[5a]C[5a,6a]2)(Nb[5]O[5]2Cl3)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(NNb[5]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]N)(C[6a]C[6a]H){2|H<1>,3|C<3>}	N(N[5a]C[5a,6a]2)(Nb[5]O[5]2Cl3)	125.3425	0.551	2	125.3425	0.303	2	125.3425	0.303	2	125.3425	0.303	2	124.0640	5.618	5	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:1:	3:2:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NN)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]N[5a])(NN[5a])	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(NN)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]N[5a])(NN[5a])	120.3980	0.000	1	120.3980	0.000	1	120.3980	0.000	1	120.3980	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H)	N(N[5a]C[5a]N[5a])(CC[5a]H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(NC){1|H<1>}	C[5a](N[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>}	N(N[5a]C[5a]N[5a])(CC[5a]H)	125.2060	0.000	1	125.2060	0.000	1	125.2060	0.000	1	125.2060	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N(N[5a]C[5a]N[5a])(CCC)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NN)	N(N[5a]C[5a]N[5a])(CCC)	129.1600	0.000	1	129.1600	0.000	1	129.1600	0.000	1	129.1600	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N(N[5a]C[5a]N[5a])(CCC)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NCH)	N(N[5a]C[5a]N[5a])(CCC)	137.2220	0.000	1	137.2220	0.000	1	126.1660	91.679	3	126.1660	91.679	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]N[5a])(CCC)	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]N[5a])(CCC)	120.6380	0.076	2	120.6380	0.006	2	126.1660	91.679	3	126.1660	91.679	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:4:	3:2:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N-2:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NN)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]N[5a])(NN[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NN)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]N[5a])(NN[5a])	123.5925	0.066	2	123.5925	0.004	2	123.5925	0.004	2	123.5925	0.004	2	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-2:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CClNN)	N(N[5a]C[5a]N[5a])(CCN)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(NC)	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CClNN)	N(N[5a]C[5a]N[5a])(CCN)	123.2750	0.000	1	123.2750	0.000	1	123.2750	0.000	1	123.2750	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-2:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NN)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(NN[5a])	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NN){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(NN[5a])	132.5660	0.000	1	132.5660	0.000	1	132.5660	0.000	1	132.5660	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-3:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(CCH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	N(N[5a]C[5a]N[5a])(CCH)	123.9250	0.346	2	123.9250	0.120	2	123.9250	0.120	2	123.9250	0.120	2	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NN)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]N[5a])(NOO)	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]N)(N[5a]N[5a]){3|N<2>}	N(N[5a]C[5a]N[5a])(NOO)	130.8510	0.575	5	130.8510	0.331	5	130.8510	0.331	5	130.8510	0.331	5	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:	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)	N(N[5a]C[5a]2)(NN[5])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(NN[5])	131.1035	0.998	2	131.1035	0.995	2	128.6957	18.809	7	128.6957	18.809	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:	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)	N(N[5a]C[5a]2)(NN[5a])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(NN[5a])	130.7010	0.000	1	130.7010	0.000	1	128.6957	18.809	7	128.6957	18.809	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:N-2:	N[5a](C[5a]N[5a]H)2(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(NN[5a])	N[5a](C[5a]N[5a]H)2(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(NN[5a])	126.9905	5.311	4	126.9905	28.203	4	128.6957	18.809	7	128.6957	18.809	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	C[5]-3:N[5a]-3:	N[5a](C[5a]N[5a]H)2(NC[5])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5]C[5,6a]2)(N[5a]C[5a]2)	N[5a](C[5a]N[5a]H)2(NC[5])	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(C[5]C[5,6a]2)(N[5a]C[5a]2)	127.2010	3.302	2	127.2010	10.904	2	127.2010	10.904	2	126.9283	30.101	55	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CCC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	N(N[5a]C[5a]2)(CCC)	123.8815	0.941	4	123.8815	0.886	4	127.1353	29.105	52	126.9283	30.101	55	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[5a]H)	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[5a]H)	127.5190	4.403	4	127.5190	19.389	4	127.1353	29.105	52	126.9283	30.101	55	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[6]H)	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[6]H)	127.2400	10.130	2	127.2400	102.617	2	127.1353	29.105	52	126.9283	30.101	55	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]H)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(H){1|H<1>}	N(N[5a]C[5a]2)(CC[6a]H)	127.4036	5.576	42	127.4036	31.096	42	127.1353	29.105	52	126.9283	30.101	55	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:S[5a]-2:S-1:	N[5a]-3:C-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC)	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(S){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	115.6220	0.000	1	115.6220	0.000	1	115.6220	0.000	1	126.9283	30.101	55	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	N(N[5a]C[5a]2)(CC[6a]H)	129.5475	0.699	4	129.5475	0.489	4	130.0184	4.421	8	128.8108	16.993	9	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5])	N(N[5a]C[5a]2)(CC[5]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5]){1|C<3>}	N(N[5a]C[5a]2)(CC[5]H)	132.0670	0.000	1	132.0670	0.000	1	130.0184	4.421	8	128.8108	16.993	9	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5a])	N(N[5a]C[5a]2)(CC[5a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5a]){1|C<3>}	N(N[5a]C[5a]2)(CC[5a]H)	133.5850	0.000	1	133.5850	0.000	1	130.0184	4.421	8	128.8108	16.993	9	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	N(N[5a]C[5a]2)(CC[6a]H)	126.6180	0.000	1	126.6180	0.000	1	130.0184	4.421	8	128.8108	16.993	9	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SH)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SH){1|C<3>}	N(N[5a]C[5a]2)(CC[6a]H)	129.6870	0.000	1	129.6870	0.000	1	130.0184	4.421	8	128.8108	16.993	9	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:C[5]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5])	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a])	N(N[5a]C[5a]2)(C[5]C[5]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5]){1|C<3>}	C[5a](N[5a]C[5a]N)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	N(N[5a]C[5a]2)(C[5]C[5]2)	119.1500	0.000	1	119.1500	0.000	1	119.1500	0.000	1	128.8108	16.993	9	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:3:	3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2)	N(N[5a]C[5a]2)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NH){4|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(C[6]C[6]2){1|N<3>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(H)	128.9490	0.000	1	128.9490	0.000	1	128.9490	0.000	1	128.9490	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH)	N(N[5a]C[5a,6a]C[5a])(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]N)(N[5a]C[5a,6a])(NCH){2|C<3>}	N(N[5a]C[5a,6a]C[5a])(CCC)	130.2730	0.000	1	130.2730	0.000	1	130.2730	0.000	1	129.5414	5.766	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC)	N(N[5a]C[5a]2)(CCC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCC){1|H<1>}	N(N[5a]C[5a]2)(CCC)	129.8463	0.907	3	129.8463	0.823	3	130.4065	1.804	4	129.5414	5.766	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH)	N(N[5a]C[5a]2)(CCC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NCH){1|H<1>}	N(N[5a]C[5a]2)(CCC)	132.0870	0.000	1	132.0870	0.000	1	130.4065	1.804	4	129.5414	5.766	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NN)	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO)	N(N[5a]C[5a]2)(NOO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NN){1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]C[5a])(NOO){1|H<1>,1|N<3>}	N(N[5a]C[5a]2)(NOO)	130.3500	0.000	1	130.3500	0.000	1	127.4455	16.872	2	129.5414	5.766	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH)	N(N[5a]C[5a]2)(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(NHH){1|C<3>}	N(N[5a]C[5a]2)(NOO)	124.5410	0.000	1	124.5410	0.000	1	127.4455	16.872	2	129.5414	5.766	7	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:1:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:H-1:	N[5a](C[5a]N[5a]C)2(NH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO)	N(N[5a]C[5a]2)(H)	N[5a](C[5a]N[5a]C)2(NH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO){1|C<4>}	N(N[5a]C[5a]2)(H)	126.6830	0.578	2	126.6830	0.335	2	126.6830	0.335	2	126.6830	0.335	2	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	119.7860	0.000	1	119.7860	0.000	1	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	120.9665	0.265	2	120.9665	0.070	2	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	119.6870	0.000	1	120.6217	0.849	3	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	121.0890	0.622	2	120.6217	0.849	3	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	120.3803	0.697	4	120.5393	0.457	6	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	N(N[5a]C[5a]2)(CC[6a]H)	120.8575	0.723	2	120.5393	0.457	6	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:C-3:	N[5a](C[5a]N[5a]C)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(N[5a]C[5a]2)(CC[5]C)	N[5a](C[5a]N[5a]C)2(NC)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	N(N[5a]C[5a]2)(CC[5]C)	126.2085	0.937	2	126.2085	0.878	2	121.3741	4.647	14	121.3741	4.647	14	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:O-1:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(H)	N(N[5a]C[5a,6a]C[5a])(O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NO){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(H){2|C<3>}	N(N[5a]C[5a,6a]C[5a])(O)	129.2010	0.000	1	129.2010	0.000	1	129.2010	0.000	1	129.2010	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-2:	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)	N(N[5a]C[5a]2)(NN[5])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	N(N[5a]C[5a]2)(NN[5])	120.4280	1.266	2	120.4280	1.602	2	120.3493	0.820	3	120.3493	0.820	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:N-2:	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)	N(N[5a]C[5a]2)(NN[5a])	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(NN){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	N(N[5a]C[5a]2)(NN[5a])	120.1920	0.000	1	120.1920	0.000	1	120.3493	0.820	3	120.3493	0.820	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	N(N[5a]C[5a]2)(NOO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(NN){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	N(N[5a]C[5a]2)(NOO)	122.9080	0.000	1	122.9080	0.000	1	122.9080	0.000	1	129.5196	8.698	15	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC)	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(NC){1|H<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O){1|S<1>}	N(N[5a]C[5a]2)(CC[6a]H)	127.1470	0.000	1	127.1470	0.000	1	127.1470	0.000	1	129.5196	8.698	15	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:C[5]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5])	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O)	N(N[5a]C[5a]2)(C[5]C[5]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(NC[5]){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]N)(O){1|N<2>}	N(N[5a]C[5a]2)(C[5]C[5]2)	122.5020	0.000	1	122.5020	0.000	1	122.5020	0.000	1	129.5196	8.698	15	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:	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)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]C)(O){1|C<4>}	N(N[5a]C[5a]2)(CC[6a]H)	131.0662	0.327	4	131.0662	0.107	4	130.8531	0.168	12	129.5196	8.698	15	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:	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)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|H<1>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	N(N[5a]C[5a]2)(CC[6a]H)	130.8608	0.422	6	130.8608	0.178	6	130.8531	0.168	12	129.5196	8.698	15	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:C-3:	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)	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]N)(O){1|C<4>,2|C<3>}	N(N[5a]C[5a]2)(CC[6a]H)	130.4035	0.221	2	130.4035	0.049	2	130.8531	0.168	12	129.5196	8.698	15	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:H-1:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NH)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NH){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(H)	124.7740	0.000	1	124.7740	0.000	1	124.7740	0.000	1	124.7740	0.000	1	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:N-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(NOO)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(NN){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]N)(N[5a]N[5a]){1|N<3>,1|O<2>,2|N<2>}	N(N[5a]C[5a]2)(NOO)	129.8760	0.000	1	129.8760	0.000	1	129.8760	0.000	1	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[5a]C)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[5a]C)	131.5610	0.000	1	131.5610	0.000	1	130.4582	1.258	4	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]C)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]N)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[6a]C)	130.0907	1.038	3	130.0907	1.077	3	130.4582	1.258	4	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[5a]C)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[5a]C)	121.7960	0.000	1	121.7960	0.000	1	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]C)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(NC){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[6a]C)	123.0200	0.584	3	123.0200	0.341	3	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[5]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(CC[5]H)	121.8280	0.000	1	121.8280	0.000	1	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[5a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(CC[5a]H)	121.0700	0.000	1	121.0700	0.000	1	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	N(N[5a]C[5a]2)(CC[6a]H)	124.1002	1.905	6	124.1002	3.630	6	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])2(NC)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[6a]H)	N[5a](C[5a]C[6a]N[5a])2(NC){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]N)(N[5a]N[5a]){2|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[6a]H)	126.7190	6.251	2	126.7190	39.073	2	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:C-3:	N[5a](C[5a]C[6a]N[5a])2(NC)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a])	N(N[5a]C[5a]2)(CC[5]O)	N[5a](C[5a]C[6a]N[5a])2(NC){2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]N)(N[5a]N[5a]){1|H<1>,3|C<3>}	N(N[5a]C[5a]2)(CC[5]O)	126.3815	1.743	2	126.3815	3.038	2	124.0348	7.210	16	125.5364	13.187	21	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(NC)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]N)	N(N[5a]C[5a]2)(CCC)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(NC){2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]N){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N(N[5a]C[5a]2)(CCC)	119.8340	0.000	1	119.8340	0.000	1	119.8340	0.000	1	121.5320	4.849	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:C-3:	N[5a](C[5a]C[5a]C)2(NC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	N(N[5a]C[5a]2)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(NC){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	N(N[5a]C[5a]2)(CC[6a]O)	122.3810	2.318	2	122.3810	5.373	2	122.3810	5.373	2	121.5320	4.849	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	N(N[5a]C[5a,6a]C[5a])(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(NC){1|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	N(N[5a]C[5a,6a]C[5a])(CCC)	122.8310	0.000	1	122.8310	0.000	1	122.8310	0.000	1	125.2595	11.795	2	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5,5a]-3:N[5a]-3:C-4:	N[5a]-3:C-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(NC)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH)	N(N[5a]C[5a]2)(CCC)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(NC){2|C<3>,2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N(N[5a]C[5a]2)(CCC)	127.6880	0.000	1	127.6880	0.000	1	127.6880	0.000	1	125.2595	11.795	2	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	4:3:2:	3:3:2:	3:3:	B[5a]-4:C[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a]-3:C[6a]-3:	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN)	N(N[5a]B[5a]C[5a])(C[6a]C[6a]2)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]B[5a]N)(CN){2|F<1>,3|C<3>}	N(N[5a]B[5a]C[5a])(C[6a]C[6a]2)	119.6290	0.000	1	119.6290	0.000	1	118.1393	1.684	3	118.1393	1.684	3	126.4073	24.255	161	126.3367	23.817	166
813	727	941	0:SP2_SP2_SP2	N[5a]	C[5a]	N	4:3:2:	3:3:2:	3:3:	B[5a]-4:C[5a]-3:N-2:	C[5a,6a]-3:N[5a]-3:C-2:	N[5a]-3:C[6a]-3:	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN)	N(N[5a]B[5a]C[5a])(C[6a]C[6a]2)	N[5a](B[5a]N[5a,6a]FF)(C[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]N)(CN){1|H<1>,2|C<3>,2|F<1>}	N(N[5a]B[5a]C[5a])(C[6a]C[6a]2)	117.3945	0.199	2	117.3945	0.039	2	118.1393	1.684	3	118.1393	1.684	3	126.4073	24.255	161	126.3367	23.817	166
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PC[6a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)2(C[6a]C[6a]2)	126.4818	9.599	4	126.4818	92.139	4	126.4818	92.139	4	123.4576	49.779	23	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a,6a]-3:P-3:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H)	P(N[5a]C[5a,6a]2)3	N[5a](C[5a,6a]C[5a,6a]C[6a])2(PN[5a]2){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]P)(C[6a]C[6a]H){2|H<1>,3|C<3>}	P(N[5a]C[5a,6a]2)3	125.5618	9.738	6	125.5618	94.835	6	125.5618	94.835	6	123.4576	49.779	23	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2){1|H<1>,1|P<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]P)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	125.5010	0.677	2	125.5010	0.459	2	127.7600	15.539	3	123.4576	49.779	23	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	132.2780	0.000	1	132.2780	0.000	1	127.7600	15.539	3	123.4576	49.779	23	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a]){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]P){2|C<3>,3|H<1>}	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	122.3920	0.895	4	122.3920	0.801	4	122.3920	0.801	4	123.4576	49.779	23	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]P){1|C<3>,1|C<4>,2|H<1>}	P(N[5a]C[5a,6a]C[5a])3	117.8963	0.675	6	117.8963	0.456	6	117.8963	0.456	6	123.4576	49.779	23	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a,6a]	P	3:3:3:	3:3:3:	3:4:4:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P)	P(N[5a]C[5a,6a]C[5a])(CC3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCC){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]P){1|C<3>,4|H<1>}	P(N[5a]C[5a,6a]C[5a])(CC3)2	127.4520	0.000	1	127.4520	0.000	1	127.4520	0.000	1	127.4520	0.000	1	123.6240	48.280	24	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:2:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:P-4:P-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(PPP)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	P(N[5a]C[5a]N[5a])(PC[6]2Fe)(PC[6]2)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(PPP){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	P(N[5a]C[5a]N[5a])(PC[6]2Fe)(PC[6]2)	125.7765	0.414	2	125.7765	0.171	2	125.7765	0.171	2	125.7765	0.171	2	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:2:	3:3:3:	3:3:3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]P)	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]P){2|H<1>,3|C<3>}	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	122.4870	0.000	1	122.4870	0.000	1	122.4870	0.000	1	122.4870	0.000	1	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:2:	3:3:4:	3:3:3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)(PC[5a]N[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]C)(PC[5a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	P(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])2	125.1110	0.000	1	125.1110	0.000	1	125.1110	0.000	1	129.3933	25.050	7	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:2:	3:3:4:	3:3:3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a]C[5a]C)(PC[6a]N[5a])(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	P(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])2	N[5a](C[5a]C[5a]C)(PC[6a]N[5a])(N[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	P(C[6a]C[6a]N[6a])(N[5a]C[5a]N[5a])2	130.5687	6.434	4	130.5687	41.390	4	130.5687	41.390	4	129.3933	25.050	7	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:2:	3:3:4:	3:3:3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a]C[5a]C)(PN[5a]C[6])(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CC3)	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C)(PN[5a]C[6])(N[5a]C[5a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CC3){1|C<4>}	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	129.1835	1.476	2	129.1835	2.178	2	129.1835	2.178	2	129.3933	25.050	7	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:2:3:	3:3:3:	C[5a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:P-3:	C[6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PCC)	P(C[6a]C[6a]2)2(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PCC){2|H<1>}	P(C[6a]C[6a]2)2(N[5a]C[5a]2)	125.5980	0.000	1	125.5980	0.000	1	125.5980	0.000	1	125.5980	0.000	1	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:2:3:	3:4:4:	C[5a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:P-3:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2)	P(N[5a]C[5a]2)(CC3)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC[6a]2){2|H<1>}	P(N[5a]C[5a]2)(CC3)2	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:2:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:N[5a]-3:N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2)	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN)	P(N[5a]C[5a,6a]C[5a])3	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(PN[5a]2){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN){2|C<3>}	P(N[5a]C[5a,6a]C[5a])3	137.1240	0.572	6	137.1240	0.328	6	137.1240	0.328	6	137.1240	0.328	6	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:2:4:	3:4:4:	C[5a]-3:C[5a]-3:P-3:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC)	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3)	P(N[5a]C[5a]2)(CC3)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC){1|H<1>}	C[5a](N[5a]C[5a]P)(N[5a]C[5a])(PC3){2|H<1>}	P(N[5a]C[5a]2)(CC3)2	127.9890	0.000	1	127.9890	0.000	1	127.9890	0.000	1	127.9890	0.000	1	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PC[6a]2){1|H<1>,1|P<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	126.1390	0.188	2	126.1390	0.035	2	126.1390	0.035	2	126.7873	1.279	3	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[6a]-3:N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	P(C[6a]C[6a]2)2(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PC[6a]2){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	P(C[6a]C[6a]2)2(N[5a]C[5a]2)	128.0840	0.000	1	128.0840	0.000	1	128.0840	0.000	1	126.7873	1.279	3	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:1:	3:4:4:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCC)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	P(N[5a]C[5a,6a]C[5a])(CC3)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(PCC){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(CC3)2	125.8480	0.000	1	125.8480	0.000	1	125.8480	0.000	1	128.4817	10.817	3	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	P(N[5a]C[5a]2)(CC3)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	P(N[5a]C[5a]2)(CC3)2	132.1680	0.000	1	129.7985	11.229	2	129.7985	11.229	2	128.4817	10.817	3	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:1:	3:4:4:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C-4:C-4:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	P(N[5a]C[5a]2)(CC3)2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(PCC){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	P(N[5a]C[5a]2)(CC3)2	127.4290	0.000	1	129.7985	11.229	2	129.7985	11.229	2	128.4817	10.817	3	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:3:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:N[5a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[6a]C[6a]2)	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(PC[6a]N[5a]){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[6a]C[6a]2){1|H<1>,5|C<3>}	P(N[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)	129.3400	1.113	4	129.3400	1.239	4	129.3400	1.239	4	129.3400	1.239	4	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP2_SP2_SP3	N[5a]	C[5a]	P	3:3:3:	3:3:4:	3:3:3:	C[5a,6a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:C[6a]-3:C[6a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Cu)	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(PC[6a]2){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(PC[5a]2Cu){2|C<3>}	P(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2	120.2940	0.000	1	120.2940	0.000	1	120.2940	0.000	1	120.2940	0.000	1	129.3917	27.129	30	126.8283	44.165	54
813	727	945	0:SP3_SP2_SP3	N[5a]	C[5a]	P	3:3:2:	3:3:3:	3:3:3:	C[5a]-3:P-3:N[5a]-2:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:N[5a]-3:C[6]-3:	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]P)	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	N[5a](C[5a]C[5a]C[6a])(PN[5a]C[6])(N[5a]C[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]P){2|H<1>,3|C<3>}	P(N[5a]C[5a]N[5a])2(C[6]C[6]N[6])	123.8340	0.000	1	123.8340	0.000	1	123.8340	0.000	1	123.8340	0.000	1	123.8340	0.000	1	123.8340	0.000	1
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-2:H-1:	N[5,5a]-3:N[5a]-3:N[5]-3:	N[5a]-3:	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)	H(N[5a]C[5,5a]N[5a])	N[5a](C[5,5a]N[5,5a]N[5])(N[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	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>}	H(N[5a]C[5,5a]N[5a])	125.4480	0.000	1	125.4480	0.000	1	125.4480	0.000	1	125.4480	0.000	1	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:N[5a]-3:N[5]-2:	N[5a]-3:	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])	H(N[5a]C[5,5a]C[5a])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	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>}	H(N[5a]C[5,5a]C[5a])	128.2610	0.000	1	128.2610	0.000	1	128.2610	0.000	1	125.7320	12.792	2	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:N[5a]-3:S[5]-2:	N[5a]-3:	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])	H(N[5a]C[5a,6a]C[5,5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5,5a])	123.2030	0.000	1	123.2030	0.000	1	123.2030	0.000	1	125.7320	12.792	2	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a,6a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(H)	C[5,5a](C[5,5a]C[5a,6a]Se[5])(N[5a]C[5a,6a]H)(C[5]C[5]H)	H(N[5a]C[5a,6a]C[5,5a])	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[5,5a](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>}	H(N[5a]C[5a,6a]C[5,5a])	125.9415	0.073	2	125.9415	0.005	2	125.9415	0.005	2	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	H(N[5a]C[5,5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	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>}	H(N[5a]C[5,5a]C[5a])	125.7970	0.027	2	127.4324	15.248	7	127.2241	13.417	8	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	H(N[5a]C[5,5a]C[5a])	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[5,5a](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>}	H(N[5a]C[5,5a]C[5a])	125.5465	0.129	2	127.4324	15.248	7	127.2241	13.417	8	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	H(N[5a]C[5,5a]C[5a])	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[5,5a](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>}	H(N[5a]C[5,5a]C[5a])	130.2040	0.000	1	127.4324	15.248	7	127.2241	13.417	8	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]2)	H(N[5a]C[5,5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	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>}	H(N[5a]C[5,5a]C[5a])	129.5680	7.887	2	127.4324	15.248	7	127.2241	13.417	8	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](C[5,5a]C[5a]C[5])(N[5a]C[5a]H)(C[5]C[5]O)	H(N[5a]C[5,5a]C[5a])	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[5,5a](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>}	H(N[5a]C[5,5a]C[5a])	125.7660	0.000	1	125.7660	0.000	1	127.2241	13.417	8	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]C)	H(N[5a]C[5a,6a]C[5,5a])	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[5,5a](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>}	H(N[5a]C[5a,6a]C[5,5a])	126.0780	0.000	1	126.0780	0.000	1	125.3655	1.015	2	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]C)	H(N[5a]C[5a,6a]C[5,5a])	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[5,5a](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>}	H(N[5a]C[5a,6a]C[5,5a])	124.6530	0.000	1	124.6530	0.000	1	125.3655	1.015	2	126.7006	9.259	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[5]C[5,6]CC)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,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]CC){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	125.7300	0.000	1	125.7300	0.000	1	125.1711	2.461	11	125.1711	2.461	11	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){2|C<3>,2|O<1>}	H(N[5a]C[5a,6a]C[5,5a])	123.5962	1.712	4	124.9807	2.829	9	125.1711	2.461	11	125.1711	2.461	11	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	125.9450	0.000	1	124.9807	2.829	9	125.1711	2.461	11	125.1711	2.461	11	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CC){1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.1240	0.070	4	124.9807	2.829	9	125.1711	2.461	11	125.1711	2.461	11	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CH)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]CH){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.3260	0.000	1	126.3260	0.000	1	125.1711	2.461	11	125.1711	2.461	11	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5,5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]2N[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,5]C[5]2N[5])(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,5|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	125.0140	0.000	1	125.0140	0.000	1	125.0140	0.000	1	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5,6]C[5,6]C[6]C)(N[5a]C[5a,6a]H){2|C<3>,2|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.1680	0.000	1	126.1680	0.000	1	126.1680	0.000	1	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,6|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.1920	0.000	1	126.1920	0.000	1	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[5a]C[5]H)(N[5a]C[5a,6a]H){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.1420	0.000	1	126.1420	0.000	1	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,7|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.5410	0.000	1	126.5397	0.045	4	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H){1|N<3>,2|H<1>,7|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.5420	0.000	1	126.5397	0.045	4	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]2C[5])(N[5a]C[5a,6a]H){2|H<1>,8|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.5380	0.369	2	126.5397	0.045	4	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H){3|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.3760	0.000	1	126.5675	0.073	2	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(N[5a]C[5a,6a]H){4|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.7590	0.000	1	126.5675	0.073	2	126.4535	0.062	8	126.2810	0.254	10	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	H(N[5a]C[5a,6a]C[5,5a])	126.1010	0.000	1	126.5654	1.357	11	126.7767	1.770	12	126.7767	1.770	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	H(N[5a]C[5a,6a]C[5,5a])	126.6118	1.217	10	126.5654	1.357	11	126.7767	1.770	12	126.7767	1.770	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[6,6a]C[5,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](C[5,6]C[6,6a]C[5,6]C)(C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	129.1020	0.000	1	129.1020	0.000	1	126.7767	1.770	12	126.7767	1.770	12	126.2153	3.845	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:2:1:	3:3:2:	3:	C[5a,5a]-3:N[5a]-2:H-1:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	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])	H(N[5a]C[5a,5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,5a](N[5a,5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){2|N<3>}	H(N[5a]C[5a,5a]N[5a])	128.3250	0.000	1	129.4524	2.649	5	129.4524	2.649	5	129.4524	2.649	5	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:2:1:	3:3:2:	3:	C[5a,5a]-3:N[5a]-2:H-1:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	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])	H(N[5a]C[5a,5a]N[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	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>}	H(N[5a]C[5a,5a]N[5a])	129.7343	1.733	4	129.4524	2.649	5	129.4524	2.649	5	129.4524	2.649	5	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:2:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a])(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]H)	H(N[5a]C[5a,5a]N[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a])(H){1|N<2>,3|N<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]N[5a]H){1|H<1>,1|N<3>}	H(N[5a]C[5a,5a]N[5a])	126.4590	2.522	5	126.4590	6.360	5	126.4590	6.360	5	126.4590	6.360	5	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(N[5a]C[5a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a,5a]C[5a])	127.7890	0.000	1	127.7890	0.000	1	127.7890	0.000	1	124.4590	22.178	2	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:N[5a]-2:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H){3|C<3>}	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>}	H(N[5a]C[5a,5a]C[5a])	121.1290	0.000	1	121.1290	0.000	1	121.1290	0.000	1	124.4590	22.178	2	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]S[5a])2(H)	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(N[5a]C[5a,5a]2)	N[5a](C[5a,5a]C[5a,5a]S[5a])2(H){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(N[5a]C[5a,5a]H)(S[5a]C[5a,5a]){2|C<3>,2|S<2>}	H(N[5a]C[5a,5a]2)	127.0370	0.000	1	127.0370	0.000	1	127.0370	0.000	1	125.1075	4.499	6	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a]-3:S[5a]-2:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a])	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(S[5a]C[5a]){4|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	126.2110	0.106	3	126.2110	0.011	3	126.2110	0.011	3	125.1075	4.499	6	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a])	H(N[5a]C[5a,5a]C[5a,6a])	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>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]){3|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	122.4875	1.169	2	122.4875	1.366	2	122.4875	1.366	2	125.1075	4.499	6	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]H)	H(N[5a]C[5a,5a]2)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])2(H){2|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,5a]H){1|H<1>,1|S<2>,3|C<3>}	H(N[5a]C[5a,5a]2)	126.2070	0.067	4	126.2070	0.004	4	126.2070	0.004	4	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	125.9697	0.206	3	125.9697	0.043	3	126.1332	0.072	5	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	126.3785	0.047	2	126.3785	0.002	2	126.1332	0.072	5	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a,6]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	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>}	H(N[5a]C[5a,5a]C[5a,6a])	126.2610	0.000	1	126.2610	0.000	1	126.2610	0.000	1	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	126.9085	0.791	4	126.9085	0.626	4	126.8944	0.470	5	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(N[5a]C[5a,5a]C[5a,6a])	126.8380	0.000	1	126.8380	0.000	1	126.8944	0.470	5	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	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>}	H(N[5a]C[5a,5a]C[5a,6a])	130.5240	0.000	1	130.5240	0.000	1	128.2250	6.924	3	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	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>}	H(N[5a]C[5a,5a]C[5a,6a])	127.0755	2.433	2	127.0755	5.920	2	128.2250	6.924	3	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){5|C<3>}	H(N[5a]C[5a,5a]C[5a])	123.4440	3.239	2	123.4440	10.488	2	124.9507	3.984	6	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|H<1>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a])	125.2460	0.943	2	125.3283	0.465	3	124.9507	3.984	6	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>}	H(N[5a]C[5a,5a]C[5a])	125.4930	0.000	1	125.3283	0.465	3	124.9507	3.984	6	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|H<1>}	H(N[5a]C[5a,5a]C[5a])	126.8310	0.000	1	126.8310	0.000	1	124.9507	3.984	6	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	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>}	H(N[5a]C[5a,5a]C[5a])	129.9440	0.000	1	129.9440	0.000	1	128.6475	3.362	2	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,5a]C[5a])	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>}	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>}	H(N[5a]C[5a,5a]C[5a])	127.3510	0.000	1	127.3510	0.000	1	128.6475	3.362	2	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,5a]C[5a])	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>}	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>}	H(N[5a]C[5a,5a]C[5a])	125.5060	0.000	1	125.5060	0.000	1	125.5060	0.000	1	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H){1|N<2>,5|C<3>}	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>}	H(N[5a]C[5a,5a]C[5a])	126.7320	0.000	1	126.7320	0.000	1	126.7320	0.000	1	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(H)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	126.2050	0.023	2	126.2050	0.001	2	126.2050	0.001	2	126.4183	2.577	30	126.4931	4.664	48	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6])	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6]){3|N<3>}	H(N[5a]C[5a,6]N[5a])	128.3220	0.000	1	128.3220	0.000	1	128.3220	0.000	1	128.5943	0.354	3	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:O[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a]H)(O[6]C[6])	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a])(H){1|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a]H)(O[6]C[6]){1|C<4>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6]N[5a])	128.7305	0.773	2	128.7305	0.597	2	128.7305	0.597	2	128.5943	0.354	3	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]H){1|C<2>,3|H<1>}	H(N[5a]C[5a,6]N[5a])	127.1580	0.000	1	127.1580	0.000	1	125.4870	5.584	2	124.2954	1.401	8	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]O)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]O){1|C<3>,1|C<4>,4|H<1>}	H(N[5a]C[5a,6]N[5a])	123.8160	0.000	1	123.8160	0.000	1	125.4870	5.584	2	124.2954	1.401	8	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6,6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[6,6]C[6,6]C[6])(N[5a]N[5a]H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]N[6,6])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	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>}	H(N[5a]C[5a,6]N[5a])	124.2025	0.278	2	124.2025	0.077	2	124.2025	0.077	2	124.2954	1.401	8	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]H){1|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6]N[5a])	123.6675	0.093	2	123.6680	0.004	3	123.7460	0.027	4	124.2954	1.401	8	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6]N[5a])	123.6690	0.000	1	123.6680	0.004	3	123.7460	0.027	4	124.2954	1.401	8	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H)	C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|C<4>}	C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]C[5a]C[6])(N[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6]N[5a])	123.9800	0.000	1	123.9800	0.000	1	123.7460	0.027	4	124.2954	1.401	8	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(N[5a]C[5a,6]N[5a])	127.4610	0.000	1	127.4610	0.000	1	127.4610	0.000	1	127.4610	0.000	1	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]HH)(N[5a]N[5a]H)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]HH)(N[5a]N[5a]H){2|C<4>,4|H<1>}	H(N[5a]C[5a,6]N[5a])	126.4411	3.168	14	126.4411	10.036	14	126.4411	10.036	14	126.4411	10.036	14	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])2(H)	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a])	H(N[5a]C[5a,6]2)	N[5a](C[5a,6]C[5a,6]N[6])2(H){2|C<3>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a]){1|N<2>,1|S<2>,2|C<3>}	H(N[5a]C[5a,6]2)	124.6195	0.025	2	124.6195	0.001	2	124.6195	0.001	2	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6])	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,1|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]){1|C<2>,1|C<4>,1|H<1>}	H(N[5a]C[5a,6]C[5a])	126.6390	0.000	1	126.6390	0.000	1	126.6390	0.000	1	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6])	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6]){2|H<1>,2|N<3>}	H(N[5a]C[5a,6]C[5a])	130.1520	0.000	1	130.1520	0.000	1	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<3>,1|S<1>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	125.9340	0.000	1	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){2|N<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	126.5771	2.066	12	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|H<1>,3|N<3>}	H(N[5a]C[5a,6]C[5a])	125.9195	6.017	2	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<1>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	119.6490	0.000	1	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	123.6850	0.000	1	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	126.3605	0.697	2	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	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])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]){2|H<1>,2|N<3>}	H(N[5a]C[5a,6]C[5a])	126.2210	2.181	28	126.1051	5.715	47	126.1894	5.934	48	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6])	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6]){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	122.4570	5.028	2	122.5073	12.646	3	122.5073	12.646	3	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6])	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(N[5a]C[5a]H)(S[6]C[6]){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	122.6080	0.000	1	122.5073	12.646	3	122.5073	12.646	3	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6]){1|N<2>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.4460	0.000	1	126.4460	0.000	1	126.4460	0.000	1	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:S[6]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(S[6]C[6,6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(S[6]C[6,6]){1|H<1>,3|C<3>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	122.8790	0.658	2	122.8790	0.432	2	122.8790	0.432	2	125.8368	6.524	57	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:B[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(B[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]B[5a]H)	H(N[5a]C[5a,6]B[5a])	N[5a](C[5a,6]C[5a,6]C[6])(B[5a]C[6a]N[5a])(H){1|H<1>,1|O<1>,4|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(N[5a]B[5a]H){1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6]B[5a])	125.9750	0.178	2	125.9750	0.032	2	125.9750	0.032	2	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8028	0.137	6	125.6340	0.215	7	125.4255	0.970	18	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]C[6a])(N[5a]C[5a,6a]H){1|C<2>,1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	124.6210	0.000	1	125.6340	0.215	7	125.4255	0.970	18	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7280	0.541	8	125.6056	0.439	10	125.4255	0.970	18	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|N<2>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.1160	1.140	2	125.6056	0.439	10	125.4255	0.970	18	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]N[6,6a]C[6a])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	122.1650	0.000	1	122.1650	0.000	1	125.4255	0.970	18	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[6,6a]C[5a,6a]N[6,6a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[6,6a]C[5a,6a]N[6,6a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0910	0.048	2	126.0910	0.002	2	126.0910	0.002	2	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6,6]C[6,6]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6,6]C[6,6]C[6])(N[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,5|H<1>}	H(N[5a]C[5a,6]C[5a])	125.5230	0.000	1	125.5230	0.000	1	125.5230	0.000	1	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]N[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6a]N[6])(N[5a]C[5a]H){1|O<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a,6]C[5a])	125.0620	0.000	1	125.0620	0.000	1	125.4299	0.198	8	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H){1|S<2>,4|C<3>}	H(N[5a]C[5a,6]C[5a])	126.1720	0.000	1	126.1720	0.000	1	125.4299	0.198	8	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6a]O[6])(N[5a]C[5a]H){6|C<3>}	H(N[5a]C[5a,6]C[5a])	124.7030	0.000	1	124.7030	0.000	1	125.4299	0.198	8	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|O<1>,1|S<2>,4|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(C[6]C[6,6a]O)(N[5a]C[5a]H){1|S<2>,4|C<3>}	H(N[5a]C[5a,6]C[5a])	125.4225	0.043	2	125.4225	0.002	2	125.4299	0.198	8	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]O)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(N[5a]C[5a,6]C[5a])	125.4945	0.327	2	125.4945	0.107	2	125.4299	0.198	8	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(N[5a]C[5a]H){1|O<1>,1|S<2>,1|S<4>,2|C<3>}	H(N[5a]C[5a,6]C[5a])	125.6680	0.000	1	125.6680	0.000	1	125.4299	0.198	8	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|H<1>,1|N<3>,2|O<1>}	H(N[5a]C[5a,6]C[5a])	125.8650	0.000	1	125.8650	0.000	1	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]C[6]O)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]C[6]O){1|C<4>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6]C[5a])	125.0150	0.000	1	125.0150	0.000	1	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	125.3980	0.000	1	125.7340	0.226	2	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6](C[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>}	H(N[5a]C[5a,6]C[5a])	126.0700	0.000	1	125.7340	0.226	2	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(N[5a]C[5a,6]C[5a])	123.0130	0.000	1	123.0130	0.000	1	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]N[6]C)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]C[6,6a]C[5a])(N[5a]C[5a]H)(C[6]N[6]C){2|C<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	124.6190	0.000	1	124.6190	0.000	1	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6]C[5a])	127.0760	0.000	1	127.0760	0.000	1	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N){1|H<1>,1|N<2>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	128.7070	0.000	1	127.9450	1.161	2	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]N[6]N){1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	127.1830	0.000	1	127.9450	1.161	2	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	125.9460	0.000	1	124.8311	32.411	34	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	124.7203	4.180	12	124.8311	32.411	34	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>}	H(N[5a]C[5a,6]C[5a])	126.1020	0.000	1	124.8311	32.411	34	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	124.3655	7.296	17	124.8311	32.411	34	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<3>,2|N<2>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	125.7260	0.000	1	124.8311	32.411	34	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){3|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]N){1|C<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	127.8125	0.689	2	124.8311	32.411	34	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]O)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]O){1|C<3>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	125.8450	0.000	1	125.8450	0.000	1	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S){1|C<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	125.8200	0.000	1	124.6173	9.894	3	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a]H)(C[6]N[6]S){1|C<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	124.0160	4.197	2	124.6173	9.894	3	125.0404	24.356	47	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu){1|C<3>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	126.2090	0.000	1	126.0115	0.078	2	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Cu){1|N<2>,1|N<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	125.8140	0.000	1	126.0115	0.078	2	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	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>}	H(N[5a]C[5a,6]C[5a])	125.0705	1.983	2	125.0705	3.934	2	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pd)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pd){1|C<3>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	124.6370	0.000	1	124.6370	0.000	1	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pt)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Pt){1|C<3>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	118.7750	0.000	1	118.7750	0.000	1	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Rh)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Rh<5>,3|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Rh){2|C<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	125.5563	0.172	3	125.5563	0.030	3	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Ru<7>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru){1|C<3>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	125.6790	0.000	1	125.6790	0.000	1	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	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>}	H(N[5a]C[5a,6]C[5a])	126.4070	0.000	1	126.4070	0.000	1	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|Ru<6>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ru){1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	126.4200	0.000	1	126.4200	0.000	1	125.0626	4.577	12	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6]C[5a])	125.8630	0.068	2	124.6110	4.705	3	124.6110	4.705	3	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	H(N[5a]C[5a,6]C[5a])	122.1070	0.000	1	124.6110	4.705	3	124.6110	4.705	3	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	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)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	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>}	H(N[5a]C[5a,6]C[5a])	124.6750	0.000	1	124.6750	0.000	1	123.6987	2.969	4	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	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)	H(N[5a]C[5a,6]C[5a])	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>}	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>}	H(N[5a]C[5a,6]C[5a])	123.1300	2.698	2	123.3733	3.818	3	123.6987	2.969	4	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	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)	H(N[5a]C[5a,6]C[5a])	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>}	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>}	H(N[5a]C[5a,6]C[5a])	123.8600	0.000	1	123.3733	3.818	3	123.6987	2.969	4	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.1660	0.000	1	126.1660	0.000	1	125.6570	0.404	14	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.3870	0.924	6	125.3870	0.854	6	125.6570	0.404	14	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a,6]N[5a,6]C[5a])(N[5a]C[5a,6a]H){1|B<4>,1|N<2>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8157	0.134	7	125.8157	0.018	7	125.6570	0.404	14	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0060	0.000	1	126.0795	0.011	2	127.5040	3.207	5	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.1530	0.000	1	126.0795	0.011	2	127.5040	3.207	5	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.4980	0.000	1	128.4537	3.027	3	127.5040	3.207	5	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	129.4315	0.564	2	128.4537	3.027	3	127.5040	3.207	5	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6,6a])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6,6a])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6a]C[6,6a]N[6a])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.1800	1.198	2	126.1800	1.435	2	126.1800	1.435	2	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5,5,6,6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5,5,6,6]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.4510	0.000	1	127.4510	0.000	1	127.4510	0.000	1	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	123.8590	0.000	1	123.8590	0.000	1	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]O){2|C<3>,2|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.9360	0.082	2	125.9360	0.007	2	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5]N[6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5]N[6]){1|Ir<6>,1|H<1>,2|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.2050	0.000	1	126.2050	0.000	1	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]C){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.1663	1.587	3	128.1663	2.519	3	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.5970	0.000	1	122.5970	0.000	1	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|Ir<6>,1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.5520	0.103	2	125.5753	0.007	3	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|Re<6>,1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.6220	0.000	1	125.5753	0.007	3	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.0312	2.212	4	125.9695	2.946	15	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.0994	1.755	5	125.9695	2.946	15	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.0170	0.000	1	125.9695	2.946	15	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|O<1>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.1778	0.394	4	125.9695	2.946	15	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]O){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.1920	0.000	1	125.9695	2.946	15	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]C[6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,5|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]C[6]){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.3720	0.000	1	125.3720	0.000	1	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]N[6])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6a]N[6]){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	122.9770	0.000	1	122.9770	0.000	1	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.0555	2.452	2	125.1774	3.159	7	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.4760	0.000	1	125.1774	3.159	7	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.1090	0.000	1	125.1774	3.159	7	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9240	0.016	2	125.1774	3.159	7	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]C){1|Pd<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.6980	0.000	1	125.1774	3.159	7	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]H){1|Re<6>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8565	0.342	2	125.8565	0.117	2	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]N)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]N){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	129.1520	0.000	1	129.1520	0.000	1	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7395	0.718	2	126.1515	0.464	4	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]O){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.5635	0.446	2	126.1515	0.464	4	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]N)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]N){4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.2750	0.095	2	126.2750	0.009	2	125.8616	2.820	44	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(N[6]C[6,6a]S)	H(N[5a]C[5a,6a]C[5a,6])	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>}	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>}	H(N[5a]C[5a,6a]C[5a,6])	126.2680	0.000	1	126.2680	0.000	1	126.2680	0.000	1	125.4740	8.638	164	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	125.1460	0.000	1	125.2483	0.069	3	124.7526	1.855	5	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6]C[5a])	125.0530	0.000	1	125.2483	0.069	3	124.7526	1.855	5	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<2>,1|C<4>,5|H<1>}	H(N[5a]C[5a,6]C[5a])	125.5460	0.000	1	125.2483	0.069	3	124.7526	1.855	5	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HN)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HN){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	125.6580	0.000	1	125.6580	0.000	1	124.7526	1.855	5	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|N<4>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	122.3600	0.000	1	122.3600	0.000	1	124.7526	1.855	5	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|O<1>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]HH){1|N<3>,1|O<1>,5|H<1>}	H(N[5a]C[5a,6]N[5a])	131.5740	0.000	1	131.5740	0.000	1	131.5740	0.000	1	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H){3|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC){2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5285	0.233	2	125.5285	0.054	2	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.9290	0.000	1	122.9290	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	129.5110	0.000	1	129.5110	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5,6,6]C[5a,6a])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.7700	0.000	1	124.7700	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.1020	0.000	1	125.1020	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]CC){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.7850	0.000	1	126.7850	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6793	1.097	3	125.6793	1.204	3	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.6245	1.187	2	123.8083	2.373	4	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.9920	0.322	2	123.8083	2.373	4	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6]C[6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6]C[6]CC){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.5310	0.000	1	125.5310	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[3x6]CC){2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5070	0.000	1	125.5070	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[5,6]CH){1|C<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.4355	0.144	2	125.4355	0.021	2	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.1940	0.000	1	125.1855	0.000	2	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6,6]HH){2|C<3>,2|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.1770	0.000	1	125.1855	0.000	2	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9820	0.000	1	125.7986	0.012	8	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.6620	0.000	1	125.7986	0.012	8	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7956	0.089	5	125.7986	0.012	8	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7670	0.000	1	125.7986	0.012	8	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.6810	0.000	1	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|S<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.1690	0.000	1	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8630	0.000	1	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4006	1.576	13	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.5493	0.069	3	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|N<3>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.9567	1.551	3	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7057	0.283	4	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	123.2310	0.000	1	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.8020	0.000	1	125.1534	1.774	28	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[5]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]C[6]N[5]H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.3590	0.000	1	128.3590	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]CH){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7630	0.000	1	125.7630	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6,6]HH){2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.0440	0.000	1	125.0440	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.3800	0.000	1	126.3702	3.040	6	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6510	0.000	1	126.3702	3.040	6	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7720	0.000	1	126.3702	3.040	6	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CC){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.1393	2.405	3	126.3702	3.040	6	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9820	0.000	1	125.3370	1.285	10	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.2380	2.427	2	125.3370	1.285	10	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6790	0.150	2	125.3370	1.285	10	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]CH){1|C<4>,2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5108	0.780	5	125.3370	1.285	10	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	126.9660	0.000	1	130.5703	52.692	3	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH){2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8190	0.000	1	130.5703	52.692	3	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HH){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	138.9260	0.000	1	130.5703	52.692	3	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HO)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]N[6]HO){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	123.7700	0.000	1	123.7700	0.000	1	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]CC)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6]O[6]CC){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	116.4035	12.808	2	116.4035	164.040	2	125.3634	8.150	81	125.3997	8.136	87	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]PdH)(N[5a]C[5a]H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|Pd<5>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6]PdH)(N[5a]C[5a]H){1|Pd<5>,1|C<4>,4|H<1>}	H(N[5a]C[5a,6]C[5a])	125.5520	0.000	1	125.5520	0.000	1	125.5520	0.000	1	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[4,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8970	0.000	1	122.5122	22.589	4	122.5122	22.589	4	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[4,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[4,6]C[4]2N[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	121.3840	5.123	3	122.5122	22.589	4	122.5122	22.589	4	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H){2|C<4>,6|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9600	0.000	1	125.9600	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6]N[5]H)(N[5a]C[5a,6a]H){2|C<4>,6|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.6090	0.000	1	127.6090	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,2|C<3>,2|C<4>,2|S<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[5,6]C[6,6]S[5]2)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	126.8650	0.000	1	126.8650	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]C[5]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	129.6190	0.000	1	129.6190	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]O[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]O[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	124.3690	0.000	1	124.3690	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,2|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	120.5150	0.000	1	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.8113	5.594	3	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7340	0.000	1	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5803	0.461	3	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0180	0.000	1	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9740	0.000	1	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0060	0.000	1	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8400	0.000	1	124.6052	9.170	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8750	0.000	1	125.6457	0.387	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.0713	1.156	3	125.6457	0.387	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8324	0.193	8	125.6457	0.387	12	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.3360	0.000	1	122.3360	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]C[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.6670	0.000	1	122.6670	0.000	1	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	127.6350	0.000	1	125.8427	1.885	4	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[5,6]O[5,6]O[5]H)(N[5a]C[5a,6a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.2453	0.828	3	125.8427	1.885	4	125.3087	4.783	35	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]S[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5,6])(C[6,6]C[6,6]S[6]H)(N[5a]C[5a,6a]H){1|N<3>,6|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0130	0.000	1	126.0130	0.000	1	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]O[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[3x6]O[6]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	127.7770	1.001	2	127.7770	1.003	2	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[5a,6]C[6]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[5a,6]C[6]2)(N[5a]C[5a,6a]H){4|C<3>,4|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.3180	0.000	1	126.3180	0.000	1	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6,6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4220	0.000	1	125.4220	0.000	1	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H){1|N<3>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.6040	0.000	1	125.9538	0.147	5	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]C[6]C)(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7913	0.139	4	125.9538	0.147	5	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H){1|S<4>,2|C<3>,2|H<1>,4|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	131.2060	0.000	1	127.6655	25.070	2	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]C[6,6]N[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	124.1250	0.000	1	127.6655	25.070	2	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9470	0.457	2	125.9393	3.906	7	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]C)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9362	2.410	5	125.9393	3.906	7	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9545	0.131	2	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.3170	0.000	1	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	124.8530	0.000	1	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7705	0.067	2	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.5650	0.000	1	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5340	0.168	2	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,2|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.2740	0.000	1	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.1191	1.323	19	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	123.2530	0.000	1	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.7650	2.337	4	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7260	0.000	1	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7563	0.159	3	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8700	0.110	2	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]C[6]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.1263	0.039	3	125.7027	2.023	43	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]O[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]O[6]C)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9030	0.000	1	125.9030	0.000	1	125.8905	2.427	63	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]C)(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8690	0.000	1	125.8690	0.000	1	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[5a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0610	0.000	1	126.0610	0.000	1	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]C)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4090	0.246	2	125.4090	0.061	2	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<2>,1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0030	0.000	1	126.1436	1.425	5	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]C)(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.1788	1.375	4	126.1436	1.425	5	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.3320	0.000	1	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.5830	0.000	1	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7790	0.083	4	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7775	0.008	2	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	124.7260	0.869	3	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|H<1>,1|S<4>,2|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.3870	0.000	1	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.6363	0.425	3	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	127.7400	0.000	1	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]N[6]H)(N[5a]C[5a,6a]H){2|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.6640	0.000	1	125.7332	0.815	17	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]C[6a]O[6]H)(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.6680	0.000	1	125.6680	0.000	1	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[5,6]C[6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[5,6]C[6a]H)(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.5840	0.000	1	125.5840	0.000	1	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[6,6]C[6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6]N[6,6]C[6a]H)(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9010	0.141	3	125.9010	0.020	3	125.8027	0.666	31	125.6149	3.372	134	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6,6]N[5,5,6]C[5,6]2)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,5,6,6]N[5,5,6]C[5,6]2)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>,5|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	128.6840	0.000	1	128.6840	0.000	1	128.5710	0.026	2	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6,6]N[5,5,6]N[5,6,6]C[5,6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	C[5a,6](C[5,5,6,6]N[5,5,6]N[5,6,6]C[5,6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,4|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.4580	0.000	1	128.4580	0.000	1	128.5710	0.026	2	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6]C[5,5]N[5,6]C[5])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5,5,6]C[5,5]N[5,6]C[5])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,4|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.7590	0.000	1	124.7590	0.000	1	126.5535	6.440	2	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,5,6]N[5,5,6,6]C[5,5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<4>,2|C<3>,3|C<4>}	C[5a,6](C[5,5,6]N[5,5,6,6]C[5,5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,2|H<1>,5|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	128.3480	0.000	1	128.3480	0.000	1	126.5535	6.440	2	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,4|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.3600	0.000	1	123.7345	5.285	2	123.7345	5.285	2	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5,6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,6,6]C[5,6]N[5,6]C[6])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.1090	0.000	1	123.7345	5.285	2	123.7345	5.285	2	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.4010	0.000	1	125.6284	0.206	5	125.6284	0.206	5	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8790	0.000	1	125.6284	0.206	5	125.6284	0.206	5	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[3x6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[3x6]C[6,6]N[4x6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6207	0.596	3	125.6284	0.206	5	125.6284	0.206	5	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[3x5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5,6]C[3x5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	123.5280	0.000	1	123.5280	0.000	1	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.6770	0.000	1	124.8807	4.365	3	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5,6]C[5,6]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.9825	1.972	2	124.8807	4.365	3	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.6270	0.000	1	125.6270	0.000	1	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]C[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]C[5a])(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,7|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.5070	0.000	1	125.5070	0.000	1	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.1410	0.000	1	125.9550	0.069	2	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7690	0.000	1	125.9550	0.069	2	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6](C[5,6]C[5,6a]N[5,6]O)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]N[5,6]O)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	127.4650	0.000	1	127.4650	0.000	1	125.4088	2.257	9	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9560	0.000	1	125.9560	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[5,6]N[6,6]Cl)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6](C[6,6]C[5,6]N[6,6]Cl)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.8060	0.000	1	126.8060	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[5,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]C[5,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.7980	0.000	1	122.7980	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6]C[6a]O[6])(C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6](C[6,6]C[6,6]C[6a]O[6])(C[5a,6]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,7|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8245	0.040	2	125.8245	0.002	2	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){3|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4795	0.083	2	125.4795	0.007	2	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6a]N[6,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](C[6,6]C[6,6a]N[6,6]C)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8150	0.000	1	125.8150	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){4|C<3>,4|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.9850	0.000	1	125.9850	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]N[5a,6]C[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]N[5a,6]C[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,3|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.3070	0.000	1	125.3070	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6,6]-4:C[5a,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6](C[6,6]C[6,6]N[6,6]H)(C[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a]H){1|N<2>,2|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4980	0.000	1	125.4980	0.000	1	125.5248	0.980	11	125.6552	2.239	31	125.5826	6.411	499	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	125.6177	1.672	3	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]N[5a])	127.5550	0.638	4	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,2|N<3>}	H(N[5a]C[5a,6a]N[5a])	128.5381	1.386	8	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|N<2>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.3560	0.000	1	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	126.5340	0.000	1	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<3>,1|I<1>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.5420	0.000	1	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]N[5a])	130.3820	0.000	1	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	124.2400	0.000	1	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a])(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	123.9410	0.000	1	127.1130	4.377	21	127.1130	4.377	21	127.1130	4.377	21	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a])(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	132.7050	0.000	1	132.7050	0.000	1	132.7050	0.000	1	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.2890	0.000	1	124.2890	0.000	1	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]N[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]N[5a])	123.9790	0.000	1	127.0825	12.907	4	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]N[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.2450	0.000	1	127.0825	12.907	4	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]N[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]N[5a])	130.0530	1.841	2	127.0825	12.907	4	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]N[5a]H){1|C<3>,1|C<4>,2|F<1>}	H(N[5a]C[5a,6a]N[5a])	129.2910	5.051	7	128.4391	21.847	10	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]N[5a]H){2|C<3>,2|F<1>}	H(N[5a]C[5a,6a]N[5a])	126.4513	3.649	3	128.4391	21.847	10	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.1400	0.264	3	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|Cl<1>,1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	128.1750	0.000	1	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	127.8050	3.997	4	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	130.8940	0.000	1	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]N[5a])	125.4347	3.062	3	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(N[5a]C[5a,6a]N[5a])	124.0635	0.142	2	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.6517	1.518	3	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]N[5a])	127.4597	3.114	3	126.1737	8.559	20	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]N[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]N[5a])	126.8720	3.915	2	126.8720	15.324	2	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.3140	0.000	1	124.3140	0.000	1	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]N[5a]H){1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	123.9570	0.000	1	123.9570	0.000	1	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	124.0157	0.142	4	124.0157	0.020	4	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(N[5a]N[5a]H){1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]N[5a])	124.8100	0.045	2	124.8100	0.002	2	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]N[5a])	126.8610	0.000	1	126.8610	0.000	1	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>}	H(N[5a]C[5a,6a]N[5a])	130.1680	0.000	1	130.1680	0.000	1	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	126.8773	3.184	18	126.7423	9.922	19	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,2|O<2>}	H(N[5a]C[5a,6a]N[5a])	124.3130	0.000	1	126.7423	9.922	19	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N)(N[5a]N[5a]H){1|C<3>,1|H<1>,1|N<3>}	H(N[5a]C[5a,6a]N[5a])	128.0660	0.000	1	128.0660	0.000	1	126.5878	10.553	67	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]N[5a])	123.8220	0.000	1	127.2673	8.969	3	126.1430	6.963	5	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	129.2480	0.000	1	127.2673	8.969	3	126.1430	6.963	5	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]N[5a])	128.7320	0.000	1	127.2673	8.969	3	126.1430	6.963	5	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	123.9920	0.000	1	123.9920	0.000	1	126.1430	6.963	5	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(N[5a]N[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	124.9210	0.000	1	124.9210	0.000	1	126.1430	6.963	5	126.6411	10.591	73	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5,6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[5,6a])(N[5a]C[5a]H){1|H<1>,1|O<1>,2|N<3>}	H(N[5a]C[5a,6a]C[5a])	126.9290	0.000	1	126.9290	0.000	1	126.9290	0.000	1	126.8360	0.017	2	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[5,6a])(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[5,6a])(N[5a]N[5a]H){1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]N[5a])	126.7430	0.000	1	126.7430	0.000	1	126.7430	0.000	1	126.8360	0.017	2	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(N[6a]C[6a])	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(N[5a]C[5a,5a]C[5a,6a])	125.8650	0.000	1	125.8650	0.000	1	125.8650	0.000	1	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.0100	0.000	1	125.3312	4.689	5	125.3615	3.756	6	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.6615	1.806	4	125.3312	4.689	5	125.3615	3.756	6	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(N[6a]C[6a]){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5130	0.000	1	125.5130	0.000	1	125.3615	3.756	6	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[5a,6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[5a,6a]){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.0220	2.878	3	124.0220	8.285	3	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a]){5|C<3>}	H(N[5a]C[5a,6a]2)	123.4850	3.688	4	123.4850	13.604	4	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.8610	0.045	2	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.4700	0.000	1	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|C<4>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.6660	0.000	1	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]2)	125.6780	0.000	1	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.8240	0.068	2	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.4740	0.000	1	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]){5|C<3>}	H(N[5a]C[5a,6a]2)	125.6550	0.018	2	125.3968	0.628	10	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a])	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[6a]C[6a,6a]){4|C<3>}	H(N[5a]C[5a,6a]2)	124.7260	0.000	1	124.7260	0.000	1	124.7056	4.422	18	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	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])	H(N[5a]C[5a,6a]2)	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>}	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>}	H(N[5a]C[5a,6a]2)	124.9380	0.000	1	124.9380	0.000	1	124.9380	0.000	1	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]C[5a,6]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|S<2>}	H(N[5a]C[5a,6a]C[5a])	125.8010	0.000	1	125.8010	0.000	1	125.8010	0.000	1	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.4780	0.000	1	123.4780	0.000	1	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3020	0.895	2	130.5437	54.376	3	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	139.0270	0.000	1	130.5437	54.376	3	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0495	0.074	2	125.0495	0.006	2	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.3395	0.255	2	124.9650	0.501	7	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4060	0.000	1	124.9650	0.501	7	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1303	0.945	3	124.9650	0.501	7	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,1|S<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2790	0.000	1	124.9650	0.501	7	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]N[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]N[6a]){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3740	0.000	1	125.3740	0.000	1	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5950	0.000	1	125.5950	0.000	1	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.3510	0.000	1	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.0547	0.094	3	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5890	0.000	1	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1965	1.775	4	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7920	0.000	1	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.4690	0.000	1	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6060	0.000	1	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|S<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5200	0.748	2	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0035	0.988	2	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7711	0.144	10	125.5198	0.818	26	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|N<2>,1|P<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9780	0.000	1	125.9780	0.000	1	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Br<1>,1|C<4>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	120.8240	0.000	1	124.2375	23.304	2	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.6510	0.000	1	124.2375	23.304	2	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3550	0.721	2	126.3550	0.520	2	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.8640	0.136	3	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.7390	0.000	1	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|I<1>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	127.3880	0.000	1	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>}	H(N[5a]C[5a,6a]C[5a])	125.8885	1.474	2	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,1|N<3>,1|S<2>}	H(N[5a]C[5a,6a]C[5a])	126.9350	0.199	2	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|N<2>,2|N<3>}	H(N[5a]C[5a,6a]C[5a])	126.2274	0.615	8	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.2599	2.439	21	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.0190	0.000	1	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1117	1.173	3	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.7880	0.000	1	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){2|Cl<1>,1|H<1>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	127.1890	0.177	2	126.8703	3.121	45	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.1830	0.000	1	125.8320	3.650	2	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)(N[6a]C[6a]){1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.4810	0.000	1	125.8320	3.650	2	126.2628	4.515	93	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	122.3830	0.000	1	122.3830	0.000	1	122.3830	0.000	1	125.9363	4.684	121	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]H)	H(N[5a]C[5a,6a]C[5,5a])	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[5a,6a](C[5a,6a]C[5a,6a]C[5,5a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5,5a]H){1|Se<2>,1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	125.8600	0.030	2	125.8600	0.001	2	125.8600	0.001	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,5a]H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	H(N[5a]C[5a,5a]C[5a,6a])	125.2767	1.203	4	125.2767	1.448	4	125.2767	1.448	4	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	126.2400	0.245	3	126.2986	0.037	5	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	126.3865	0.015	2	126.2986	0.037	5	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	126.1670	0.000	1	126.1670	0.000	1	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	126.9160	2.640	2	125.2657	11.656	3	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	121.9650	0.000	1	125.2657	11.656	3	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	126.1973	0.086	3	126.1973	0.007	3	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	H(N[5a]C[5a,5a]C[5a,6a])	129.2120	0.000	1	129.9450	1.075	2	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	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>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	H(N[5a]C[5a,5a]C[5a,6a])	130.6780	0.000	1	129.9450	1.075	2	126.5671	4.106	14	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	123.1680	0.000	1	123.0300	0.038	2	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	122.8920	0.000	1	123.0300	0.038	2	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	127.0820	0.000	1	125.0475	8.278	2	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,5,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<4>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.0130	0.000	1	125.0475	8.278	2	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0210	0.000	1	127.5430	4.633	2	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5,6,6]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	129.0650	0.000	1	127.5430	4.633	2	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|N<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.8935	1.394	2	126.5860	1.255	3	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9710	0.000	1	126.5860	1.255	3	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.2273	0.626	7	126.2309	0.938	16	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	127.2493	1.861	3	126.2309	0.938	16	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7260	0.174	6	126.2309	0.938	16	126.0278	2.317	25	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){1|B<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]B[5a])	124.7030	0.208	4	124.0293	3.706	9	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])(H){2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){1|B<3>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]B[5a])	122.9083	2.548	4	124.0293	3.706	9	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]N[5a])(H){2|Li<4>,1|H<1>,1|N<3>,1|N<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){2|Li<4>,1|B<3>,1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]B[5a])	125.8190	0.000	1	124.0293	3.706	9	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]B[5a]O[5a])(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){1|B<3>,1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]B[5a])	120.1050	0.000	1	120.1050	0.000	1	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]B[5a])	113.2540	0.000	1	123.3973	13.519	13	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]B[5a])	123.6191	2.710	7	123.3973	13.519	13	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:B[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H)	H(N[5a]C[5a,6a]B[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]B[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]B[5a])	125.1154	0.208	5	123.3973	13.519	13	123.5015	9.366	23	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,5])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	127.0230	0.000	1	127.0230	0.000	1	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6,6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6,6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5,5a])	126.1460	0.000	1	126.1460	0.000	1	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5,5a])	126.2720	0.000	1	125.0793	1.725	12	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	125.1673	1.210	10	125.0793	1.725	12	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	123.0070	0.000	1	125.0793	1.725	12	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.0670	0.000	1	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.5042	0.169	4	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.7465	0.688	2	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>,4|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	129.1610	0.311	2	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.1355	0.064	4	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	125.7720	0.198	2	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5,5a])	126.5560	0.000	1	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.2730	0.000	1	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	126.4483	0.301	4	126.6003	0.845	21	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5,5a])	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>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(N[5a]C[5,5a]H)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5,5a])	128.7000	0.000	1	128.7000	0.000	1	126.1508	1.747	36	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,5a]C[5a,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,5a]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,5a]C[5a,6a])	126.1840	0.025	2	126.1840	0.001	2	126.1840	0.001	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H){3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5115	0.272	2	125.5115	0.074	2	126.3877	2.340	3	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]N[6])(N[5a]C[5a,6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6,6a]C[6,6a]N[6])(N[5a]C[5a,6]H){2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	128.1400	0.000	1	128.1400	0.000	1	126.3877	2.340	3	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a,6a]C[6a,6a]2)(N[5a]C[5a,6]H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	121.3840	0.000	1	121.3840	0.000	1	121.3840	0.000	1	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a,6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a,6]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.5220	0.000	1	125.5220	0.000	1	125.5220	0.000	1	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7640	0.000	1	125.9278	0.346	14	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0862	0.908	6	125.9278	0.346	14	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8154	0.132	7	125.9278	0.346	14	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4190	0.000	1	126.0536	0.263	5	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[3x6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.2122	0.428	4	126.0536	0.263	5	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[4,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	129.1072	4.381	4	129.1072	19.197	4	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8450	0.000	1	125.7717	0.015	3	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8380	0.000	1	125.7717	0.015	3	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6320	0.000	1	125.7717	0.015	3	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|F<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.2090	0.000	1	126.2090	0.000	1	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.3360	0.000	1	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4110	0.000	1	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.3585	2.211	2	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	127.8810	0.000	1	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.7596	2.411	8	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6697	0.460	4	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9900	0.000	1	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,2|C<3>,2|C<4>,2|S<2>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.5520	0.000	1	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	121.9590	0.000	1	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[5,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.1466	1.102	15	125.9372	2.909	35	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8905	0.334	2	125.8905	0.112	2	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.4830	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0200	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	121.7960	0.157	2	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.8680	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9130	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6500	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.9410	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.3447	1.984	7	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8040	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.1550	1.172	2	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9155	0.112	2	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.0230	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5066	0.673	5	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	123.1770	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.8410	0.173	2	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5836	1.700	40	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0284	0.138	5	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8500	0.000	1	125.4344	2.468	75	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]O)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.0120	0.000	1	126.0120	0.000	1	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|O<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.4202	0.885	4	125.3892	0.568	6	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.8380	0.000	1	125.3892	0.568	6	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8160	0.000	1	125.3892	0.568	6	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|F<1>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]F){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9630	0.000	1	125.9630	0.000	1	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.4857	1.769	3	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8167	0.753	4	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	124.0280	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.9483	1.204	3	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	122.1870	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	123.0590	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.1660	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	128.2250	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.9895	2.473	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.7980	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.8243	0.498	20	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.9160	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.1125	0.515	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6330	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.3605	0.243	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.1850	0.188	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	127.0450	1.332	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.8335	0.029	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.2160	0.221	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.7003	1.421	10	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.7432	0.264	5	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.7586	1.377	8	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	109.7585	22.221	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	122.9528	1.574	4	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	124.6903	1.228	3	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.5660	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.3100	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.6644	1.500	5	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.9775	0.334	2	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<3>,3|C<3>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	111.4340	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|N<4>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0004	1.142	5	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.2183	0.483	3	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|F<1>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.5810	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.0078	1.363	30	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a,6])	125.9020	0.000	1	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.7433	0.214	10	125.3551	10.106	144	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	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>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	126.2720	0.000	1	125.0800	2.842	2	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	H(N[5a]C[5a,6a]C[5a,6])	123.8880	0.000	1	125.0800	2.842	2	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]S[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	127.9925	1.061	2	127.9925	1.127	2	125.5660	6.381	295	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6,6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6,6a])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	125.0510	2.263	2	125.0510	5.120	2	125.5423	3.284	3	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	126.5250	0.000	1	126.5250	0.000	1	125.5423	3.284	3	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[3x6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H){5|C<3>}	H(N[5a]C[5a,6a]2)	125.3080	1.291	2	125.3080	1.667	2	125.3080	1.667	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5,6a]C[5,6a]2)(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.4400	0.000	1	125.4400	0.000	1	125.0075	0.374	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(N[5a]C[5a,6a]H){2|H<1>,3|C<3>,3|C<4>}	H(N[5a]C[5a,6a]2)	124.5750	0.000	1	124.5750	0.000	1	125.0075	0.374	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.8540	0.000	1	124.2493	2.182	3	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]2)	123.4470	0.709	2	124.2493	2.182	3	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	H(N[5a]C[5a,6a]2)	124.7436	1.884	12	124.8729	3.111	14	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.6490	0.021	2	124.8729	3.111	14	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.1020	0.000	1	125.7625	0.873	2	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|N<3>,6|C<3>}	H(N[5a]C[5a,6a]2)	126.4230	0.000	1	125.7625	0.873	2	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|C<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.9754	0.331	19	125.7660	0.559	21	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	123.7770	0.682	2	125.7660	0.559	21	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.4610	0.124	2	125.4610	0.015	2	125.3453	1.651	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6,6a]C[6,6a,6a]C[6])(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	122.8160	2.510	2	122.8160	6.301	2	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){2|H<1>,3|C<3>,3|C<4>}	H(N[5a]C[5a,6a]2)	124.8800	0.000	1	125.3466	1.170	8	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.3510	0.000	1	125.3466	1.170	8	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|O<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.4237	1.260	6	125.3466	1.170	8	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.9930	0.000	1	125.8290	0.020	4	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.7743	0.112	3	125.8290	0.020	4	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]S[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]S[6])(N[5a]C[5a,6a]H){1|N<3>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.5020	0.078	3	125.5020	0.006	3	125.1898	1.747	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|O<2>,6|C<3>}	H(N[5a]C[5a,6a]2)	120.8060	0.000	1	120.8060	0.000	1	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.2415	0.117	2	125.2415	0.014	2	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|C<4>,6|C<3>}	H(N[5a]C[5a,6a]2)	124.9455	0.322	2	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|Cl<1>,1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.6930	0.000	1	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.5980	0.000	1	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	126.1203	1.094	14	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.3080	0.255	2	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	126.6880	1.937	2	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.6268	0.783	4	125.8987	1.047	26	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]N[6a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	126.8360	0.706	2	126.8360	0.498	2	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]O[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]O[6a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	126.3980	0.000	1	126.3980	0.000	1	125.7726	1.774	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	H(N[5a]C[5a,6a]2)	125.2870	0.000	1	125.2870	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H){5|C<3>}	H(N[5a]C[5a,6a]2)	125.3630	0.000	1	125.3630	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.3225	0.476	2	124.1810	2.645	4	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]2)	123.0395	1.580	2	124.1810	2.645	4	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,5|C<3>}	H(N[5a]C[5a,6a]2)	124.3385	0.992	2	125.0210	1.890	3	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H){1|C<4>,1|N<2>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]2)	126.3860	0.000	1	125.0210	1.890	3	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]2)	120.9310	0.000	1	123.7400	3.891	4	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0340	0.000	1	123.7400	3.891	4	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.4975	0.979	2	123.7400	3.891	4	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]O)(N[5a]C[5a,6a]H){1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.2670	0.000	1	125.2670	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H){1|S<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.4967	0.116	4	125.9212	0.911	5	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]C[6a])(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,5|C<3>}	H(N[5a]C[5a,6a]2)	127.6190	0.000	1	125.9212	0.911	5	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a]N[6a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.6850	0.035	2	125.6850	0.001	2	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,4|C<3>}	H(N[5a]C[5a,6a]2)	123.0830	0.000	1	123.0830	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]2)	127.2487	0.448	3	124.7765	7.425	6	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	122.3043	0.167	3	124.7765	7.425	6	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.2942	0.085	5	125.2642	0.030	9	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]C[5])(N[5a]C[5a,6a]H){1|Se<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.2267	0.256	4	125.2642	0.030	9	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	126.0120	0.000	1	126.0120	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5a])(N[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.6437	0.070	4	125.6437	0.005	4	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.7210	0.378	2	125.7210	0.143	2	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]P[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|P<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]P[5])(N[5a]C[5a,6a]H){2|H<1>,2|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.5105	0.030	2	125.5105	0.001	2	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[5])(N[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.1400	0.000	1	125.1400	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]C[6])(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.0180	0.000	1	126.0180	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]N[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]N[6])(N[5a]C[5a,6a]H){2|C<4>,4|C<3>}	H(N[5a]C[5a,6a]2)	127.2820	0.000	1	127.2820	0.000	1	125.1480	1.939	49	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.2540	0.000	1	125.8960	0.256	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.5380	0.000	1	125.8960	0.256	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.0320	0.000	1	126.0320	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.0430	0.000	1	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.7090	0.000	1	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.9450	1.129	2	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.4523	0.078	3	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	127.6955	2.399	2	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.3838	1.212	4	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.9615	0.797	2	125.5232	1.962	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.5460	0.011	2	125.5460	0.000	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.2070	0.000	1	125.2070	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.7600	0.942	2	125.0815	1.433	32	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.7267	0.084	3	125.0815	1.433	32	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0336	1.271	27	125.0815	1.433	32	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|C<2>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.9865	0.366	19	125.9865	0.134	19	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.8630	0.061	2	126.6388	3.039	23	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.9666	1.693	19	126.6388	3.039	23	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0400	0.000	1	126.6388	3.039	23	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.5600	0.000	1	126.6388	3.039	23	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	126.1930	0.041	2	125.7698	2.357	20	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	H(N[5a]C[5a,6a]2)	124.7680	0.000	1	125.7698	2.357	20	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a,6a]2)	125.6750	0.000	1	125.7698	2.357	20	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]2)	125.6820	0.279	2	125.7698	2.357	20	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	127.9060	0.000	1	125.7698	2.357	20	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	125.6382	1.792	13	125.7698	2.357	20	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	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>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0810	0.000	1	125.0810	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	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>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	124.8360	0.000	1	124.8360	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.1680	0.000	1	125.1680	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.4180	0.000	1	124.0090	0.335	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]2)	123.6000	0.000	1	124.0090	0.335	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.3860	0.000	1	125.3860	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.5300	0.000	1	125.5300	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	128.9620	0.000	1	128.9620	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.7272	1.396	5	124.7272	1.949	5	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]C){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	128.7710	0.000	1	128.7710	0.000	1	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.1835	1.187	2	126.1835	1.410	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	126.1640	0.000	1	125.3920	1.192	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6,6a]O){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.6200	0.000	1	125.3920	1.192	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.6930	0.000	1	125.2045	2.252	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|O<2>,6|C<3>}	H(N[5a]C[5a,6a]2)	124.7666	2.165	5	125.2045	2.252	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.5130	0.139	2	125.2045	2.252	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){7|C<3>}	H(N[5a]C[5a,6a]2)	125.2475	1.917	4	125.2045	2.252	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.2960	0.000	1	125.2045	2.252	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.6150	0.006	2	125.2045	2.252	15	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<2>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.4933	0.082	4	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.5630	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	120.8890	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.6375	0.225	4	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.4220	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.4780	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	127.2065	2.472	4	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.9915	0.347	2	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a,6a]2)	123.1580	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0810	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.3650	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|C<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.5450	0.023	2	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.5680	0.000	1	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0823	2.131	4	125.2598	2.831	28	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.2015	0.558	2	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.7440	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.4807	0.667	6	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.2217	1.725	10	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	123.3140	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	125.9010	0.182	2	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.8174	0.480	11	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.6681	0.362	8	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.8130	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0216	1.182	8	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.1040	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.3380	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.3257	1.751	19	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|N<2>}	H(N[5a]C[5a,6a]2)	125.8960	0.140	2	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	128.2840	2.671	2	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	126.3055	1.803	6	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.9907	2.172	7	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.6985	3.331	2	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	127.2372	1.920	5	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.1810	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.0388	1.256	16	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.9228	0.764	4	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]2)	124.5890	0.000	1	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.3178	1.915	148	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){5|C<3>}	H(N[5a]C[5a,6a]2)	125.4855	0.156	2	125.4049	3.002	267	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.5445	0.424	8	125.2628	0.405	12	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.6995	0.656	4	125.2628	0.405	12	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	124.9460	2.173	4	125.7510	2.535	11	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	127.0370	0.000	1	125.7510	2.535	11	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	128.3180	0.000	1	125.7510	2.535	11	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	125.6548	0.287	4	125.7510	2.535	11	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.5030	0.000	1	125.7510	2.535	11	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.6834	0.273	5	125.2298	0.797	12	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]C){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	124.9059	1.057	7	125.2298	0.797	12	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|C<4>,3|C<3>}	H(N[5a]C[5a,6a]2)	121.9213	2.484	3	124.5693	5.709	9	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.8933	0.596	6	124.5693	5.709	9	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	125.8995	0.247	2	125.8995	0.061	2	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	125.8776	0.297	7	125.4291	2.353	9	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){4|C<3>}	H(N[5a]C[5a,6a]2)	123.8595	3.458	2	125.4291	2.353	9	125.4606	2.607	498	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a,6a]H)(N[6a]C[6a]C){1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]2)	126.2050	0.028	2	126.2050	0.001	2	126.2050	0.001	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.6765	0.192	4	125.6765	0.037	4	125.6893	0.019	8	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])2(H){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(N[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]2)	125.7020	0.089	4	125.7020	0.008	4	125.6893	0.019	8	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,6a]2)	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>}	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>}	H(N[5a]C[5a,6a]2)	125.1440	0.000	1	125.1440	0.000	1	125.1440	0.000	1	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.3560	2.078	3	124.3560	4.318	3	124.3559	12.207	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7090	0.000	1	124.3559	14.359	14	124.3559	12.207	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2495	1.737	8	124.3559	14.359	14	124.3559	12.207	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	122.0180	6.702	4	124.3559	14.359	14	124.3559	12.207	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6,6a]C[5a,6]C[6,6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2060	0.000	1	124.3559	14.359	14	124.3559	12.207	17	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H){1|C<4>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6780	0.000	1	125.7675	0.016	2	125.7675	0.016	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]N[5])(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8570	0.000	1	125.7675	0.016	2	125.7675	0.016	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]2)(H){1|C<4>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H){1|C<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4044	0.248	7	125.4044	0.061	7	125.5772	9.781	15	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(N[5a]C[5a]H){1|C<4>,2|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.4427	1.033	3	121.4427	1.067	3	125.5772	9.781	15	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.7090	0.000	1	123.7090	0.000	1	125.5772	9.781	15	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]N[5a])(N[5a]C[5a]H){1|C<4>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4910	0.000	1	126.4910	0.000	1	125.5772	9.781	15	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])2(N[5a]C[5a]H){1|C<4>,2|C<3>,2|N<3>}	H(N[5a]C[5a,6a]C[5a])	130.4330	1.984	3	130.4330	3.936	3	125.5772	9.781	15	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8113	0.742	3	126.5090	0.733	4	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6020	0.000	1	126.5090	0.733	4	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.9844	3.659	19	126.9844	13.387	19	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2960	0.000	1	126.2960	0.000	1	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3582	4.469	4	125.6624	7.516	10	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.0520	0.000	1	125.6624	7.516	10	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|H<1>,1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6278	1.166	5	125.6624	7.516	10	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	129.0390	0.000	1	129.0390	0.000	1	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0246	2.136	5	126.0246	4.560	5	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a]H){1|N<3>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.8735	0.342	2	128.8735	0.117	2	126.6326	8.751	42	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9555	0.076	2	125.9555	0.006	2	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.2280	0.000	1	127.2280	0.000	1	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[3x6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6657	1.363	3	126.6657	1.859	3	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1117	1.163	10	126.1770	2.232	22	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2313	1.774	12	126.1770	2.232	22	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7420	0.000	1	125.7420	0.000	1	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.7730	0.000	1	125.0503	8.117	3	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6890	0.349	2	125.0503	8.117	3	126.1226	2.343	32	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5,6]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5,6]N[5a])(H){1|O<1>,2|N<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<3>,3|C<4>}	H(N[5a]C[5a,6a]C[5a])	126.7900	0.000	1	126.7900	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]C[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2040	0.000	1	125.2040	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.0747	0.935	3	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	122.8265	3.183	2	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5140	4.231	2	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.6970	4.998	2	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9610	0.031	2	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.6750	0.000	1	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7530	0.396	2	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3768	0.225	4	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.3165	1.108	2	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.5963	1.435	3	125.4492	4.355	23	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	130.1930	0.000	1	130.1930	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1950	0.127	2	125.1950	0.016	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.1530	0.000	1	124.9505	0.082	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7480	0.000	1	124.9505	0.082	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8110	0.000	1	124.8110	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2010	0.000	1	125.2010	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6850	0.000	1	125.6850	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.6610	0.000	1	125.5427	1.888	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|O<2>}	H(N[5a]C[5a,6a]C[5a])	124.7900	0.000	1	125.5427	1.888	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3330	0.000	1	125.5427	1.888	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7230	0.000	1	125.5427	1.888	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.5430	0.000	1	125.5427	1.888	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|O<2>}	H(N[5a]C[5a,6a]C[5a])	124.8745	0.108	2	125.5427	1.888	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|Cl<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6610	0.000	1	125.6610	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6320	0.007	2	125.6320	0.000	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.1470	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.8355	0.370	2	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4022	1.423	77	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4710	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7580	4.842	2	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4525	0.988	43	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.8847	0.885	4	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9933	1.687	4	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	121.9190	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8000	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4560	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0685	0.274	2	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	122.5235	3.156	2	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.5739	1.680	30	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1108	0.953	21	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2685	0.100	2	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.3152	1.368	4	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.2800	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9732	1.431	37	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3470	0.000	1	125.2915	2.074	237	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.6243	1.510	6	125.2665	1.532	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8169	0.630	7	125.2665	1.532	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6410	0.000	1	125.6410	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|S<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]S)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.4440	0.000	1	124.4440	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	H(N[5a]C[5a,6a]C[5a])	123.9570	0.000	1	123.9570	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.1580	1.252	2	124.1580	1.566	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1430	0.000	1	126.1430	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.1680	0.000	1	127.1680	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|O<1>,1|S<4>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<4>,1|S<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3670	0.000	1	125.3670	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9030	0.000	1	124.9030	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.0870	0.000	1	127.0870	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5050	0.000	1	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2330	0.000	1	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9255	0.035	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.9430	2.408	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.4390	2.464	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.8820	1.276	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4495	0.053	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5215	0.214	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7080	0.000	1	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1240	0.000	1	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9210	0.884	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5930	0.142	4	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.5313	1.522	3	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.9390	0.000	1	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4080	0.083	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6250	0.140	2	125.5568	1.319	30	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.6865	0.045	2	124.6865	0.002	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3850	0.000	1	125.3850	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5880	0.000	1	124.5428	3.837	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	121.7880	0.000	1	124.5428	3.837	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.7483	2.114	6	124.5428	3.837	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6805	0.169	2	124.5428	3.837	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2170	0.000	1	124.5428	3.837	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3065	1.391	2	124.5428	3.837	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1370	0.075	2	125.1370	0.006	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.0550	0.000	1	124.8023	3.855	4	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9610	0.000	1	124.8023	3.855	4	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0965	0.801	2	124.8023	3.855	4	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|Br<1>,1|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0210	0.000	1	125.0210	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|Cl<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2830	0.000	1	125.2830	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.2230	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2948	1.121	33	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	126.4180	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.8584	0.617	5	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.8820	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|P<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.8770	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2200	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.4930	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.5290	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6440	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0849	2.156	25	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.5080	1.636	2	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|O<2>}	H(N[5a]C[5a,6a]C[5a])	127.2860	0.000	1	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1975	0.313	2	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0018	0.937	4	125.0892	2.355	80	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2600	0.431	2	124.8297	0.649	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.9690	0.000	1	124.8297	0.649	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3870	0.000	1	125.3870	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(N[5a]C[5a]H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0190	0.000	1	125.0190	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6940	0.092	2	125.6940	0.008	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Br)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3970	0.000	1	126.3970	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	122.4810	0.000	1	124.9381	11.933	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6003	5.249	4	124.9381	11.933	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|S<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5260	0.000	1	124.9381	11.933	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.6783	1.493	3	124.9381	11.933	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8630	0.199	2	125.8630	0.040	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|Br<1>,1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0260	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3278	0.415	9	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|F<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6520	0.530	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.8530	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0245	4.793	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.5164	1.391	12	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5140	0.013	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5821	2.143	415	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5312	0.469	9	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8985	0.312	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4198	0.753	6	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4465	0.413	4	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|P<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3160	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9560	1.291	7	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	122.6660	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|S<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1900	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1680	0.134	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3233	0.066	3	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0810	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2030	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|F<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.1790	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|F<1>}	H(N[5a]C[5a,6a]C[5a])	124.4295	3.982	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.6370	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2195	1.422	197	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0400	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Se<2>,1|C<2>,1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5820	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Se<2>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3455	0.141	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|B<3>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.9480	0.864	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7060	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2710	0.000	1	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1158	0.849	5	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.7070	5.391	2	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6233	0.986	12	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4215	0.267	4	125.4322	3.483	714	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9141	0.751	18	125.9141	0.564	18	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.8250	0.000	1	126.8250	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[6a]C)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1570	0.255	2	126.1570	0.065	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|S<2>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5420	0.000	1	125.5420	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H){1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.2340	0.000	1	126.2340	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3450	0.000	1	126.3450	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8190	0.000	1	125.6057	0.066	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6770	0.000	1	125.6057	0.066	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3210	0.000	1	125.6057	0.066	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[5a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[5a]N[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6140	0.000	1	125.6140	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6770	0.000	1	125.6770	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.8346	2.426	7	127.3890	6.633	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.2700	0.000	1	127.3890	6.633	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.8300	0.000	1	128.8300	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8430	0.000	1	126.8430	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<2>,1|C<3>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.7200	0.000	1	125.2173	2.797	10	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6600	0.000	1	125.2173	2.797	10	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0820	0.045	2	125.2173	2.797	10	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.3580	0.000	1	125.2173	2.797	10	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.0375	0.334	2	125.2173	2.797	10	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0653	3.348	3	125.2173	2.797	10	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9813	1.478	3	124.9813	2.184	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.4890	0.000	1	126.9838	1.306	12	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7080	0.000	1	126.9838	1.306	12	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.3602	1.116	8	126.9838	1.306	12	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1010	0.000	1	126.9838	1.306	12	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.6250	0.000	1	126.9838	1.306	12	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<3>,1|O<1>,3|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	127.8280	0.000	1	127.8280	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1970	0.000	1	126.1765	0.001	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H){1|H<1>,1|I<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|I<1>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1560	0.000	1	126.1765	0.001	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4538	0.268	6	125.3935	0.054	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3417	0.202	7	125.3935	0.054	13	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Pd<4>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1995	0.124	4	122.6264	33.116	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Pd)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Pd<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	112.3340	0.000	1	122.6264	33.116	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3490	0.000	1	126.3490	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.5610	0.000	1	125.3312	2.110	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4575	0.033	2	125.3312	2.110	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9820	0.000	2	125.3312	2.110	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>,2|S<2>}	H(N[5a]C[5a,6a]C[5a])	125.5000	0.000	1	125.3312	2.110	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	121.8560	0.000	1	125.3312	2.110	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8540	0.000	1	125.3312	2.110	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Se<2>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4320	0.000	1	125.4320	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){3|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.0550	0.252	3	125.0550	0.063	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.5670	6.665	2	125.6697	5.128	14	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.7878	0.862	5	125.6697	5.128	14	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4480	0.000	1	125.6697	5.128	14	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8224	1.415	5	125.6697	5.128	14	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7430	0.000	1	125.6697	5.128	14	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.7200	2.403	2	123.7200	5.773	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4310	0.000	1	126.1800	0.126	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9290	0.000	1	126.1800	0.126	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(N[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.2750	0.000	1	126.2750	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6560	0.000	1	126.6560	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4440	0.254	3	126.4440	0.065	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Br<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(N[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3750	0.000	1	126.3750	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|Br<1>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1485	0.104	2	126.0552	0.181	6	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1810	0.000	1	126.0552	0.181	6	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9510	0.643	3	126.0552	0.181	6	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.7965	2.068	20	126.1556	3.745	123	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2830	0.000	1	126.1556	3.745	123	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8760	4.623	3	126.1556	3.745	123	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2560	0.000	1	126.1556	3.745	123	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8168	1.645	98	126.1556	3.745	123	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	127.6020	0.000	1	127.6020	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.3670	0.000	1	127.3670	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(N[5a]C[5a,6a]C[5a])	125.7190	0.202	2	125.7190	0.041	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.7940	0.000	1	126.7940	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(N[5a]C[5a,6a]C[5a])	126.7953	1.299	3	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(N[5a]C[5a,6a]C[5a])	126.6028	0.072	4	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6825	2.983	105	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	128.9200	0.000	1	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3730	0.164	2	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.4920	0.000	1	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.2925	0.112	2	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.2260	0.626	9	126.6161	7.561	127	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6130	0.000	1	126.6130	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1160	0.021	3	126.1160	0.000	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6530	0.000	1	125.6530	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){2|C<3>,2|F<1>}	H(N[5a]C[5a,6a]C[5a])	126.7338	0.246	5	126.7338	0.061	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.0340	0.000	1	126.8486	2.215	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.3680	0.000	1	126.8486	2.215	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.6680	2.186	2	126.8486	2.215	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5050	0.000	1	126.8486	2.215	5	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.8000	0.000	1	124.8000	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<2>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	119.2660	0.000	1	119.2660	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9600	0.000	1	126.7087	1.725	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6860	0.000	1	126.7087	1.725	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	129.6000	0.000	1	126.7087	1.725	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.2848	0.751	5	126.7087	1.725	8	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a,6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6860	0.000	1	126.6860	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6,6,6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.0080	0.000	1	127.0080	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a,6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.6280	0.146	2	124.6280	0.021	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.0390	0.000	1	127.0390	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(N[5a]C[5a]H){2|Cl<1>,1|C<3>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	131.1317	2.881	3	131.1317	8.300	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|F<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,1|H<1>,2|F<1>}	H(N[5a]C[5a,6a]C[5a])	120.9540	1.508	2	120.9540	2.273	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.4540	4.453	6	126.9210	8.391	24	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|F<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	131.4960	0.000	1	126.9210	8.391	24	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.8805	4.434	2	126.9210	8.391	24	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1898	1.452	14	126.9210	8.391	24	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4650	0.000	1	126.9210	8.391	24	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	129.0247	2.366	4	129.0247	5.596	4	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N)(N[5a]C[5a]H){1|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	130.7710	0.000	1	130.7710	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]O)(N[5a]C[5a]H){1|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.5715	0.105	2	126.5715	0.011	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]C)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6870	0.000	1	126.6870	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.0540	0.000	1	126.0540	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.9190	0.000	1	126.9190	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.8594	1.488	9	126.8594	2.215	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<1>,1|C<3>,1|C<4>,1|H<1>}	H(N[5a]C[5a,6a]C[5a])	118.2370	0.000	1	127.0642	5.086	70	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]O)(N[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	127.1921	2.000	69	127.0642	5.086	70	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	128.6590	4.219	3	127.8590	4.192	42	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(N[5a]C[5a,6a]C[5a])	129.6557	1.433	3	127.8590	4.192	42	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.3097	0.684	6	127.8590	4.192	42	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.9041	1.925	29	127.8590	4.192	42	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.0600	0.000	1	127.8590	4.192	42	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	H(N[5a]C[5a,6a]C[5a])	130.2990	0.000	1	128.9803	3.753	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.8155	2.002	8	128.9803	3.753	9	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.6710	0.000	1	126.6710	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|F<1>}	H(N[5a]C[5a,6a]C[5a])	129.8245	1.983	2	130.5482	8.034	4	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]F)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,2|F<1>}	H(N[5a]C[5a,6a]C[5a])	131.2720	4.251	2	130.5482	8.034	4	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(N[5a]C[5a,6a]C[5a])	126.1213	1.782	6	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.1110	1.853	18	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.6760	0.000	1	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9040	0.000	1	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(N[5a]C[5a,6a]C[5a])	121.7820	0.000	1	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|S<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.2610	0.000	1	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.3221	1.675	14	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	129.1390	0.274	2	125.7985	3.702	44	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Br<1>,1|C<3>,1|C<4>,1|O<1>}	H(N[5a]C[5a,6a]C[5a])	127.0007	3.356	3	127.0007	11.260	3	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(N[5a]C[5a,6a]C[5a])	126.3190	0.000	1	128.1774	14.918	19	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	H(N[5a]C[5a,6a]C[5a])	126.5440	0.000	1	128.1774	14.918	19	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<3>}	H(N[5a]C[5a,6a]C[5a])	131.9640	0.000	2	128.1774	14.918	19	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.2836	1.825	13	128.1774	14.918	19	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|S<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	131.9460	12.448	2	128.1774	14.918	19	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9870	0.024	2	124.9870	0.001	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.9040	2.555	2	126.3791	5.961	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|O<1>}	H(N[5a]C[5a,6a]C[5a])	124.9680	0.232	3	126.3791	5.961	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0100	0.000	1	126.3791	5.961	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|Si<4>,1|C<3>,1|H<1>,1|O<1>}	H(N[5a]C[5a,6a]C[5a])	130.9320	0.000	1	126.3791	5.961	7	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]C)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	122.4840	0.000	1	122.4840	0.000	1	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	121.7555	0.152	2	121.7555	0.023	2	125.7931	4.363	1835	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(N[5a]C[5a]H)(N[6a]C[6a]H){1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8890	0.318	2	125.8890	0.101	2	125.8890	0.101	2	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a,6a]H)(N[5a]C[5a]H){1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9760	0.000	1	125.9760	0.000	1	125.9760	0.000	1	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6,6a]C[6,6a]C[6,6])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a,6a](C[6,6a]C[6,6a]C[6,6])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2680	0.000	1	125.2680	0.000	1	125.2680	0.000	1	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	130.2310	0.000	1	125.4890	10.302	4	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6760	0.000	1	125.4890	10.302	4	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.5245	0.197	2	125.4890	10.302	4	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0610	1.300	2	124.4112	4.249	5	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|N<2>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.9560	0.000	1	124.4112	4.249	5	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.4890	1.475	2	124.4112	4.249	5	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8873	2.448	3	124.8873	5.994	3	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(N[5a]C[5a]H){3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7095	0.087	2	125.7095	0.008	2	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]N[6a])(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7880	0.000	1	125.7880	0.000	1	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5760	0.000	1	126.5760	0.000	1	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6,6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a]H){1|C<4>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0770	0.000	1	126.0770	0.000	1	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]N[5a])(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4240	0.000	1	125.4240	0.000	1	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6,6a]N[5a])(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.7690	0.000	1	126.7690	0.000	1	125.3014	3.860	19	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	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>}	H(N[5a]C[5a,6a]C[5a])	123.7008	1.532	11	123.7008	2.347	11	123.8891	2.559	12	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	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>}	H(N[5a]C[5a,6a]C[5a])	125.9600	0.000	1	125.9600	0.000	1	123.8891	2.559	12	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(N[5a]C[5a,6a]N[5a])	116.1075	0.228	2	116.1075	0.052	2	118.5677	18.183	3	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H)	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]N[5a]H){1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]N[5a])	123.4880	0.000	1	123.4880	0.000	1	118.5677	18.183	3	125.6745	4.341	3043	125.7158	4.521	3260	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:Cl-1:	N[5a]-3:	N[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(Cl)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]Cl)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(Cl){1|Cl<1>}	H(N[5a]C[5a]N[5a])	126.5510	0.000	1	126.5510	0.000	1	126.5510	0.000	1	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>}	H(N[5a]C[5a]N[5a])	127.3704	3.302	20	127.5392	9.126	39	127.5270	8.898	40	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>}	H(N[5a]C[5a]N[5a])	129.4040	2.799	3	127.5392	9.126	39	127.5270	8.898	40	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|N<2>}	H(N[5a]C[5a]N[5a])	127.1585	2.228	2	127.5392	9.126	39	127.5270	8.898	40	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|N<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|N<3>}	H(N[5a]C[5a]N[5a])	127.3483	2.617	10	127.5392	9.126	39	127.5270	8.898	40	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|S<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(H){1|S<2>}	H(N[5a]C[5a]N[5a])	127.6520	3.898	4	127.5392	9.126	39	127.5270	8.898	40	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(H)	H(N[5a]C[5a]N[5a])	127.0520	0.000	1	127.0520	0.000	1	127.5270	8.898	40	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(O[5a]C[5a])(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]O[5a]O)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(O[5a]C[5a])(O){1|C<3>}	H(N[5a]C[5a]N[5a])	127.5430	0.000	1	127.5430	0.000	1	127.5430	0.000	1	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<2>}	H(N[5a]C[5a]N[5a])	117.9440	0.000	1	121.2624	5.235	7	121.2624	5.235	7	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|N<3>}	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|N<3>}	H(N[5a]C[5a]N[5a])	123.3927	1.288	3	121.2624	5.235	7	121.2624	5.235	7	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]S[5a]O)(N[5a]C[5a])(H){1|O<2>}	C[5a](N[5a]N[5a]H)(S[5a]C[5a])(O){1|O<2>}	H(N[5a]C[5a]N[5a])	120.2383	0.401	3	121.2624	5.235	7	121.2624	5.235	7	126.6124	12.773	49	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC){1|H<1>}	H(N[5a]C[5a]N[5a])	127.7980	0.000	1	129.6120	6.581	2	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC){1|N<2>}	H(N[5a]C[5a]N[5a])	131.4260	0.000	1	129.6120	6.581	2	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[5a]){1|N<2>}	H(N[5a]C[5a]N[5a])	124.7230	0.000	1	124.7230	0.000	1	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<3>}	H(N[5a]C[5a]N[5a])	126.9597	3.294	6	125.3117	7.195	19	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>}	H(N[5a]C[5a]N[5a])	124.4954	2.152	12	125.3117	7.195	19	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NN){1|H<1>}	H(N[5a]C[5a]N[5a])	125.2200	0.000	1	125.3117	7.195	19	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NN)	H(N[5a]C[5a]N[5a])	130.8442	2.675	17	130.8442	7.154	17	127.9288	14.240	39	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(SS)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(SS){1|C<3>}	H(N[5a]C[5a]N[5a])	126.3483	2.450	3	126.3483	6.004	3	126.3483	6.004	3	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:Se-2:	N[5a]-3:	N[5a](C[5a]N[5a]Se)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(SeC)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]Se)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(SeC)	H(N[5a]C[5a]N[5a])	125.4380	0.000	1	125.4380	0.000	1	125.4380	0.000	1	127.7606	13.467	43	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|C<3>}	H(N[5a]C[5a]N[5a])	128.4860	0.000	1	126.5150	7.770	2	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|H<1>}	H(N[5a]C[5a]N[5a])	124.5440	0.000	1	126.5150	7.770	2	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN){1|C<3>}	H(N[5a]C[5a]N[5a])	128.3350	0.000	1	126.5220	6.574	2	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN){1|C<4>}	H(N[5a]C[5a]N[5a])	124.7090	0.000	1	126.5220	6.574	2	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(N[5a]C[5a]N[5a])	134.6020	0.000	1	134.6020	0.000	1	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	H(N[5a]C[5a]N[5a])	125.3470	0.237	3	125.3470	0.056	3	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	H(N[5a]C[5a]N[5a])	125.7350	0.064	2	125.7350	0.004	2	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	H(N[5a]C[5a]N[5a])	131.6880	0.000	1	131.6880	0.000	1	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CNN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CNN)	H(N[5a]C[5a]N[5a])	125.6040	0.000	1	125.6040	0.000	1	127.1232	9.847	12	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|N<2>,2|N<3>}	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>}	H(N[5a]C[5a]N[5a])	128.7770	0.000	1	128.7770	0.000	1	128.7770	0.000	1	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(H){3|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	124.9740	0.079	2	124.9740	0.006	2	126.3626	5.450	9	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){2|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	127.3804	2.819	5	126.7593	6.440	7	126.3626	5.450	9	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){2|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	125.2065	0.333	2	126.7593	6.440	7	126.3626	5.450	9	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC){1|C<3>}	H(N[5a]C[5a]N[5a])	125.2000	0.227	5	125.2560	0.059	7	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCC){1|C<4>}	H(N[5a]C[5a]N[5a])	125.3960	0.308	2	125.2560	0.059	7	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|C<3>}	H(N[5a]C[5a]N[5a])	130.9730	0.891	2	129.4817	2.529	6	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|H<1>}	H(N[5a]C[5a]N[5a])	130.3010	0.000	1	129.4817	2.529	6	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|N<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|N<3>}	H(N[5a]C[5a]N[5a])	128.4425	1.265	2	129.4817	2.529	6	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|S<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NCH){1|S<2>}	H(N[5a]C[5a]N[5a])	127.7580	0.000	1	129.4817	2.529	6	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6]H){1|C<3>}	H(N[5a]C[5a]N[5a])	125.0560	0.000	1	125.0560	0.000	1	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|N<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NC[6a]H){1|N<2>}	H(N[5a]C[5a]N[5a])	125.2680	0.000	1	125.2680	0.000	1	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<3>}	H(N[5a]C[5a]N[5a])	128.7658	4.496	6	128.2975	10.080	18	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|C<4>}	H(N[5a]C[5a]N[5a])	129.0735	2.957	4	128.2975	10.080	18	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|H<1>}	H(N[5a]C[5a]N[5a])	130.2850	0.000	1	128.2975	10.080	18	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|N<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|N<3>}	H(N[5a]C[5a]N[5a])	127.6573	1.694	4	128.2975	10.080	18	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|S<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHH){1|S<2>}	H(N[5a]C[5a]N[5a])	126.5173	2.884	3	128.2975	10.080	18	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(NHN){1|C<4>}	H(N[5a]C[5a]N[5a])	128.9070	0.000	1	128.9070	0.000	1	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NCN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NCN)	H(N[5a]C[5a]N[5a])	126.0620	0.000	1	126.0620	0.000	1	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5]H)	H(N[5a]C[5a]N[5a])	125.9610	0.000	1	125.9610	0.000	1	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[5a]H)	H(N[5a]C[5a]N[5a])	131.4890	1.535	8	131.4890	2.356	8	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[6a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NC[6a]H)	H(N[5a]C[5a]N[5a])	127.0310	0.744	2	127.0310	0.553	2	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHH)	H(N[5a]C[5a]N[5a])	132.9805	0.672	2	132.9805	0.452	2	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(N[5a]C[5a]N[5a])	130.3754	2.986	5	130.3754	8.918	5	128.6435	9.327	53	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a]-3:	N[5a](C[5a]N[5a]N[5])(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(N[5]C[5]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N[5])(N[5a]C[5a])(H){1|C<3>,2|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(N[5]C[5]2){1|C<3>,2|C<4>,4|H<1>}	H(N[5a]C[5a]N[5a])	125.5190	0.000	1	125.5190	0.000	1	125.5190	0.000	1	128.0940	9.311	76	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	H(N[5a]C[5a]N[5a])	125.2410	1.276	3	125.2410	1.628	3	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3){1|C<3>}	H(N[5a]C[5a]N[5a])	127.0155	3.473	2	127.9225	7.716	4	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	130.8040	0.000	1	127.9225	7.716	4	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|S<2>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3){1|S<2>}	H(N[5a]C[5a]N[5a])	126.8550	0.000	1	127.9225	7.716	4	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO){1|N<3>}	H(N[5a]C[5a]N[5a])	128.1805	5.461	2	128.1805	29.822	2	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC3)	H(N[5a]C[5a]N[5a])	125.3770	0.000	1	125.3770	0.000	1	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(N[5a]C[5a]N[5a])	128.1054	3.429	5	128.1054	11.759	5	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	H(N[5a]C[5a]N[5a])	130.4980	0.000	1	130.4980	0.000	1	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	H(N[5a]C[5a]N[5a])	129.3230	1.461	5	129.3230	2.134	5	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]CC)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]CC)	H(N[5a]C[5a]N[5a])	125.4365	0.042	2	125.4365	0.002	2	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(N[5a]C[5a]N[5a])	131.2552	6.958	6	131.2552	48.409	6	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CH3)	H(N[5a]C[5a]N[5a])	127.5640	2.923	2	127.5640	8.545	2	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(N[5a]C[5a]N[5a])	129.2856	3.120	5	129.2856	9.733	5	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(N[5a]C[5a]N[5a])	131.6737	0.740	3	131.6737	0.548	3	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHS)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHS)	H(N[5a]C[5a]N[5a])	138.2970	0.000	1	138.2970	0.000	1	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(N[5a]C[5a]N[5a])	128.6795	4.620	2	128.6795	21.340	2	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(N[5a]C[5a]N[5a])	127.9157	2.086	3	127.9157	4.351	3	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(N[5a]C[5a]N[5a])	126.1537	1.235	3	126.1537	1.526	3	128.7424	14.829	48	128.7424	14.829	48	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	122.7880	0.000	1	122.7880	0.000	1	122.7880	0.000	1	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H){1|O<1>,2|N<3>}	H(N[5a]C[5a]N[5a])	129.6470	0.000	1	125.6381	6.225	15	125.6381	6.225	15	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H){2|C<4>,2|H<1>}	H(N[5a]C[5a]N[5a])	125.3517	2.319	14	125.6381	6.225	15	125.6381	6.225	15	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(N[5a]C[5a]N[5a])	123.6020	0.000	1	127.5635	30.684	8	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	127.2997	7.644	4	127.5635	30.684	8	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|N<3>,2|C<3>}	H(N[5a]C[5a]N[5a])	130.8215	0.231	2	127.5635	30.684	8	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	H(N[5a]C[5a]N[5a])	126.0640	0.000	1	127.5635	30.684	8	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(H){1|H<1>}	H(N[5a]C[5a]N[5a])	128.3100	0.000	1	128.3100	0.000	1	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>}	H(N[5a]C[5a]N[5a])	126.6693	3.001	4	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>}	H(N[5a]C[5a]N[5a])	126.6725	2.473	4	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|N<3>}	H(N[5a]C[5a]N[5a])	129.0350	0.000	1	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>}	H(N[5a]C[5a]N[5a])	128.3535	2.992	2	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|N<3>}	H(N[5a]C[5a]N[5a])	129.7330	0.451	2	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>}	H(N[5a]C[5a]N[5a])	128.5205	0.395	2	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<4>}	H(N[5a]C[5a]N[5a])	127.3532	1.944	6	127.6064	4.741	21	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>}	H(N[5a]C[5a]N[5a])	130.8870	0.000	1	125.6580	12.169	4	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	124.0060	0.028	2	125.6580	12.169	4	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H){1|N<3>,2|C<3>}	H(N[5a]C[5a]N[5a])	123.7330	0.000	1	125.6580	12.169	4	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	125.7173	1.985	6	125.3877	4.043	7	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){3|C<3>}	H(N[5a]C[5a]N[5a])	123.4100	0.000	1	125.3877	4.043	7	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	H(N[5a]C[5a]N[5a])	125.6377	2.708	41	125.5954	7.134	60	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<4>}	H(N[5a]C[5a]N[5a])	127.3145	1.684	2	125.5954	7.134	60	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<2>}	H(N[5a]C[5a]N[5a])	124.7550	0.000	1	125.5954	7.134	60	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<3>}	H(N[5a]C[5a]N[5a])	124.1010	0.513	6	125.5954	7.134	60	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|H<1>}	H(N[5a]C[5a]N[5a])	126.0592	3.355	10	125.5954	7.134	60	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]H)(H){1|H<1>}	H(N[5a]C[5a]N[5a])	130.9000	0.000	1	130.9000	0.000	1	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<3>}	H(N[5a]C[5a]N[5a])	127.6405	5.823	6	126.1598	24.405	11	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<4>}	H(N[5a]C[5a]N[5a])	124.1330	0.000	1	126.1598	24.405	11	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|Cl<1>,1|N<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|Cl<1>}	H(N[5a]C[5a]N[5a])	125.6880	0.000	1	126.1598	24.405	11	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|N<3>}	H(N[5a]C[5a]N[5a])	124.0313	4.661	3	126.1598	24.405	11	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<6>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(H){1|H<1>}	H(N[5a]C[5a]N[5a])	123.8497	0.031	3	123.8497	0.001	3	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	129.7420	0.000	1	129.7420	0.000	1	126.1929	10.131	117	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	124.5133	1.686	3	124.5133	2.843	3	124.5133	2.843	3	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>}	H(N[5a]C[5a]N[5a])	124.4680	1.825	4	123.9335	1.294	22	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|N<3>}	H(N[5a]C[5a]N[5a])	123.3600	0.000	1	123.9335	1.294	22	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>}	H(N[5a]C[5a]N[5a])	123.8414	0.987	17	123.9335	1.294	22	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	124.8837	1.560	6	124.8837	2.433	6	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<3>}	H(N[5a]C[5a]N[5a])	125.0217	2.552	3	128.7448	13.068	12	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>}	H(N[5a]C[5a]N[5a])	124.4300	0.000	1	128.7448	13.068	12	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>}	H(N[5a]C[5a]N[5a])	130.6804	2.407	8	128.7448	13.068	12	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<3>}	H(N[5a]C[5a]N[5a])	128.3265	1.177	2	124.8324	6.982	16	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	H(N[5a]C[5a]N[5a])	123.0907	0.093	6	124.8324	6.982	16	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|C<4>}	H(N[5a]C[5a]N[5a])	124.0526	0.640	5	124.8324	6.982	16	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N)(N[5a]N[5a]H)(O){1|H<1>}	H(N[5a]C[5a]N[5a])	127.2863	4.355	3	124.8324	6.982	16	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(O){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	123.2550	0.054	2	123.2550	0.003	2	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(H){1|C<4>,1|O<2>}	C[5a](N[5a]C[5a]O)(N[5a]N[5a]H)(O){1|C<4>}	H(N[5a]C[5a]N[5a])	123.5110	0.000	1	123.5110	0.000	1	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a]H)(O){2|C<3>}	H(N[5a]C[5a]N[5a])	124.9877	1.181	3	124.9877	1.394	3	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|N<3>}	C[5a](N[5a]N[5a]H)(N[5a]N[5a]N)(O)	H(N[5a]C[5a]N[5a])	124.2210	0.000	1	124.2210	0.000	1	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)2(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]N[5a])(H){1|H<1>}	C[5a](N[5a]N[5a]H)2(O)	H(N[5a]C[5a]N[5a])	124.5430	0.000	1	124.5430	0.000	1	125.1850	7.800	64	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]H)(O)	H(N[5a]C[5a]S[5a])	N[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]S[5a]H)(O){1|H<1>,2|C<3>}	H(N[5a]C[5a]S[5a])	121.7390	0.211	2	121.7390	0.044	2	121.7390	0.044	2	125.7465	9.197	202	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]N[5])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|N<3>}	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>}	H(N[5a]C[5a]N[5a])	134.2583	1.967	4	134.2583	3.869	4	134.2583	3.869	4	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[5])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[5]){1|H<1>}	H(N[5a]C[5a]N[5a])	126.6470	2.212	2	126.6470	4.892	2	127.1543	3.218	3	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	H(N[5a]C[5a]N[5a])	128.1690	0.000	1	128.1690	0.000	1	127.1543	3.218	3	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	124.5210	0.000	1	124.5210	0.000	1	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,2|N<3>}	H(N[5a]C[5a]N[5a])	124.6830	0.079	2	128.4240	14.440	5	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,3|N<3>}	H(N[5a]C[5a]N[5a])	128.2050	0.000	1	128.4240	14.440	5	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,3|N<3>}	H(N[5a]C[5a]N[5a])	132.4540	0.000	1	128.4240	14.440	5	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	H(N[5a]C[5a]N[5a])	132.0950	0.000	1	128.4240	14.440	5	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,3|C<3>}	H(N[5a]C[5a]N[5a])	130.2410	0.000	1	129.4519	12.864	7	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(N[5a]C[5a]N[5a])	127.3110	0.000	1	129.4519	12.864	7	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(N[5a]C[5a]N[5a])	128.1537	1.445	3	129.4519	12.864	7	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,2|N<3>}	H(N[5a]C[5a]N[5a])	132.0750	6.999	2	129.4519	12.864	7	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,1|O<2>}	H(N[5a]C[5a]N[5a])	133.6660	0.000	1	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<2>}	H(N[5a]C[5a]N[5a])	126.7030	0.000	1	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|N<3>}	H(N[5a]C[5a]N[5a])	131.7830	0.000	1	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|O<2>}	H(N[5a]C[5a]N[5a])	134.2580	1.055	2	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>}	H(N[5a]C[5a]N[5a])	127.1530	0.000	1	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|O<2>,2|N<2>}	H(N[5a]C[5a]N[5a])	131.5493	1.456	3	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	125.3700	0.000	1	130.7839	11.078	10	129.5932	12.797	23	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[6])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	131.3800	0.000	1	131.3800	0.000	1	128.6725	14.661	2	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	125.9650	0.000	1	125.9650	0.000	1	128.6725	14.661	2	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	130.9740	0.000	1	127.9538	9.559	13	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|O<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	130.2315	0.176	2	127.9538	9.559	13	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|S<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	127.1495	3.581	2	127.9538	9.559	13	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	124.5603	0.127	3	127.9538	9.559	13	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	127.5895	0.607	2	127.9538	9.559	13	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	129.6010	4.342	3	127.9538	9.559	13	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	129.3620	0.000	1	129.0934	4.962	5	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	129.0263	2.566	4	129.0934	4.962	5	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	125.2580	0.091	2	125.2580	0.008	2	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a]){1|C<2>,1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	130.9310	0.000	1	129.9910	17.666	33	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	125.7380	0.000	1	129.9910	17.666	33	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	132.4427	5.933	3	129.9910	17.666	33	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	130.4378	4.363	5	129.9910	17.666	33	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]N[5a]H)(N[5a]N[5a]){2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	129.7182	4.151	23	129.9910	17.666	33	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.6920	3.419	4	128.7260	6.782	7	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.6185	2.337	2	128.7260	6.782	7	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|N<3>}	H(N[5a]C[5a]N[5a])	129.0770	0.000	1	128.7260	6.782	7	129.1695	13.797	60	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5,5a]-3:N[5a]-3:N-2:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NN){1|C<3>,1|N<3>}	H(N[5a]C[5a]N[5a])	123.1800	0.000	1	123.1800	0.000	1	123.1800	0.000	1	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:N[5a]-3:N-2:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6])(H){2|N<2>}	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a]H)(NN){1|C<3>,1|N<2>}	H(N[5a]C[5a]N[5a])	122.8325	0.077	2	122.8325	0.006	2	122.8325	0.006	2	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	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])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]2)(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	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>}	H(N[5a]C[5a]N[5a])	134.1865	1.353	2	134.1865	1.830	2	131.5473	21.810	3	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	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])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]2)(N[5a]N[5a])(H){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>}	H(N[5a]C[5a]N[5a])	126.2690	0.000	1	126.2690	0.000	1	131.5473	21.810	3	129.2871	14.681	98	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.4750	0.000	1	128.4750	0.000	1	128.4750	0.000	1	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]O[5])(C[5a]N[5a]C)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|O<2>,2|C<2>}	C[5a](C[5]C[5]O[5])(C[5a]N[5a]C)(N[5a]N[5a]H){2|C<3>}	H(N[5a]C[5a]N[5a])	128.7640	0.000	1	128.7640	0.000	1	128.7640	0.000	1	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<3>,3|H<1>,4|C<3>}	H(N[5a]C[5a]N[5a])	123.1090	0.000	1	123.1090	0.000	1	122.7850	0.210	2	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<3>,3|C<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]N[5a]H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	122.4610	0.000	1	122.4610	0.000	1	122.7850	0.210	2	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a]N[5a])	125.5430	0.000	1	125.5430	0.000	1	125.5430	0.000	1	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO){2|C<3>}	H(N[5a]C[5a]N[5a])	122.8140	0.000	1	122.8140	0.000	1	122.8140	0.000	1	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H){1|N<2>,1|N<3>,1|O<2>,2|C<4>}	H(N[5a]C[5a]N[5a])	121.3790	0.000	1	125.5630	35.012	2	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	H(N[5a]C[5a]N[5a])	129.7470	0.000	1	125.5630	35.012	2	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]2)(N[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.0800	0.000	1	128.0800	0.000	1	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	H(N[5a]C[5a]N[5a])	127.7780	0.000	1	127.7780	0.000	1	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]C[5a])(H){1|N<2>,1|O<2>,2|N<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]N)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	H(N[5a]C[5a]N[5a])	125.8710	2.710	3	125.8710	7.345	3	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(N[5a]N[5a]H){1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	129.9110	0.000	1	129.9110	0.000	1	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]C)(N[5a]N[5a]H){1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.6770	0.000	1	128.6770	0.000	1	127.0206	8.839	9	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	129.8967	1.293	3	130.3413	4.336	6	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	132.2890	1.896	2	130.3413	4.336	6	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	127.7800	0.000	1	130.3413	4.336	6	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]N[5a]H){4|C<3>,4|H<1>}	H(N[5a]C[5a]N[5a])	125.9986	4.746	7	125.9986	22.522	7	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a]N[5a])	122.4360	1.172	2	122.4360	1.374	2	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	123.6580	0.000	1	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]N[5a])	127.1570	0.000	1	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	123.2370	0.000	1	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	126.5521	3.193	10	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a]N[5a])	123.6615	6.434	2	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	123.3540	0.000	1	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	126.7925	4.161	31	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	125.5640	0.000	1	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a]N[5a])	127.0520	3.111	4	126.4344	14.341	52	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a]N[5a])	129.3940	0.000	1	128.5990	1.264	2	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	127.8040	0.000	1	128.5990	1.264	2	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	125.3557	2.871	3	125.3557	8.245	3	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|Se<2>,3|C<3>}	C[5a](C[5a]C[5a]Se)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	128.0750	0.000	1	128.0750	0.000	1	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	129.4760	0.000	1	129.4760	0.000	1	126.6799	14.419	74	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH){1|C<3>}	H(N[5a]C[5a]N[5a])	132.2260	0.000	1	132.2260	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO){1|C<3>}	H(N[5a]C[5a]N[5a])	123.4050	0.000	1	123.4050	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO){1|C<4>}	H(N[5a]C[5a]N[5a])	128.1635	5.933	2	128.1635	35.204	2	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|P<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH){1|P<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.0640	0.000	1	128.0640	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN){3|C<3>}	H(N[5a]C[5a]N[5a])	127.0330	0.000	1	127.0330	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	H(N[5a]C[5a]N[5a])	121.9495	3.895	2	121.9495	15.175	2	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO){1|C<4>}	H(N[5a]C[5a]N[5a])	127.7600	0.000	1	127.7600	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O){1|C<4>}	H(N[5a]C[5a]N[5a])	125.9545	1.406	2	125.9545	1.978	2	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	H(N[5a]C[5a]N[5a])	125.2213	3.875	3	125.6106	41.407	8	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<4>}	H(N[5a]C[5a]N[5a])	126.2280	9.240	4	125.6106	41.407	8	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|N<3>}	H(N[5a]C[5a]N[5a])	124.3090	0.000	1	125.6106	41.407	8	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	H(N[5a]C[5a]N[5a])	127.2161	3.169	39	127.0220	9.920	42	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<4>}	H(N[5a]C[5a]N[5a])	126.2510	0.000	1	127.0220	9.920	42	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|N<3>}	H(N[5a]C[5a]N[5a])	123.6225	0.030	2	127.0220	9.920	42	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO){1|N<3>}	H(N[5a]C[5a]N[5a])	123.0200	0.000	1	123.0200	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	H(N[5a]C[5a]N[5a])	129.0320	0.000	1	129.0320	0.000	1	126.7061	14.142	63	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[5]N[5]2)	H(N[5a]C[5a]N[5a])	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[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[5]N[5]2){2|C<3>,2|N<3>}	H(N[5a]C[5a]N[5a])	123.9030	0.000	1	123.9030	0.000	1	126.6350	18.157	4	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(C[5]N[5]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<3>,1|N<2>,2|N<3>}	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>}	H(N[5a]C[5a]N[5a])	132.8820	0.000	1	132.8820	0.000	1	126.6350	18.157	4	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(C[5]C[5]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H){1|C<4>,1|O<2>,2|C<3>}	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>}	H(N[5a]C[5a]N[5a])	124.8775	1.343	2	124.8775	1.803	2	126.6350	18.157	4	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[6]C[6]2){2|C<3>,3|H<1>}	H(N[5a]C[5a]N[5a])	131.6630	0.000	1	131.6630	0.000	1	131.6630	0.000	1	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(NOO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(NOO){1|N<3>,2|C<3>}	H(N[5a]C[5a]N[5a])	125.7408	3.777	4	125.7408	14.268	4	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NCH){1|H<1>}	H(N[5a]C[5a]N[5a])	125.8995	1.227	2	125.8995	1.505	2	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>}	H(N[5a]C[5a]N[5a])	123.9100	0.000	1	123.7527	0.085	3	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|N<3>}	H(N[5a]C[5a]N[5a])	123.9320	0.000	1	123.7527	0.085	3	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NHH){1|S<2>}	H(N[5a]C[5a]N[5a])	123.4160	0.000	1	123.7527	0.085	3	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH){1|C<3>}	H(N[5a]C[5a]N[5a])	124.0390	0.000	1	124.0390	0.000	1	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NHN){1|C<4>}	H(N[5a]C[5a]N[5a])	128.8040	0.000	1	128.8040	0.000	1	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(NOO){1|N<3>}	H(N[5a]C[5a]N[5a])	128.0000	0.000	1	128.0000	0.000	1	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(NHH){1|C<3>}	H(N[5a]C[5a]N[5a])	125.9400	0.000	1	125.9400	0.000	1	125.6002	6.129	13	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	128.6230	0.000	1	128.6230	0.000	1	125.5160	8.758	20	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]N[5a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	126.5570	0.000	1	126.5570	0.000	1	125.5160	8.758	20	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	126.7493	1.676	3	125.3261	9.638	17	125.5160	8.758	20	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	125.0211	3.296	14	125.3261	9.638	17	125.5160	8.758	20	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Se)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a])(H){1|Se<2>,1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]Se)(N[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	124.5960	0.000	1	124.5960	0.000	1	125.5160	8.758	20	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5,5a]-3:N[5a]-3:N-3:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(H){1|N<2>,1|N<3>}	C[5a](N[5,5a]C[5,5a]N[5])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<3>}	H(N[5a]C[5a]N[5a])	124.4540	3.137	6	124.4540	9.839	6	124.4540	9.839	6	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:N[5a]-3:N-3:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(H){2|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]H)(NHH){1|C<3>,1|N<2>}	H(N[5a]C[5a]N[5a])	123.6100	0.178	2	123.6100	0.032	2	123.6100	0.032	2	126.3960	12.685	198	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(N[5a]C[5a]N[5a])	131.4800	0.000	1	131.4800	0.000	1	131.4800	0.000	1	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a]C[5,5a]P)(N[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(PO3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5,5a]P)(N[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(PO3){3|C<3>}	H(N[5a]C[5a]N[5a])	127.9700	0.000	1	127.9700	0.000	1	127.9700	0.000	1	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CCHH){1|O<2>,3|C<3>}	H(N[5a]C[5a]N[5a])	123.2800	0.051	2	123.2800	0.003	2	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3){1|N<3>,3|C<3>}	H(N[5a]C[5a]N[5a])	123.2365	0.026	2	125.6397	7.425	6	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3){1|O<2>,3|C<3>}	H(N[5a]C[5a]N[5a])	126.8413	2.569	4	125.6397	7.425	6	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	127.4800	0.000	1	127.4800	0.000	1	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a]N[5a])	123.4443	0.147	3	124.2945	3.639	10	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<3>,1|O<2>,2|C<4>}	H(N[5a]C[5a]N[5a])	123.3845	0.370	2	124.2945	3.639	10	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	123.1120	0.000	1	124.2945	3.639	10	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<4>,1|O<2>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a]N[5a])	127.5535	2.262	2	124.2945	3.639	10	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a]N[5a])	123.8120	0.723	2	124.2945	3.639	10	124.7802	4.914	19	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(CH3){1|C<3>,1|C<4>,1|O<2>}	H(N[5a]C[5a]N[5a])	126.2130	0.972	2	126.2130	0.944	2	126.2130	0.944	2	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CCHH){1|N<2>,1|N<3>,1|S<2>}	H(N[5a]C[5a]N[5a])	129.2500	0.000	1	129.2500	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	126.3202	2.401	19	126.3048	5.464	20	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|C<3>,1|N<3>,1|O<2>}	H(N[5a]C[5a]N[5a])	126.0120	0.000	1	126.3048	5.464	20	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	130.4360	0.000	1	130.4360	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC3){1|C<3>}	H(N[5a]C[5a]N[5a])	126.6308	2.619	4	126.6308	6.859	4	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|C<3>}	H(N[5a]C[5a]N[5a])	127.8470	0.000	1	126.6557	7.116	3	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>}	H(N[5a]C[5a]N[5a])	128.5200	0.000	1	126.6557	7.116	3	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|O<2>}	H(N[5a]C[5a]N[5a])	123.6000	0.000	1	126.6557	7.116	3	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC[6a]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC[6a]HH){1|O<2>}	H(N[5a]C[5a]N[5a])	129.2020	0.000	1	129.2020	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>}	H(N[5a]C[5a]N[5a])	122.9640	0.000	1	125.4399	7.241	35	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|N<2>}	H(N[5a]C[5a]N[5a])	123.7380	0.184	2	125.4399	7.241	35	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|N<3>}	H(N[5a]C[5a]N[5a])	130.1725	1.391	2	125.4399	7.241	35	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	125.3204	2.540	30	125.4399	7.241	35	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	131.8910	0.000	1	131.8910	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.5180	3.094	4	128.5180	9.576	4	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	129.2220	0.000	1	129.2220	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|C<4>}	H(N[5a]C[5a]N[5a])	127.3064	4.421	8	126.7791	17.242	11	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|N<3>}	H(N[5a]C[5a]N[5a])	126.4380	4.542	2	126.7791	17.242	11	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|H<1>}	H(N[5a]C[5a]N[5a])	123.2430	0.000	1	126.7791	17.242	11	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH){1|C<3>}	H(N[5a]C[5a]N[5a])	124.1950	0.000	1	124.1950	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO){1|C<4>}	H(N[5a]C[5a]N[5a])	128.7290	0.000	1	128.7290	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>}	H(N[5a]C[5a]N[5a])	127.4527	4.292	13	126.4143	14.876	37	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	125.9969	2.890	16	126.4143	14.876	37	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|N<3>}	H(N[5a]C[5a]N[5a])	125.5619	4.879	8	126.4143	14.876	37	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN[5]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN[5]HH){1|C<4>}	H(N[5a]C[5a]N[5a])	123.5200	0.000	1	123.5200	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC3){1|O<2>}	H(N[5a]C[5a]N[5a])	125.8680	0.000	1	125.8680	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC[6]HH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC[6]HH){1|C<4>}	H(N[5a]C[5a]N[5a])	122.9720	0.000	1	122.9720	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	127.8495	1.694	2	127.8495	2.868	2	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	126.7040	0.000	1	126.7040	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO){1|O<2>}	H(N[5a]C[5a]N[5a])	129.5830	0.000	1	129.5830	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|O<2>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|O<2>}	H(N[5a]C[5a]N[5a])	128.5780	0.000	1	128.5780	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>}	H(N[5a]C[5a]N[5a])	123.1130	0.134	2	123.3670	0.200	4	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	123.6210	0.570	2	123.3670	0.200	4	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]Se)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|Se<2>,1|C<4>}	C[5a](C[5a]C[5a]Se)(N[5a]N[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]N[5a])	126.8480	0.000	1	126.8480	0.000	1	126.3069	10.025	134	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(PO3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(PO3){1|C<4>,2|C<3>}	H(N[5a]C[5a]N[5a])	127.1650	0.000	1	126.1877	13.676	3	126.1877	13.676	3	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(PO3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]P)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(PO3){3|C<3>}	H(N[5a]C[5a]N[5a])	125.6990	5.091	2	126.1877	13.676	3	126.1877	13.676	3	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:Si-4:	N[5a]-3:	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])(H){1|Si<4>}	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	H(N[5a]C[5a]N[5a])	128.3740	0.000	1	128.3740	0.000	1	128.3740	0.000	1	126.1786	9.535	161	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,6]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5,6]N[5a])(N[5a]N[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]O)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5,6]N[5a])(N[5a]N[5a])(H){1|O<2>,2|C<4>}	C[5a](C[5,6]C[5,5,6]C[5,6]O)(N[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,4|C<4>}	H(N[5a]C[5a]N[5a])	128.9750	1.568	2	128.9750	2.460	2	128.9750	2.460	2	130.4483	4.990	4	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5,6a]C[5]N)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5]C[5,6a]C[5]N)(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	133.3050	0.000	1	133.3050	0.000	1	131.9215	3.828	2	130.4483	4.990	4	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5,6a]C[5]O)(N[5a]N[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|O<2>,2|C<3>}	C[5a](C[5]C[5,6a]C[5]O)(N[5a]N[5a]H)(N[5a]N[5a]){1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	130.5380	0.000	1	130.5380	0.000	1	131.9215	3.828	2	130.4483	4.990	4	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[5])(N[5a]C[5a])(H){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]H){2|H<1>,3|C<4>}	H(N[5a]C[5a]N[5a])	129.2403	2.475	3	129.2403	6.126	3	129.2403	6.126	3	129.2403	6.126	3	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,5a]H)(N[5a]C[5a,5a])(H)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](N[5a]C[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	H(N[5a]C[5a,5a]C[5a])	126.8600	0.000	1	126.8600	0.000	1	126.8600	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	125.3005	2.190	2	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,1|N<3>,1|S<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	130.7390	5.575	2	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	126.2710	0.000	1	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	129.2368	7.273	17	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	127.1400	0.000	1	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	127.1020	0.000	1	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	H(N[5a]C[5a,6]C[5a])	131.0200	0.000	1	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){3|N<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	125.9010	1.022	2	128.6089	36.590	27	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|Ru<6>,2|C<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	126.3670	0.000	1	127.2811	5.527	36	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	127.3073	2.380	35	127.2811	5.527	36	127.8502	18.903	63	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]O)(H){2|C<4>}	C[5a](N[5a]C[5a,6]H)(S[5a]C[5a,6])(O){1|C<4>,1|S<2>}	H(N[5a]C[5a,6]C[5a])	121.2167	2.477	3	121.2167	6.135	3	121.2167	6.135	3	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:Br-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(Br)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H){1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(Br){1|C<3>,1|N<3>}	H(N[5a]C[5a,6a]C[5a])	127.4500	0.000	1	127.4500	0.000	1	127.4500	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.5855	0.515	2	126.8719	4.813	7	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.7864	1.869	5	126.8719	4.813	7	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.0790	2.885	4	128.0790	8.324	4	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	123.7540	2.628	4	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	122.6310	0.000	1	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6a]C[5a])	126.5590	0.110	2	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4090	0.000	1	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.6840	0.000	1	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.6983	2.921	3	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	127.9730	0.000	1	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|F<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	132.4785	2.115	2	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1245	2.942	28	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.9250	0.000	1	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.8422	1.435	9	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6a]C[5a])	126.5162	2.230	69	126.3483	6.570	122	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.7475	1.751	47	126.7475	3.068	47	126.5114	5.623	180	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.6566	2.412	7	123.9477	4.697	9	123.9477	4.697	9	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(H){3|C<3>}	C[5a](N[5a]C[5a,6a]H)(O[5a]C[5a,6a])(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9665	0.064	2	123.9477	4.697	9	123.9477	4.697	9	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.8435	0.319	2	121.7943	0.058	3	121.7943	0.058	3	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]O)(H){3|C<3>}	C[5a](N[5a]C[5a,6a]H)(S[5a]C[5a,6a])(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.6960	0.000	1	121.7943	0.058	3	121.7943	0.058	3	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:Cl-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(Cl){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	129.2650	0.000	1	129.2650	0.000	1	129.2650	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:F-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(F)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(F){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	127.5270	0.000	1	127.5270	0.000	1	127.5270	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(N[5a]C[5a]2)	127.5520	0.000	1	126.6703	0.609	3	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(N[5a]C[5a]2)	126.2295	0.228	2	126.6703	0.609	3	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.4764	3.828	5	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(N[5a]C[5a]2)	126.1059	0.989	11	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<4>}	H(N[5a]C[5a]2)	124.5373	1.431	3	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.7223	4.359	3	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	126.1200	2.162	5	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|N<3>}	H(N[5a]C[5a]2)	127.9380	0.000	1	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	126.2410	0.000	1	125.6243	6.034	29	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(N[5a]C[5a]2)	126.1866	1.765	5	126.1866	3.116	5	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	H(N[5a]C[5a]2)	122.6230	0.000	1	126.4998	10.840	61	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.7994	1.742	11	126.4998	10.840	61	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	127.1065	2.777	20	126.4998	10.840	61	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|H<1>}	H(N[5a]C[5a]2)	126.4807	3.990	29	126.4998	10.840	61	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	H(N[5a]C[5a]2)	127.4520	0.000	1	127.4520	0.000	1	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	126.1330	0.000	1	126.1442	1.022	4	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){2|N<3>}	H(N[5a]C[5a]2)	126.6840	1.158	2	126.1442	1.022	4	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|O<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	H(N[5a]C[5a]2)	125.0760	0.000	1	126.1442	1.022	4	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(H){1|N<3>,1|O<2>}	H(N[5a]C[5a]2)	126.2770	0.000	1	126.2770	0.000	1	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|N<2>}	H(N[5a]C[5a]2)	128.4894	0.541	5	128.4894	0.293	5	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	125.9830	0.000	1	125.9830	0.000	1	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>}	H(N[5a]C[5a]2)	126.6790	6.925	2	126.6790	47.961	2	126.3449	8.351	112	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:I-1:	N[5a]-3:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(I)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(I){1|H<1>,1|I<1>}	H(N[5a]C[5a]2)	128.2660	0.000	1	128.2660	0.000	1	128.2660	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(O[5a]C[5a])(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]H)(O[5a]C[5a])(O){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	121.9340	1.100	2	121.9340	1.211	2	123.3166	5.833	10	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	H(N[5a]C[5a]2)	124.5537	2.917	3	124.5537	8.508	3	123.3166	5.833	10	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>}	H(N[5a]C[5a]2)	122.3835	2.207	4	122.3835	4.871	4	123.3166	5.833	10	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:O[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(O[5a]N[5a])(O){1|N<3>}	H(N[5a]C[5a]2)	126.1030	0.000	1	126.1030	0.000	1	123.3166	5.833	10	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(O){1|C<4>,1|S<2>}	H(N[5a]C[5a]2)	116.0590	0.000	1	116.0590	0.000	1	116.0590	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:S-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(S){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	121.2073	1.126	15	121.2073	1.267	15	121.2073	1.267	15	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:O-1:	N[5a]-3:	N[5a](N[5a]N[5a]Sr)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(O)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]N[5a]Sr)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(O){1|Sr<9>}	H(N[5a]C[5a]N[5a])	124.9320	0.000	1	124.9320	0.000	1	124.9320	0.000	1	126.2523	10.407	402	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3464	3.192	9	125.3464	10.186	9	125.3464	10.186	9	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SBr)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SBr){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.3850	0.000	1	123.3850	0.000	1	125.6549	3.834	15	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1485	1.532	13	126.1485	2.347	13	125.6549	3.834	15	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.5080	0.000	1	121.5080	0.000	1	125.6549	3.834	15	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|C<2>}	H(N[5a]C[5a]2)	126.1580	0.000	1	126.1580	0.000	1	127.3978	2.105	11	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|C<3>}	H(N[5a]C[5a]2)	124.4680	0.000	1	124.4680	0.000	1	127.3978	2.105	11	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NN){2|H<1>}	H(N[5a]C[5a]2)	127.5657	1.316	3	127.5657	1.733	3	127.3978	2.105	11	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|C<3>}	H(N[5a]C[5a]2)	126.6030	0.000	1	126.6030	0.000	1	127.3978	2.105	11	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NN){1|H<1>}	H(N[5a]C[5a]2)	128.2900	0.832	5	128.2900	0.692	5	127.3978	2.105	11	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	H(N[5a]C[5a]2)	120.8447	3.133	3	120.8447	9.815	3	124.0606	24.300	5	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SS){2|H<1>}	H(N[5a]C[5a]2)	128.9300	0.000	1	128.9300	0.000	1	124.0606	24.300	5	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H){2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC){1|C<3>}	H(N[5a]C[5a]2)	128.8390	0.000	1	128.8390	0.000	1	124.0606	24.300	5	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	121.1400	0.000	1	121.0053	0.062	3	121.7362	2.706	5	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NC[6a]){1|C<4>,1|O<1>}	H(N[5a]C[5a]2)	120.9380	0.310	2	121.0053	0.062	3	121.7362	2.706	5	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:S[5a]-2:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(S[5a]C[5a])(NN){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	122.8325	2.587	2	122.8325	6.694	2	121.7362	2.706	5	125.4067	8.755	45	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3845	0.063	2	126.3845	0.004	2	126.5984	0.263	11	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2060	0.000	1	126.2060	0.000	1	126.5984	0.263	11	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8123	0.239	3	126.8123	0.057	3	126.5984	0.263	11	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.8550	0.000	1	127.8550	0.000	1	126.5984	0.263	11	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3287	0.293	4	126.3287	0.086	4	126.5984	0.263	11	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	126.8158	0.120	5	126.7457	0.919	9	126.7457	0.919	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	H(N[5a]C[5a,6a]C[5a])	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[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|C<3>,2|S<2>}	H(N[5a]C[5a,6a]C[5a])	127.2730	0.000	1	126.7457	0.919	9	126.7457	0.919	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	127.4070	1.130	2	126.7457	0.919	9	126.7457	0.919	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2)	H(N[5a]C[5a,6a]C[5a])	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[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]N[5]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.5450	0.000	1	126.7457	0.919	9	126.7457	0.919	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.1580	0.000	1	127.1580	0.000	1	126.4140	1.107	2	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5a]N[5a]2){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6700	0.000	1	125.6700	0.000	1	126.4140	1.107	2	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8170	0.000	1	126.8170	0.000	1	127.4813	5.544	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<2>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|C<2>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	133.5060	0.000	1	127.7076	7.118	7	127.4813	5.544	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|Tb<12>,1|H<1>,1|O<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9490	0.000	1	127.7076	7.118	7	127.4813	5.544	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.3080	0.000	1	127.7076	7.118	7	127.4813	5.544	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5475	0.287	4	127.7076	7.118	7	127.4813	5.544	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]N[6])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]N[6]){1|Mn<6>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5620	0.000	1	126.5620	0.000	1	127.4813	5.544	9	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5400	0.000	1	126.5400	0.000	1	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){1|C<4>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9735	4.004	4	126.1418	12.159	28	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.8885	4.377	4	126.1418	12.159	28	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8804	0.446	5	126.1418	12.159	28	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|S<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.8350	0.291	2	126.1418	12.159	28	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3790	0.000	1	126.1418	12.159	28	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.5060	3.575	12	126.1418	12.159	28	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.6770	0.000	1	126.5655	1.810	25	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5192	1.354	24	126.5655	1.810	25	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Br<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4580	0.000	1	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Br<1>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6870	0.000	1	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.8941	2.017	7	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5690	0.028	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.1220	2.314	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|F<1>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.6765	1.834	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|I<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7960	0.000	1	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.9205	0.754	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2571	0.152	8	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.1290	0.000	1	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.0242	2.441	27	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|S<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4910	0.106	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|F<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6810	0.000	1	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6289	1.403	46	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2800	0.000	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<3>,2|N<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1240	0.000	1	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6595	0.388	2	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4773	0.241	3	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2630	0.072	4	126.7886	2.633	115	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.6605	3.679	2	128.6605	13.536	2	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1200	0.000	1	126.1200	0.000	1	126.6673	4.113	172	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.2980	1.087	3	123.2980	1.182	3	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7289	1.604	14	125.7289	2.574	14	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6063	1.000	7	126.6063	1.000	7	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6]H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3970	2.720	2	124.3970	7.396	2	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NC[6a]H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.9913	3.250	3	122.9913	10.563	3	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCdC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCdC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5150	0.000	1	126.5150	0.000	1	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCoC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NCoC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2650	0.000	1	126.2650	0.000	1	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NMgC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NMgC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.2220	0.000	1	122.2220	0.000	1	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NNiC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(NNiC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	120.4550	0.000	1	120.4550	0.000	1	125.1384	4.656	33	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2){1|H<1>,1|N<3>,1|S<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.8733	3.149	3	125.4224	4.784	8	125.4224	4.784	8	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5333	0.685	3	125.4224	4.784	8	125.4224	4.784	8	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[5]C[5]2){1|Se<1>,1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0795	0.978	2	125.4224	4.784	8	125.4224	4.784	8	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(N[6]C[6]2)	H(N[5a]C[5a,6a]C[5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5a])	126.6650	0.000	1	126.6650	0.000	1	126.6650	0.000	1	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.8458	6.672	4	121.8458	44.521	4	121.8458	44.521	4	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<2>,1|C<3>}	H(N[5a]C[5a]2)	128.6700	0.000	1	128.6700	0.000	1	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	H(N[5a]C[5a]2)	124.5185	2.337	2	124.5185	5.462	2	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	H(N[5a]C[5a]2)	126.1990	0.000	1	126.1990	0.000	1	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H){2|H<1>}	H(N[5a]C[5a]2)	126.2910	0.000	1	126.2910	0.000	1	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	H(N[5a]C[5a]2)	126.3281	2.219	10	126.3281	4.923	10	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|N<3>}	H(N[5a]C[5a]2)	131.6280	0.000	1	131.6280	0.000	1	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN){1|H<1>,1|O<1>}	H(N[5a]C[5a]2)	126.5310	1.068	3	126.5310	1.140	3	126.5631	5.070	19	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	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>}	H(N[5a]C[5a]2)	128.3040	0.257	2	126.3014	3.609	16	126.3014	3.609	16	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,4|H<1>}	H(N[5a]C[5a]2)	126.0154	1.858	14	126.3014	3.609	16	126.3014	3.609	16	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.9735	2.831	4	125.9735	8.015	4	127.5653	10.229	10	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	129.6590	0.000	1	126.9047	5.769	3	127.5653	10.229	10	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]C[6]2){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.5275	0.398	2	126.9047	5.769	3	127.5653	10.229	10	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]N[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(C[6]N[6]2){2|H<1>,2|N<3>}	H(N[5a]C[5a]2)	132.2045	1.061	2	132.2045	1.127	2	127.5653	10.229	10	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(C[6]N[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|N<2>,1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(C[6]N[6]2){1|H<1>,1|N<3>,2|N<2>}	H(N[5a]C[5a]2)	126.6360	0.000	1	126.6360	0.000	1	127.5653	10.229	10	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	126.2330	0.398	3	126.1552	0.091	5	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NHH){2|C<3>}	H(N[5a]C[5a]2)	126.0385	0.054	2	126.1552	0.091	5	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	121.9795	3.195	2	125.6480	10.917	6	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NCH){2|H<1>}	H(N[5a]C[5a]2)	127.4822	1.155	4	125.6480	10.917	6	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(NOO){2|H<1>}	H(N[5a]C[5a]2)	127.1950	0.000	1	127.1950	0.000	1	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>}	H(N[5a]C[5a]2)	121.9230	0.000	1	121.9230	0.000	1	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(NOO){1|H<1>,1|O<1>}	H(N[5a]C[5a]2)	129.6623	1.578	8	129.6623	2.489	8	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]N)(C[5a]O[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]O[5a])(NHH){1|O<1>}	H(N[5a]C[5a]2)	126.0890	0.000	1	126.0890	0.000	1	127.1440	8.086	22	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:S-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO){2|H<1>}	H(N[5a]C[5a]2)	115.0950	0.000	1	115.0950	0.000	1	115.0950	0.000	1	126.4374	5.707	317	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5,5a]H)(N[5a]N[5,5a])(CH3)	H(N[5a]C[5,5a]C[5a])	N[5a](C[5,5a]N[5,5a]N[5])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	C[5a](N[5a]C[5,5a]H)(N[5a]N[5,5a])(CH3){1|C<3>,1|N<2>}	H(N[5a]C[5,5a]C[5a])	124.5430	0.000	1	124.5430	0.000	1	124.5430	0.000	1	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,1|C<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH){2|C<2>}	H(N[5a]C[5a,6]C[5a])	123.9960	0.000	1	123.9960	0.000	1	123.9960	0.000	1	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.7917	2.163	3	123.7917	4.677	3	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.7330	0.000	1	125.6862	2.835	20	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8416	1.576	19	125.6862	2.835	20	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1865	0.078	2	126.1865	0.006	2	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3593	4.547	33	125.3593	20.679	33	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3567	2.340	6	125.3567	5.476	6	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CF3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6510	0.000	1	126.6510	0.000	1	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5090	1.920	9	125.5090	3.687	9	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9892	2.674	30	125.9892	7.150	30	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.7787	1.061	7	126.7787	1.125	7	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	130.5690	0.000	1	130.5690	0.000	1	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1997	0.189	3	126.1997	0.036	3	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]2H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.2440	0.000	1	127.2440	0.000	1	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8475	3.275	4	124.8475	10.727	4	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.2110	0.000	1	122.2110	0.000	1	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.7550	0.000	1	126.7550	0.000	1	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	127.6330	0.000	1	127.6330	0.000	1	125.7092	9.039	123	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[3]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[3]C[3]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[3]C[3]2H){2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.5860	0.000	1	126.5860	0.000	1	126.5860	0.000	1	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[4]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[4]C[4]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[4]C[4]2H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0797	0.049	3	126.0797	0.002	3	126.0797	0.002	3	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe){2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.7300	0.000	1	123.7300	0.000	1	126.8435	19.388	2	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[5]C[5]2Fe){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	129.9570	0.000	1	129.9570	0.000	1	126.8435	19.388	2	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6]C[6]2O){2|C<3>,2|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.4170	0.000	1	123.4170	0.000	1	123.4170	0.000	1	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>}	H(N[5a]C[5a]2)	126.2370	0.000	1	126.2370	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.3177	1.414	3	125.3177	1.998	3	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|C<3>}	H(N[5a]C[5a]2)	125.5970	0.000	1	126.2702	0.718	5	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	H(N[5a]C[5a]2)	126.4385	0.877	4	126.2702	0.718	5	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CF3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<2>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CF3){2|C<2>}	H(N[5a]C[5a]2)	127.1190	0.000	1	127.1190	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<3>}	H(N[5a]C[5a]2)	125.7710	0.201	2	125.7146	5.143	9	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<4>}	H(N[5a]C[5a]2)	126.5827	2.892	3	125.7146	5.143	9	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.0670	0.000	1	125.7146	5.143	9	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<2>,1|N<3>}	H(N[5a]C[5a]2)	122.9250	0.351	2	125.7146	5.143	9	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	H(N[5a]C[5a]2)	128.2240	0.000	1	125.7146	5.143	9	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.0030	0.000	1	125.4005	0.726	2	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<3>}	H(N[5a]C[5a]2)	124.7980	0.000	1	125.4005	0.726	2	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH){2|C<3>}	H(N[5a]C[5a]2)	128.1620	0.000	1	128.1620	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6a]HH){2|C<3>}	H(N[5a]C[5a]2)	122.5780	0.000	1	122.5780	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|P<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	H(N[5a]C[5a]2)	125.5720	0.000	1	125.5720	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN){2|H<1>}	H(N[5a]C[5a]2)	122.8305	0.610	2	122.8305	0.372	2	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.3458	0.425	6	125.5235	3.416	15	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|H<1>}	H(N[5a]C[5a]2)	124.4874	2.168	7	125.5235	3.416	15	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	126.6830	2.111	2	125.5235	3.416	15	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	119.1350	0.000	1	119.1350	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|N<3>}	H(N[5a]C[5a]2)	120.9000	0.000	1	120.9000	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	126.4387	0.962	3	126.4387	0.926	3	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH){1|H<1>,1|O<1>}	H(N[5a]C[5a]2)	125.8370	0.000	1	125.8370	0.000	1	125.3810	4.328	47	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC){2|C<4>}	H(N[5a]C[5a]2)	125.8410	0.000	1	125.8410	0.000	1	124.0209	6.612	10	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PC[6a]2Ir)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PC[6a]2Ir){2|H<1>}	H(N[5a]C[5a]2)	120.8350	0.000	1	120.8350	0.000	1	124.0209	6.612	10	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PIrCC){2|H<1>}	H(N[5a]C[5a]2)	125.7980	0.423	3	125.7980	0.179	3	124.0209	6.612	10	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PPtCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(PPtCC){2|H<1>}	H(N[5a]C[5a]2)	123.2278	2.875	5	123.2278	8.266	5	124.0209	6.612	10	125.5334	7.563	189	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	B[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]H)(H)	H(N[5a]B[5a,6a]C[5a])	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]H)(H){2|C<3>}	H(N[5a]B[5a,6a]C[5a])	124.7420	0.000	1	124.7420	0.000	1	125.5495	1.304	2	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	B[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]B[5a,6a]H)(H)	H(N[5a]B[5a,6a]C[5a])	N[5a](B[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]H)(N[5a]B[5a,6a]H)(H){2|C<3>}	H(N[5a]B[5a,6a]C[5a])	126.3570	0.000	1	126.3570	0.000	1	125.5495	1.304	2	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H)	H(N[5a]C[5,5a]C[5a])	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[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5,5a]C[5a])	127.0160	0.000	1	127.0160	0.000	1	127.0160	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H)	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]O)(H){3|C<3>}	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a]H)(O){1|C<3>,1|N<2>}	H(N[5a]C[5a,5a]C[5a])	128.8900	0.000	1	128.8900	0.000	1	128.8900	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|C<4>,3|C<3>}	H(N[5a]C[5a,6]C[5a])	125.5430	0.000	1	125.5430	0.000	1	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<2>,1|C<3>}	H(N[5a]C[5a,6]C[5a])	125.4010	0.000	1	125.8035	0.433	4	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	125.9377	0.735	3	125.8035	0.433	4	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	126.2630	0.000	1	125.6627	0.276	3	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|Pd<5>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<4>}	H(N[5a]C[5a,6]C[5a])	125.4380	0.000	1	125.6627	0.276	3	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	125.2870	0.000	1	125.6627	0.276	3	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Rh<5>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	125.1810	0.000	1	125.1810	0.000	1	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	H(N[5a]C[5a,6]C[5a])	126.1850	0.837	2	125.8865	0.355	4	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Rh<5>,3|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	H(N[5a]C[5a,6]C[5a])	125.5880	0.093	2	125.8865	0.355	4	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	126.0120	0.273	2	127.5200	9.544	5	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	126.7960	0.000	1	127.5200	9.544	5	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	132.9980	0.000	1	127.5200	9.544	5	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]C[5a]H)(H){1|Ru<7>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	125.7820	0.000	1	127.5200	9.544	5	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	127.2005	3.194	2	127.2005	10.202	2	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H){2|C<3>}	H(N[5a]C[5a,6]C[5a])	126.5510	0.000	1	126.5510	0.000	1	126.3345	3.255	21	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	125.9510	0.000	1	125.9510	0.000	1	125.9753	7.415	29	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)2(H)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	125.8140	0.000	1	126.8644	8.535	14	125.9753	7.415	29	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)2(H)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	127.0385	3.139	12	126.8644	8.535	14	125.9753	7.415	29	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]H)2(H)	H(N[5a]C[5a,6]C[5a])	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>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	125.8260	0.000	1	126.8644	8.535	14	125.9753	7.415	29	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	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)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6]C[5a])	124.9875	2.462	13	125.0879	5.737	14	125.9753	7.415	29	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	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)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6]H)2(H){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	126.3930	0.000	1	125.0879	5.737	14	125.9753	7.415	29	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(H){1|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3300	0.000	1	125.3300	0.000	1	126.1473	11.071	15	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1420	0.000	1	126.2405	12.838	13	126.1473	11.071	15	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.5067	3.856	11	126.2405	12.838	13	126.1473	11.071	15	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.4110	0.000	1	126.2405	12.838	13	126.1473	11.071	15	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]N[6a])(C[5a]C[5a,6]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7520	0.000	1	125.7520	0.000	1	126.1473	11.071	15	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	120.3810	0.000	1	120.3810	0.000	1	120.3810	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8170	0.000	1	126.8170	0.000	1	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7330	0.000	1	125.7330	0.000	1	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7380	0.030	2	125.7380	0.001	2	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1120	0.000	1	125.1120	0.000	1	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2630	2.006	346	125.2218	3.547	489	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1025	1.556	139	125.2218	3.547	489	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6010	0.000	1	125.2218	3.547	489	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2040	1.216	3	125.2218	3.547	489	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4430	0.000	1	125.2390	0.038	4	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1710	0.173	3	125.2390	0.038	4	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3510	0.000	1	125.4843	0.065	4	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6250	0.342	2	125.4843	0.065	4	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3360	0.000	1	125.4843	0.065	4	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.2120	0.000	1	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4170	0.675	2	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1593	2.562	3	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3515	3.153	11	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8183	0.789	3	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4514	0.274	10	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5930	0.037	2	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	126.3546	3.484	7	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.7200	0.000	1	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.2138	6.243	10	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4690	0.161	4	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|S<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4120	0.000	1	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<3>,3|C<4>}	H(N[5a]C[5a,6a]C[5a])	121.4670	2.329	2	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.9273	2.159	4	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4438	0.349	11	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2550	0.000	1	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3763	0.361	3	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1928	0.839	5	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<3>,2|N<3>}	H(N[5a]C[5a,6a]C[5a])	125.0500	0.000	1	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9274	2.502	9	124.8620	9.273	91	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9120	0.000	1	125.5203	0.960	15	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2770	0.000	1	125.5203	0.960	15	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6916	1.124	9	125.5203	0.960	15	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1690	1.003	2	125.5203	0.960	15	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5265	0.333	2	125.5203	0.960	15	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4610	0.000	1	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.0740	0.000	1	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3792	0.469	11	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.5574	1.624	8	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|O<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.3270	0.000	1	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.5229	2.387	8	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3410	2.437	5	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4550	0.000	1	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.7780	0.000	1	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0964	0.315	5	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4480	0.081	2	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6660	0.000	1	124.9257	2.351	45	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|O<2>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4010	0.000	1	125.3137	0.571	27	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1606	0.698	18	125.3137	0.571	27	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6472	0.866	8	125.3137	0.571	27	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.7099	2.198	7	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.0040	0.000	1	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.1140	0.000	1	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.1110	0.000	1	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8520	0.127	2	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.3150	0.000	1	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1280	1.278	2	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6476	0.728	20	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.7920	0.000	1	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3146	3.724	7	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6775	1.342	31	125.4516	3.012	74	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0832	0.382	4	125.0832	0.146	4	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2830	0.000	1	125.2830	0.000	1	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|S<2>,2|N<2>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.4240	0.000	1	125.0846	1.758	13	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9764	1.718	8	125.0846	1.758	13	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2240	0.000	1	125.0846	1.758	13	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0525	0.086	2	125.0846	1.758	13	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5360	0.000	1	125.0846	1.758	13	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4877	0.255	3	125.4877	0.065	3	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.7030	0.000	1	126.0120	0.220	5	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.9860	0.112	3	126.0120	0.220	5	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.3990	0.000	1	126.0120	0.220	5	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8241	0.157	11	125.8241	0.025	11	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.5840	0.000	1	125.5840	0.000	1	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.5745	1.432	8	126.5745	2.051	8	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	126.3680	0.366	2	126.3680	0.134	2	125.2276	3.751	802	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8349	1.556	7	124.8349	2.423	7	125.0319	1.915	11	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[5])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0635	1.408	2	126.0635	1.982	2	125.0319	1.915	11	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H)	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]O)(H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6900	0.000	2	124.6900	0.000	2	125.0319	1.915	11	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	123.0857	3.383	3	123.2767	4.330	29	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	120.2330	2.307	2	123.2767	4.330	29	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.4434	1.781	21	123.2767	4.330	29	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3293	1.881	3	123.2767	4.330	29	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5a])	124.8140	0.000	1	124.8140	0.000	1	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5a])	124.7680	0.000	1	124.7680	0.000	1	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.3525	1.504	2	123.6267	3.560	6	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(O){1|S<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7638	0.082	4	123.6267	3.560	6	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5a])	124.4592	1.849	4	124.2106	2.271	9	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(O){1|C<4>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.0116	1.366	5	124.2106	2.271	9	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2240	0.000	1	124.2240	0.000	1	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	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>}	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	118.1390	3.659	2	119.6478	7.579	4	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a,6a]H)2(O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.1565	0.496	2	119.6478	7.579	4	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	122.5290	0.000	1	123.5575	2.116	2	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(O){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	124.5860	0.000	1	123.5575	2.116	2	123.2866	4.788	53	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	125.0225	0.228	2	125.0225	0.052	2	124.6202	1.184	4	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5,5a,6]H)2(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a,6]H)2(H){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){2|H<1>,3|C<4>}	H(N[5a]C[5a]2)	124.2180	1.689	2	124.2180	2.851	2	124.6202	1.184	4	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]C[5,5a]2)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]2)(N[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.6790	0.000	2	124.6790	0.000	2	124.6023	0.020	9	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]H)2(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]H)2(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.4380	0.023	2	124.4380	0.001	2	124.6023	0.020	9	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]H)2(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]H)2(H){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	H(N[5a]C[5a]2)	124.6374	0.149	5	124.6374	0.022	5	124.6023	0.020	9	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|O<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	H(N[5a]C[5a]2)	122.3760	0.000	1	120.9235	4.220	2	121.7528	4.062	4	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	H(N[5a]C[5a]2)	119.4710	0.000	1	120.9235	4.220	2	121.7528	4.062	4	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){1|N<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	H(N[5a]C[5a]2)	124.1970	0.000	1	122.5820	5.216	2	121.7528	4.062	4	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|N<3>,3|C<3>}	H(N[5a]C[5a]2)	120.9670	0.000	1	122.5820	5.216	2	121.7528	4.062	4	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6,6]C[6])(C[5a]C[5a,6,6]H)(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6,6]C[6])(C[5a]C[5a,6,6]H)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	125.0015	0.009	2	125.0015	0.000	2	125.0015	0.000	2	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(N[5a]C[5a]2)	125.2130	0.000	1	125.2130	0.000	1	125.1358	0.052	5	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(N[5a]C[5a]2)	125.0840	0.317	2	125.0840	0.100	2	125.1358	0.052	5	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	H(N[5a]C[5a]2)	124.9290	0.000	1	124.9290	0.000	1	125.1358	0.052	5	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|S<4>,2|C<4>}	H(N[5a]C[5a]2)	125.3690	0.000	1	125.3690	0.000	1	125.1358	0.052	5	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(H){4|C<3>}	H(N[5a]C[5a]2)	125.2985	1.170	2	125.2985	1.370	2	121.3790	46.772	3	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	113.5400	0.000	1	113.5400	0.000	1	121.3790	46.772	3	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	H(N[5a]C[5a]2)	123.0570	0.000	1	123.0570	0.000	1	123.6070	4.891	17	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	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>}	H(N[5a]C[5a]2)	123.4130	0.020	3	123.6414	5.195	16	123.6070	4.891	17	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	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>}	H(N[5a]C[5a]2)	123.4250	0.014	2	123.6414	5.195	16	123.6070	4.891	17	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	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>}	H(N[5a]C[5a]2)	123.8263	1.827	6	123.6414	5.195	16	123.6070	4.891	17	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	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>}	H(N[5a]C[5a]2)	123.4685	4.479	4	123.6414	5.195	16	123.6070	4.891	17	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6a]O)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]O)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(O){2|C<3>,2|O<1>}	H(N[5a]C[5a]2)	124.3410	0.000	1	123.6414	5.195	16	123.6070	4.891	17	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H){2|Br<1>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	124.6200	0.000	1	124.6200	0.000	1	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.9590	1.050	8	125.4152	0.732	20	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|N<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	125.2160	0.000	1	125.4152	0.732	20	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	125.1188	0.178	5	125.4152	0.732	20	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<4>}	H(N[5a]C[5a]2)	124.9705	0.638	6	125.4152	0.732	20	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.3440	0.000	1	126.3440	0.000	1	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.3585	0.794	2	124.3585	0.631	2	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.5090	0.000	1	127.5090	0.000	1	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br){1|C<4>}	H(N[5a]C[5a]2)	126.2730	0.000	1	126.2730	0.000	1	125.4526	0.934	26	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(Cl){4|C<3>}	H(N[5a]C[5a]2)	126.9500	2.008	3	126.9500	4.034	3	126.1250	2.086	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Br<1>,1|Cl<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	125.1500	0.000	1	125.2760	0.118	3	126.1250	2.086	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|N<3>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(Cl){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	125.3390	0.461	2	125.2760	0.118	3	126.1250	2.086	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.1970	0.000	1	126.1970	0.000	1	126.1250	2.086	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:F-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	127.2455	0.436	2	127.2455	0.190	2	127.2455	0.190	2	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	H(N[5a]C[5a]2)	124.5297	0.053	3	124.5297	0.003	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.7745	0.776	2	125.1792	1.857	40	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.2565	1.406	35	125.1792	1.857	40	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.5110	0.000	1	125.1792	1.857	40	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	124.6660	0.000	1	125.1792	1.857	40	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4620	0.000	1	125.1792	1.857	40	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	H(N[5a]C[5a]2)	123.2690	0.000	1	123.2690	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	123.6320	0.000	1	123.6320	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7050	0.411	5	124.7050	0.169	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	124.9500	0.000	1	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	H(N[5a]C[5a]2)	124.5360	0.000	1	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	127.3990	0.000	1	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.7905	1.462	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	126.2980	1.777	3	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.9392	1.617	6	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.5550	0.000	1	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|S<2>}	H(N[5a]C[5a]2)	124.9200	0.000	1	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.9040	0.098	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.1380	0.000	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	126.7690	0.257	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	H(N[5a]C[5a]2)	125.4480	0.042	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	H(N[5a]C[5a]2)	125.1835	0.397	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	125.6360	0.720	2	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8513	0.933	4	125.5323	1.407	32	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	126.7170	0.072	3	125.7278	1.897	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|S<4>,2|C<3>}	H(N[5a]C[5a]2)	124.5890	0.000	1	125.7278	1.897	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	H(N[5a]C[5a]2)	123.8990	0.000	1	125.7278	1.897	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7430	0.000	1	125.0040	0.136	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|O<2>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	125.2650	0.000	1	125.0040	0.136	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	127.9500	3.960	2	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	135.8330	0.000	1	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	128.1370	3.993	3	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<4>}	H(N[5a]C[5a]2)	125.5715	0.032	2	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	126.4750	0.000	1	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	124.5345	0.821	2	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|H<1>}	H(N[5a]C[5a]2)	125.3030	0.232	2	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4491	1.575	160	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.1088	1.061	110	125.3966	2.561	283	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1760	0.000	1	125.1760	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	128.9500	0.000	1	126.4335	12.666	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	123.9170	0.000	1	126.4335	12.666	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.9580	0.000	1	124.9580	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H){1|C<3>,1|F<1>}	H(N[5a]C[5a]2)	124.7780	0.173	2	124.7780	0.030	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	128.6830	0.000	2	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4000	0.031	2	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.3570	0.038	2	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.2110	0.000	1	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.1785	0.882	2	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.2185	0.120	2	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.0170	0.000	1	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8500	0.000	1	126.0578	1.747	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.2521	0.296	20	125.2521	0.088	20	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	H(N[5a]C[5a]2)	125.0177	0.076	3	125.0177	0.006	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|F<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H){1|C<3>,1|F<1>}	H(N[5a]C[5a]2)	124.7897	0.184	7	124.7897	0.034	7	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.4500	0.000	1	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	121.6900	0.000	1	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8843	0.303	3	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.6756	1.226	16	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.3375	0.237	2	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.0064	0.126	5	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	127.8200	0.000	1	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.3930	0.000	1	125.3841	1.561	30	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,3|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	125.0360	0.091	2	125.0360	0.008	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9920	0.000	1	123.7457	3.749	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7300	0.000	1	123.7457	3.749	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	121.5150	0.000	1	123.7457	3.749	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7890	0.000	1	124.6998	0.026	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	H(N[5a]C[5a]2)	124.6775	0.179	4	124.6998	0.026	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<3>}	H(N[5a]C[5a]2)	124.5880	0.000	1	125.1399	3.682	34	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.0073	2.069	17	125.1399	3.682	34	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	125.2200	0.000	1	125.1399	3.682	34	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	124.4760	0.299	4	125.1399	3.682	34	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.0838	1.601	11	125.1399	3.682	34	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){2|C<3>}	H(N[5a]C[5a]2)	123.0770	0.976	2	123.0770	0.952	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	125.0420	2.029	3	125.0420	4.118	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	125.6840	0.000	1	125.6840	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|P<4>}	H(N[5a]C[5a]2)	125.6920	0.000	1	125.6920	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|H<1>,1|S<4>}	H(N[5a]C[5a]2)	124.0110	0.000	1	124.0110	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(N[5a]C[5a]2)	126.1373	0.107	3	126.1373	0.011	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	126.6155	0.753	2	125.7050	2.771	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|Fe<6>,1|C<3>}	H(N[5a]C[5a]2)	123.8840	0.000	1	125.7050	2.771	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,2|C<4>}	H(N[5a]C[5a]2)	125.4730	0.000	1	125.4730	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|Ag<4>,1|C<3>}	H(N[5a]C[5a]2)	140.0200	0.000	1	127.4001	11.726	24	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	126.4859	2.045	14	127.4001	11.726	24	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	127.4201	2.355	9	127.4001	11.726	24	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	125.8205	1.766	2	125.8205	3.118	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|P<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	125.6700	0.000	1	125.6700	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]F)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|F<1>}	H(N[5a]C[5a]2)	127.6230	0.000	1	127.6230	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	128.2057	1.262	3	128.2057	1.593	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	127.2473	1.098	3	127.2473	1.206	3	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	H(N[5a]C[5a]2)	129.5200	0.000	1	125.6687	7.162	24	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	H(N[5a]C[5a]2)	125.2030	2.319	3	125.6687	7.162	24	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	H(N[5a]C[5a]2)	125.5459	2.697	20	125.6687	7.162	24	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	125.1950	0.000	1	126.9225	5.969	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|N<3>}	H(N[5a]C[5a]2)	128.6500	0.000	1	126.9225	5.969	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>}	H(N[5a]C[5a]2)	126.3140	3.760	28	126.3140	14.136	28	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|N<3>}	H(N[5a]C[5a]2)	131.2745	3.057	2	131.2745	9.344	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<2>}	H(N[5a]C[5a]2)	124.3930	2.030	3	125.2316	2.717	8	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<3>}	H(N[5a]C[5a]2)	125.7348	1.360	5	125.2316	2.717	8	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){2|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	H(N[5a]C[5a]2)	124.7610	0.000	1	124.7610	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	H(N[5a]C[5a]2)	129.4450	1.959	2	129.4450	3.836	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	H(N[5a]C[5a]2)	128.0048	2.228	9	128.0048	4.964	9	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<2>}	H(N[5a]C[5a]2)	128.9680	0.000	1	133.0535	33.383	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<3>}	H(N[5a]C[5a]2)	137.1390	0.000	1	133.0535	33.383	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9453	0.827	3	124.8950	0.732	12	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.3167	0.108	3	124.8950	0.732	12	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.1340	0.107	4	124.8950	0.732	12	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|H<1>}	H(N[5a]C[5a]2)	122.4760	0.000	1	124.8950	0.732	12	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9420	0.000	1	124.8950	0.732	12	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	125.0320	0.010	2	124.9433	0.156	4	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(N[5a]C[5a]2)	124.3870	0.000	1	124.9433	0.156	4	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.3220	0.000	1	124.9433	0.156	4	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	H(N[5a]C[5a]2)	125.3170	0.000	1	125.3170	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	124.8380	0.602	3	125.1480	0.228	7	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	125.2870	0.000	1	125.1480	0.228	7	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	125.5430	0.000	1	125.1480	0.228	7	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.3460	0.315	2	125.1480	0.228	7	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.2805	1.596	2	125.8109	3.685	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.3730	0.072	2	125.8109	3.685	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|H<1>}	H(N[5a]C[5a]2)	125.5817	2.136	9	125.8109	3.685	13	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]H)2(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)2(H){2|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	124.3670	2.778	2	124.3670	7.715	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	125.8380	0.000	1	125.8380	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	130.4120	1.181	2	130.4120	1.394	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	125.8745	1.501	2	125.8745	2.254	2	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	125.7621	1.331	31	125.7621	1.771	31	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	116.5460	0.000	1	116.5460	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){3|C<3>}	H(N[5a]C[5a]2)	125.9070	0.000	1	125.9070	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	126.1310	0.000	1	126.1310	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	124.8992	3.025	10	126.3733	9.020	19	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	128.0112	2.066	9	126.3733	9.020	19	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	127.0420	0.000	1	127.0420	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	127.2741	1.310	7	126.4671	2.122	27	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	126.1703	1.605	16	126.4671	2.122	27	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	126.2420	0.152	4	126.4671	2.122	27	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(N[5a]C[5a]2)	120.4500	0.187	2	123.2396	8.596	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	126.2110	0.000	1	123.2396	8.596	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	H(N[5a]C[5a]2)	124.5435	2.560	2	123.2396	8.596	5	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|Cl<1>}	H(N[5a]C[5a]2)	123.6840	0.000	1	123.6840	0.000	1	125.6201	4.074	753	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(I)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(I){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.5149	0.351	10	125.5149	0.123	10	125.9157	0.882	14	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|H<1>}	H(N[5a]C[5a]2)	127.3080	0.000	1	127.3080	0.000	1	125.9157	0.882	14	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]I)(C[5a]N[5a]I)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|I<1>}	H(N[5a]C[5a]2)	128.3850	0.000	1	128.3850	0.000	1	125.9157	0.882	14	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:I-1:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|I<1>,2|C<3>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I){1|C<3>}	H(N[5a]C[5a]2)	125.9890	0.843	2	125.9890	0.710	2	125.9157	0.882	14	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	H(N[5a]C[5a]2)	126.7062	0.495	4	126.2854	1.069	5	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	H(N[5a]C[5a]2)	124.6020	0.000	1	126.2854	1.069	5	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	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>}	H(N[5a]C[5a]2)	120.7170	0.000	1	120.7170	0.000	1	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	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>}	H(N[5a]C[5a]2)	122.3840	0.000	1	122.3840	0.000	1	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	H(N[5a]C[5a]2)	120.5880	1.864	3	120.7362	1.792	5	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]N)(H){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|N<2>}	H(N[5a]C[5a]2)	120.9585	0.238	2	120.7362	1.792	5	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(O){1|S<1>}	H(N[5a]C[5a]2)	120.8525	1.369	13	120.8525	1.875	13	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	H(N[5a]C[5a]2)	118.3170	0.000	1	118.3170	0.000	1	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a]H)(O){1|S<1>,2|C<4>}	H(N[5a]C[5a]2)	119.7260	0.000	1	119.7260	0.000	1	121.7531	6.529	27	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H){4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(O){1|O<1>,3|C<3>}	H(N[5a]C[5a]2)	122.9970	0.000	1	122.9970	0.000	1	122.9970	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)2(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<2>,1|O<1>}	H(N[5a]C[5a]2)	128.2877	0.643	4	127.6152	2.572	5	125.4327	6.945	10	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)2(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	124.9250	0.000	1	127.6152	2.572	5	125.4327	6.945	10	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)2(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<2>,1|O<1>}	H(N[5a]C[5a]2)	122.8430	0.649	4	123.2502	1.145	5	125.4327	6.945	10	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]H)2(H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]H)2(H){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	124.8790	0.000	1	123.2502	1.145	5	125.4327	6.945	10	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7300	0.043	6	124.7300	0.002	6	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){2|H<1>}	H(N[5a]C[5a]2)	120.5925	2.078	2	122.0057	8.151	3	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){2|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8320	0.000	1	122.0057	8.151	3	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<3>}	H(N[5a]C[5a]2)	125.2363	1.121	3	125.4008	0.945	4	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>}	H(N[5a]C[5a]2)	125.8940	0.000	1	125.4008	0.945	4	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|C<4>,2|C<3>}	H(N[5a]C[5a]2)	124.8060	0.728	3	124.8060	0.530	3	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a]H)(O){1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	126.0480	0.000	1	126.0480	0.000	1	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>}	H(N[5a]C[5a]2)	124.4021	1.508	8	124.4021	2.275	8	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]C)(O){1|H<1>,1|O<1>}	H(N[5a]C[5a]2)	124.5860	0.000	1	124.5860	0.000	1	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]2)	125.0540	1.386	3	125.0540	1.922	3	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)2(H)	C[5a](N[5a]N[5a]C[6])(N[5a]C[5a]H)(O)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]O)2(H){1|C<4>,1|H<1>}	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>}	H(N[5a]C[5a]2)	123.0155	1.341	2	123.0155	1.799	2	124.4343	2.399	31	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:S-1:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)2(S)	H(N[5a]C[5a]2)	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>}	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	123.4620	0.000	1	123.4620	0.000	1	124.3521	0.536	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:S-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a]H)(S){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	124.0020	0.126	3	124.0020	0.016	3	124.3521	0.536	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:S-1:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)2(S)	H(N[5a]C[5a]2)	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[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	124.5190	0.000	1	124.5190	0.000	1	124.3521	0.536	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:S-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a]H)2(S)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]H)2(S){1|C<3>,1|O<1>}	H(N[5a]C[5a]2)	125.2390	0.652	2	125.2390	0.425	2	124.3521	0.536	7	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:Se-1:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H){1|C<4>,1|O<1>}	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>}	H(N[5a]C[5a]2)	124.0550	0.000	1	124.0550	0.000	1	124.0550	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a,6]O)(N[5a]C[5a,6]H)(H){2|C<4>}	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>}	H(N[5a]C[5a]N[5a])	131.4720	0.000	1	131.4720	0.000	1	131.4720	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	125.5750	0.000	1	125.5750	0.000	1	125.9845	7.525	13	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|N<3>}	H(N[5a]C[5a]N[5a])	123.2797	2.769	3	125.9118	7.797	9	125.9845	7.525	13	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<3>,1|H<1>}	H(N[5a]C[5a]N[5a])	127.3450	2.016	3	125.9118	7.797	9	125.9845	7.525	13	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	127.1107	1.957	3	125.9118	7.797	9	125.9845	7.525	13	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	125.2930	0.000	1	125.2930	0.000	1	125.9845	7.525	13	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	126.8625	5.068	2	126.8625	25.683	2	125.9845	7.525	13	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	124.1745	4.519	2	124.1745	20.422	2	124.1745	20.422	2	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	126.1020	0.000	1	126.1020	0.000	1	126.1020	0.000	1	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[5])(C[5a]C[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	127.7125	0.196	2	127.7125	0.038	2	127.7125	0.038	2	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[5])(C[5a]N[5a]O)(H){1|H<1>,1|O<1>,3|C<4>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	118.7920	0.000	1	118.7920	0.000	1	117.0086	5.080	8	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	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>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	116.8100	2.301	2	118.2607	8.960	3	117.0086	5.080	8	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	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>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	121.1620	0.000	1	118.2607	8.960	3	117.0086	5.080	8	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	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>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	114.9300	0.000	1	115.3450	0.344	2	117.0086	5.080	8	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	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)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H){1|O<1>,4|C<3>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	115.7600	0.000	1	115.3450	0.344	2	117.0086	5.080	8	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	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>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	115.9025	1.196	2	115.9025	1.430	2	117.0086	5.080	8	125.2501	4.769	1886	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	B[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](B[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]B[5a]H)(N[5a]N[5a])	H(N[5a]B[5a]C[5a])	N[5a](B[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]B[5a]H)(N[5a]N[5a]){3|C<3>,3|H<1>}	H(N[5a]B[5a]C[5a])	120.4850	0.000	1	120.4850	0.000	1	120.3633	5.089	7	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	B[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](B[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]B[5a]H)(N[5a]O[5a])	H(N[5a]B[5a]C[5a])	N[5a](B[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]B[5a]H)(N[5a]O[5a]){2|H<1>,3|C<3>}	H(N[5a]B[5a]C[5a])	118.1420	0.000	1	118.1420	0.000	1	120.3633	5.089	7	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	B[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](B[5a]C[6a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]B[5a]H)(N[5a]N[5a])	H(N[5a]B[5a]C[5a])	N[5a](B[5a]C[6a]N[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]B[5a]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	H(N[5a]B[5a]C[5a])	120.7832	2.485	5	120.7832	6.176	5	120.3633	5.089	7	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CN){1|C<4>,3|C<3>}	H(N[5a]C[5a,6]C[5a])	125.8110	0.164	2	125.8110	0.027	2	125.6407	0.100	3	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC){2|C<4>}	H(N[5a]C[5a,6]C[5a])	125.3000	0.000	1	125.3000	0.000	1	125.6407	0.100	3	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.3045	0.933	2	125.3045	0.870	2	125.3045	0.870	2	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3770	0.000	1	124.3770	0.000	1	124.3530	0.001	2	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3290	0.000	1	124.3290	0.000	1	124.3530	0.001	2	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6600	0.000	1	125.6600	0.000	1	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8757	2.954	3	124.8757	8.724	3	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5500	0.000	1	126.5500	0.000	1	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.5980	0.000	1	126.5980	0.000	1	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.5500	0.000	1	127.5500	0.000	1	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<3>,1|O<1>,3|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0610	0.000	1	125.6260	2.379	9	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2542	1.236	6	125.6260	2.379	9	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.5240	0.000	2	125.6260	2.379	9	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|B<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1060	0.000	1	126.1060	0.000	1	125.7485	2.728	17	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.4180	0.000	1	126.3250	7.273	2	125.7438	2.935	4	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.2320	0.000	1	126.3250	7.273	2	125.7438	2.935	4	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6]){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8620	0.000	1	124.8620	0.000	1	125.7438	2.935	4	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a]){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4630	0.000	1	125.4630	0.000	1	125.7438	2.935	4	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Se-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4040	0.000	1	125.4040	0.000	1	125.4040	0.000	1	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){6|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6205	0.218	2	126.6205	0.048	2	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|O<2>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0690	0.542	2	126.0690	0.293	2	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1920	0.000	1	126.1920	0.000	1	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[5a,6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.7415	0.023	2	126.7415	0.001	2	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){6|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3260	0.000	1	126.3260	0.000	1	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3940	0.851	2	125.3940	0.725	2	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4485	2.412	19	125.4485	5.817	19	125.7134	3.998	29	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|H<1>,4|C<3>}	C[5a](N[5]C[5,6a]C[5])(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|N<2>,1|S<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.1430	0.000	1	123.1430	0.000	1	123.1430	0.000	1	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:B[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(B[5a]N[5a]O)(H)	C[5a](C[6a]C[6a]2)(N[5a]B[5a]H)(N[5a]N[5a])	H(N[5a]B[5a]C[5a])	N[5a](C[5a]C[6a]N[5a])(B[5a]N[5a]O)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]B[5a]H)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	H(N[5a]B[5a]C[5a])	120.4320	0.000	1	120.4320	0.000	1	120.4320	0.000	1	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	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>}	H(N[5a]C[5a]2)	126.0630	0.000	1	125.8119	1.028	8	125.8119	1.028	8	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	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>}	H(N[5a]C[5a]2)	125.7760	1.090	7	125.8119	1.028	8	125.8119	1.028	8	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	121.2147	4.622	3	121.2147	21.359	3	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	123.8550	0.028	2	123.8550	0.001	2	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.6894	2.495	5	124.6646	2.142	13	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|O<2>,2|C<3>}	H(N[5a]C[5a]2)	124.6983	0.382	6	124.6646	2.142	13	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|S<2>,2|C<3>}	H(N[5a]C[5a]2)	124.5015	0.047	2	124.6646	2.142	13	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.3780	0.628	3	124.3780	0.394	3	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.0159	1.885	22	123.8290	4.782	25	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	118.5090	0.000	1	123.8290	4.782	25	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|N<2>,1|O<2>,2|C<3>}	H(N[5a]C[5a]2)	124.4325	3.219	2	123.8290	4.782	25	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NH){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.8570	0.000	1	124.8570	0.000	1	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.3965	2.934	2	124.3965	8.607	2	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.3290	0.000	1	124.3290	0.000	1	123.9766	4.570	50	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){2|H<1>}	H(N[5a]C[5a]2)	125.5680	0.021	2	125.5680	0.000	2	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC){2|H<1>}	H(N[5a]C[5a]2)	125.2860	0.134	2	125.2860	0.018	2	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	125.1910	0.000	1	125.1910	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH){1|C<3>}	H(N[5a]C[5a]2)	128.5090	0.000	1	128.5090	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<4>}	H(N[5a]C[5a]2)	126.5890	0.000	1	126.5890	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|C<4>}	H(N[5a]C[5a]2)	128.8190	0.523	2	128.8190	0.274	2	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CN){1|H<1>}	H(N[5a]C[5a]2)	125.4380	0.000	1	125.4380	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC){2|H<1>}	H(N[5a]C[5a]2)	122.0080	0.000	1	122.0080	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CN){2|H<1>}	H(N[5a]C[5a]2)	123.0610	0.471	3	123.0610	0.222	3	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<2>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|N<2>}	H(N[5a]C[5a]2)	127.0820	0.000	1	127.0820	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.8880	0.320	2	125.8880	0.102	2	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|Cl<1>,1|O<2>}	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CN){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	124.3140	0.000	1	124.3140	0.000	1	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.4655	0.199	2	127.4655	0.039	2	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.5242	0.096	4	125.5242	0.009	4	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CN){1|C<3>}	H(N[5a]C[5a]2)	125.4938	1.730	4	125.4938	2.991	4	125.6585	3.097	28	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.2224	0.267	9	125.2224	0.071	9	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.2345	0.040	2	124.2345	0.002	2	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.3414	0.199	20	125.3414	0.039	20	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]N)(H){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	125.0990	0.000	1	125.0990	0.000	1	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.0228	2.943	4	123.0228	8.660	4	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.7850	0.752	2	125.7850	0.566	2	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NN){4|C<3>}	H(N[5a]C[5a]2)	125.0890	0.000	1	125.0890	0.000	1	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){2|H<1>}	H(N[5a]C[5a]2)	125.5350	1.957	3	125.5350	3.829	3	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN){1|C<4>}	H(N[5a]C[5a]2)	133.0960	0.000	1	133.0960	0.000	1	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]N)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5]){1|C<4>,1|N<2>}	H(N[5a]C[5a]2)	125.0440	0.024	2	125.0440	0.001	2	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a]N)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	125.8640	1.691	3	125.8640	2.858	3	125.2819	2.700	48	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.9700	0.057	2	125.9700	0.003	2	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H){2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	123.9450	0.000	1	123.9450	0.000	1	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.5295	2.417	4	127.1906	5.292	36	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	127.2917	1.395	27	127.1906	5.292	36	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	126.8765	1.152	4	127.1906	5.292	36	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	136.3620	0.000	1	127.1906	5.292	36	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<1>,1|O<2>}	H(N[5a]C[5a]2)	129.7115	1.917	2	128.0063	10.560	3	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(N[5a]O[5a]){1|O<1>,1|O<2>,2|N<2>}	H(N[5a]C[5a]2)	124.5960	0.000	1	128.0063	10.560	3	127.1135	5.405	42	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.0648	0.135	11	125.0648	0.018	11	125.2797	0.571	12	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	N[5a]-3:	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC){1|H<1>}	H(N[5a]C[5a]2)	127.6440	0.000	1	127.6440	0.000	1	125.2797	0.571	12	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	128.0200	0.000	1	128.0200	0.000	1	128.0025	0.001	2	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	N[5a]-3:	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H){1|C<4>}	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC){1|O<1>}	H(N[5a]C[5a]2)	127.9850	0.000	1	127.9850	0.000	1	128.0025	0.001	2	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|O<1>,4|C<3>}	H(N[5a]C[5a]2)	125.8620	0.000	1	126.0070	0.042	2	127.2840	0.997	6	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.1520	0.000	1	126.0070	0.042	2	127.2840	0.997	6	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])2(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])2(H){2|C<3>,2|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	127.9225	0.131	4	127.9225	0.017	4	127.2840	0.997	6	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){6|C<3>}	H(N[5a]C[5a]2)	125.8190	0.142	8	125.8190	0.020	8	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.7600	2.633	2	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	126.1160	0.000	1	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.7420	0.000	1	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.8917	0.687	3	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a]2)	125.8410	0.000	1	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a]2)	124.7990	2.262	13	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.8225	0.993	2	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<4>,4|C<3>}	H(N[5a]C[5a]2)	122.3340	0.048	2	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.1198	1.771	19	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|O<2>,4|C<3>}	H(N[5a]C[5a]2)	124.9570	0.000	1	125.3740	3.875	45	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){2|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	122.3830	0.000	1	122.3830	0.000	1	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[6a]C[6a,6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){6|C<3>}	H(N[5a]C[5a]2)	125.9590	0.192	2	125.9590	0.037	2	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|O<2>,5|C<3>}	H(N[5a]C[5a]2)	125.6165	0.080	2	125.6165	0.006	2	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a]2)	125.7460	0.000	1	125.7460	0.000	1	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,2|C<2>,3|C<3>}	H(N[5a]C[5a]2)	125.0360	0.000	1	125.0360	0.000	1	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,2|C<2>,3|C<3>}	H(N[5a]C[5a]2)	126.9950	1.632	3	126.0305	1.201	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.9490	0.000	1	126.0305	1.201	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.5780	0.066	2	126.0305	1.201	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.5510	0.000	1	126.0305	1.201	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.8150	0.000	1	126.0305	1.201	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.9245	0.108	2	126.0305	1.201	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H){5|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	128.2580	0.000	1	128.2580	0.000	1	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	126.0120	0.000	1	124.6177	2.797	11	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,4|H<1>}	H(N[5a]C[5a]2)	123.4383	1.161	6	124.6177	2.797	11	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,4|H<1>}	H(N[5a]C[5a]2)	126.1160	1.184	3	124.6177	2.797	11	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.8050	0.000	1	124.6177	2.797	11	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	H(N[5a]C[5a]2)	125.4815	3.117	4	127.3894	8.640	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	128.6613	2.206	6	127.3894	8.640	10	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|I<1>,2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]C[5a]){2|C<3>,2|H<1>,2|I<1>}	H(N[5a]C[5a]2)	126.0370	0.024	2	126.0370	0.001	2	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	127.6920	0.000	1	127.6920	0.000	1	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]N[5a]){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	128.7170	0.000	1	128.7170	0.000	1	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]O[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	C[5a](C[6a]C[6a]2)(N[5a]C[5a]H)(N[5a]O[5a]){1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a]2)	128.9270	1.782	4	128.9270	3.177	4	125.8214	4.200	100	125.4970	4.915	363	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	H(N[5a]C[5,5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5,5a]C[5a])	125.7870	0.182	2	123.0793	32.210	4	123.4211	18.858	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	H(N[5a]C[5,5a]C[5a])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	H(N[5a]C[5,5a]C[5a])	120.3715	8.202	2	123.0793	32.210	4	123.4211	18.858	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H)	H(N[5a]C[5,5a]C[5a])	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[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	H(N[5a]C[5,5a]C[5a])	120.7350	0.000	1	120.7350	0.000	1	123.4211	18.858	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5])	H(N[5a]C[5,5a]C[5a])	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[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5]){2|C<3>}	H(N[5a]C[5,5a]C[5a])	125.4480	0.786	2	125.4480	0.618	2	123.4211	18.858	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	H(N[5a]C[5a,5a]C[5a])	125.3050	0.000	1	126.6840	3.830	3	126.3201	2.582	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	H(N[5a]C[5a,5a]C[5a])	127.3735	2.193	2	126.6840	3.830	3	126.3201	2.582	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	H(N[5a]C[5a,5a]C[5a])	126.2245	0.426	2	126.2245	0.182	2	126.3201	2.582	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	H(N[5a]C[5a,5a]C[5a])	124.0220	0.000	1	124.0220	0.000	1	126.3201	2.582	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5])	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5]){1|C<3>,1|S<2>}	H(N[5a]C[5a,5a]C[5a])	127.7180	0.000	1	127.7180	0.000	1	126.3201	2.582	7	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,5a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,5a]C[5a])	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C[6a])(H){1|N<2>,5|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(N[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	H(N[5a]C[5a,5a]C[5a])	126.7240	0.000	1	126.7240	0.000	1	126.0730	0.848	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,5a]C[5a])	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>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,5a]C[5a])	125.4220	0.000	1	125.4220	0.000	1	126.0730	0.848	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	H(N[5a]C[5a,6]C[5a])	127.1360	0.000	1	127.1360	0.000	1	125.6306	1.141	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	H(N[5a]C[5a,6]C[5a])	124.7930	0.000	1	124.7930	0.000	1	125.6306	1.141	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	H(N[5a]C[5a,6]C[5a])	125.5350	0.000	1	125.5350	0.000	1	125.6306	1.141	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	H(N[5a]C[5a,6]C[5a])	126.1880	0.000	1	126.1880	0.000	1	125.6306	1.141	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	H(N[5a]C[5a,6]C[5a])	124.5010	0.000	1	124.5010	0.000	1	125.6306	1.141	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|O<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6]C[5a])	125.3640	0.058	2	125.3640	0.003	2	125.3640	0.003	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	125.4670	0.000	1	125.6405	0.060	2	125.6405	0.060	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,6]N[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	125.8140	0.000	1	125.6405	0.060	2	125.6405	0.060	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]2)(H){1|C<4>,2|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3986	0.180	8	125.3986	0.032	8	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9660	0.000	1	124.9660	0.000	1	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.8300	2.554	2	123.8300	6.523	2	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|B<4>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.5980	0.000	1	122.5980	0.000	1	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5900	0.127	2	125.5900	0.016	2	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1490	0.000	1	125.4172	0.076	4	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5067	0.258	3	125.4172	0.076	4	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	119.5560	0.000	1	123.1677	10.277	3	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2710	0.000	1	123.1677	10.277	3	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,2|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6760	0.000	1	123.1677	10.277	3	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9545	0.073	2	124.9545	0.005	2	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.6650	2.968	2	127.6650	8.812	2	125.0402	2.991	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]N)(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H){6|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8300	0.000	1	125.8300	0.000	1	125.8300	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8020	0.000	1	125.8020	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a]){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8390	0.000	1	125.8390	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5317	3.866	3	125.5317	14.943	3	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9627	0.555	7	125.0651	0.288	12	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2084	0.534	5	125.0651	0.288	12	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	120.3920	0.000	1	120.3920	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5756	1.192	5	124.8140	4.617	6	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.0060	0.000	1	124.8140	4.617	6	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3135	2.661	2	125.3135	7.080	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8173	2.609	6	124.8173	6.808	6	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9670	0.000	1	125.9670	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8470	0.000	1	125.8470	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5305	0.418	2	125.5305	0.175	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.4235	0.153	2	126.4235	0.024	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.2400	0.000	1	125.3485	0.375	29	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2661	0.522	22	125.3485	0.375	29	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3180	0.000	1	125.3485	0.375	29	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3386	0.514	5	125.3485	0.375	29	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CPdN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CPdN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9240	0.000	1	125.9240	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6520	2.790	2	126.6520	7.785	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a]){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8740	0.000	1	124.8740	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3840	0.000	1	125.3840	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6296	1.556	5	124.6296	2.421	5	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7970	0.000	1	125.6885	0.024	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5800	0.000	1	125.6885	0.024	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0880	0.729	3	125.0880	0.532	3	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9650	0.535	2	124.9650	0.286	2	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.9400	0.000	1	122.9400	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.5110	0.000	1	127.5110	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5]){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2895	0.102	4	125.2895	0.010	4	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3360	0.000	1	125.3360	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	121.0383	1.376	4	121.0383	1.894	4	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4947	0.505	8	125.5451	0.239	15	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6026	0.502	7	125.5451	0.239	15	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8763	0.292	3	124.8763	0.085	3	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1004	1.087	14	125.1004	1.183	14	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9797	0.548	3	125.9797	0.300	3	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2540	0.000	1	124.2540	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.0340	0.000	1	124.0340	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|O<1>,1|S<4>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3460	0.000	1	125.3460	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0150	0.000	1	126.0150	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	111.8380	0.000	1	111.8380	0.000	1	125.0192	3.367	135	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[4]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[4])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	123.6220	0.000	1	123.6220	0.000	1	123.6220	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	127.0110	0.000	1	124.3617	9.712	3	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	123.0370	2.983	2	124.3617	9.712	3	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	126.8680	0.222	2	126.9950	0.073	3	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	127.2490	0.000	1	126.9950	0.073	3	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	124.8855	0.040	2	124.1922	1.649	5	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	123.6390	2.223	2	124.1922	1.649	5	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	123.9120	0.000	1	124.1922	1.649	5	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	H(N[5a]C[5a,6a]C[5a])	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[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>}	H(N[5a]C[5a,6a]C[5a])	125.3885	0.094	2	125.3885	0.009	2	125.0622	3.571	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]C[5a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.1455	0.429	2	123.1455	0.184	2	125.0903	2.783	6	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2){1|C<4>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7775	0.442	2	126.0627	0.794	4	125.0903	2.783	6	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3480	1.365	2	126.0627	0.794	4	125.0903	2.783	6	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6]C[6]O[6])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]){1|B<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9585	0.134	2	125.9585	0.018	2	125.8227	0.064	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|S<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5510	0.000	1	125.5510	0.000	1	125.8227	0.064	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2390	0.000	1	125.2390	0.000	1	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.0910	1.905	2	124.0910	3.629	2	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.3845	1.175	2	127.3845	1.379	2	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7237	2.739	3	125.7150	5.003	4	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6890	0.000	1	125.7150	5.003	4	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9880	0.000	1	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6056	0.139	5	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6084	0.249	8	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.6950	0.000	1	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2766	2.161	13	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0360	0.000	1	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2010	0.000	1	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6251	1.382	14	125.1855	2.350	44	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2440	0.000	1	125.1887	0.007	4	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1205	0.036	2	125.1887	0.007	4	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|C<4>,3|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2700	0.000	1	125.1887	0.007	4	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1402	0.184	8	125.1402	0.034	8	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8565	0.810	2	125.9870	0.379	3	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,3|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.2480	0.000	1	125.9870	0.379	3	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|Cl<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3480	0.000	1	123.9461	9.192	7	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,1|O<2>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1690	0.000	1	123.9461	9.192	7	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.5607	4.610	3	123.9461	9.192	7	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7120	1.503	2	123.9461	9.192	7	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3785	0.646	2	124.8721	1.110	11	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2175	0.312	2	124.8721	1.110	11	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	122.1580	0.000	1	124.8721	1.110	11	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0405	0.678	6	124.8721	1.110	11	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.5620	0.802	4	124.6970	0.573	5	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2370	0.000	1	124.6970	0.573	5	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]N[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]N[5])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.3765	2.423	2	126.3765	5.872	2	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|P<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9490	0.000	1	124.9490	0.000	1	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2280	0.000	1	125.0823	0.183	3	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6010	0.000	1	125.0823	0.183	3	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<3>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4180	0.000	1	125.0823	0.183	3	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8730	0.552	2	126.2050	0.548	5	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9990	0.242	2	126.2050	0.548	5	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2810	0.000	1	126.2050	0.548	5	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3050	0.000	1	125.3050	0.000	1	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1850	0.929	3	126.1850	0.863	3	125.2036	2.286	106	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NCS){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6550	0.000	1	125.6550	0.000	1	125.5534	0.223	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(NCH){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9690	0.317	2	125.9690	0.100	2	125.5534	0.223	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(NHN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0870	0.013	2	125.0870	0.000	2	125.5534	0.223	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(N[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1995	0.073	2	126.1995	0.005	2	126.1113	0.026	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(N[6a]C[6a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[6a])(H){1|H<1>,1|I<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9350	0.000	1	125.9350	0.000	1	126.1113	0.026	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4775	0.224	6	125.4775	0.050	6	125.4775	0.050	6	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0370	0.000	1	125.0370	0.000	1	125.0370	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2510	0.662	2	125.2510	0.438	2	125.3090	0.229	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4250	0.000	1	125.4250	0.000	1	125.3090	0.229	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5a])	126.4330	0.000	1	126.3640	0.087	3	126.3640	0.087	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	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>}	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>}	H(N[5a]C[5a,6a]C[5a])	126.3295	0.408	2	126.3640	0.087	3	126.3640	0.087	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8604	2.393	19	124.8804	5.432	20	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.2610	0.000	1	124.8804	5.432	20	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(N[5a]C[5a]2)	125.9443	1.891	4	125.9443	3.577	4	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	124.2315	0.042	2	124.2315	0.002	2	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.2573	3.324	6	123.2573	11.052	6	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|Ni<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|C<3>}	H(N[5a]C[5a]2)	125.3930	0.000	1	125.0936	3.617	113	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|Pd<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Pd<4>,1|C<3>}	H(N[5a]C[5a]2)	124.8920	0.000	1	125.0936	3.617	113	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	H(N[5a]C[5a]2)	127.4455	0.172	2	125.0936	3.617	113	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.0688	1.961	103	125.0936	3.617	113	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.7188	0.427	6	125.0936	3.617	113	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4777	1.624	9	125.4777	2.638	9	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8675	0.541	2	124.8675	0.293	2	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4670	1.387	2	125.4670	1.925	2	125.0313	3.976	158	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[4]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H)	C[5a](C[4]C[4,6]C[4])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	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>}	H(N[5a]C[5a]2)	124.5780	0.000	1	124.5780	0.000	1	124.5780	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H)	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H){2|C<4>}	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a]2)	124.1630	1.015	2	124.1630	1.031	2	124.1630	1.031	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|O<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]O[5a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	H(N[5a]C[5a]2)	125.4810	0.000	1	125.4810	0.000	1	126.7215	3.078	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5,5a]O)(H){1|S<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	H(N[5a]C[5a]2)	127.9620	0.000	1	127.9620	0.000	1	126.7215	3.078	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(H){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.5475	0.091	2	124.5475	0.008	2	124.9918	0.941	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>,2|O<1>}	H(N[5a]C[5a]2)	126.6480	0.000	1	126.6480	0.000	1	124.9918	0.941	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]O)(H){1|N<2>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,3|C<3>}	H(N[5a]C[5a]2)	124.2060	0.000	1	124.2060	0.000	1	124.9918	0.941	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]O)(H){4|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	H(N[5a]C[5a]2)	125.0100	0.000	1	125.0100	0.000	1	124.9918	0.941	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7550	0.000	2	124.7550	0.000	2	123.9776	0.160	12	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5,5a]C)2(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C)2(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a]2)	123.8221	0.187	10	123.8221	0.035	10	123.9776	0.160	12	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	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>}	H(N[5a]C[5a]2)	124.7190	0.000	1	124.7190	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	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>}	H(N[5a]C[5a]2)	124.3240	0.000	1	124.3240	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]Br)(N[5a]C[5a]H){2|Br<1>,3|C<3>}	H(N[5a]C[5a]2)	121.4740	0.000	1	121.4740	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[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>}	H(N[5a]C[5a]2)	121.4390	0.000	1	126.3825	13.303	11	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	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>}	H(N[5a]C[5a]2)	131.0640	0.675	2	126.3825	13.303	11	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.8301	2.973	8	126.3825	13.303	11	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[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>}	H(N[5a]C[5a]2)	124.9920	0.000	1	126.0391	13.233	27	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	136.9840	0.000	1	126.0391	13.233	27	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	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>}	H(N[5a]C[5a]2)	133.3950	0.000	1	126.0391	13.233	27	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	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>}	H(N[5a]C[5a]2)	125.1277	1.562	4	126.0391	13.233	27	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.3679	2.962	18	126.0391	13.233	27	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	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>}	H(N[5a]C[5a]2)	125.2765	0.098	2	126.0391	13.233	27	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|O<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H){2|O<2>,3|C<3>}	H(N[5a]C[5a]2)	121.7190	0.000	1	129.9165	134.398	2	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[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>}	H(N[5a]C[5a]2)	138.1140	0.000	1	129.9165	134.398	2	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C[6])(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	130.0170	0.000	1	130.0170	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	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>}	H(N[5a]C[5a]2)	123.0590	0.000	1	123.0590	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]F)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|F<1>}	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>}	H(N[5a]C[5a]2)	124.8135	0.040	2	124.8135	0.002	2	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.0460	0.000	2	124.9303	0.470	6	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	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>}	H(N[5a]C[5a]2)	125.3655	0.046	2	124.9303	0.470	6	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,4|H<1>}	H(N[5a]C[5a]2)	125.3795	0.004	2	124.9303	0.470	6	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	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>}	H(N[5a]C[5a]2)	124.9055	0.945	2	124.9055	0.894	2	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]N[5a]S)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[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>}	H(N[5a]C[5a]2)	124.4350	0.000	1	124.4350	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])2(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])2(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	130.3330	0.344	2	130.3330	0.118	2	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[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>}	H(N[5a]C[5a]2)	124.1770	0.000	1	124.1770	0.000	1	126.0168	12.970	59	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,5a]C)2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	123.4420	1.775	2	123.4420	3.150	2	123.3625	1.058	4	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,5a]C)2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	123.2830	0.000	2	123.2830	0.000	2	123.3625	1.058	4	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6,6]C[6])(C[5a]C[5a,6,6]H)(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[6]C[6]O[6])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6,6]C[6])(C[5a]C[5a,6,6]H)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a]2)	125.0665	0.025	2	125.0665	0.001	2	125.0665	0.001	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6,6]C)2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	124.4457	0.119	3	124.4457	0.014	3	124.3516	0.031	8	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6,6]C)2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	124.2897	0.220	4	124.2897	0.049	4	124.3516	0.031	8	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6,6]C)2(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	124.3170	0.000	1	124.3170	0.000	1	124.3516	0.031	8	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)2(H)	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a]2)	124.1050	1.738	2	124.1050	3.021	2	124.1050	3.021	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C[6a])2(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C[6a])2(H){1|C<4>,5|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.5620	0.000	1	124.5045	0.007	2	124.5045	0.007	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C[6a])2(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C[6a])2(H){1|C<4>,5|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.4470	0.000	1	124.5045	0.007	2	124.5045	0.007	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO){1|C<4>,2|H<1>,2|O<2>}	H(N[5a]C[5a]2)	125.1430	0.000	1	125.1430	0.000	1	124.6660	0.312	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a]2)	124.1330	0.518	2	124.1330	0.268	2	124.6660	0.312	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>,1|O<2>}	H(N[5a]C[5a]2)	124.8870	0.000	1	124.8870	0.000	1	124.6660	0.312	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)2(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H){1|H<1>,4|C<4>}	H(N[5a]C[5a]2)	125.0340	0.000	1	125.0340	0.000	1	124.6660	0.312	5	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.7920	0.000	1	123.7920	0.000	1	123.7920	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.8330	1.831	2	123.8330	3.354	2	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.9220	0.000	1	124.9220	0.000	1	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	127.9630	1.534	2	127.9630	2.354	2	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.4335	0.008	2	123.4335	0.000	2	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.7360	0.000	1	123.7360	0.000	1	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.7720	1.984	3	123.7720	3.937	3	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	122.7110	0.000	1	122.7110	0.000	1	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	123.5100	0.000	1	123.5100	0.000	1	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.7810	0.000	1	123.7810	0.000	1	124.3168	3.639	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C[6])2(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2){1|H<1>,2|N<3>,2|O<1>,3|C<3>}	H(N[5a]C[5a]2)	122.5600	4.074	2	122.5515	5.746	4	122.5515	5.746	4	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C[6])2(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(C[6]C[6]2){1|H<1>,2|O<1>,2|O<2>,3|C<3>}	H(N[5a]C[5a]2)	122.5430	0.798	2	122.5515	5.746	4	122.5515	5.746	4	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6]Ru)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6]Ru){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	130.3500	0.000	1	130.3500	0.000	1	130.3500	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4885	0.142	2	125.4885	0.020	2	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6790	0.000	1	124.6790	0.000	1	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	124.8808	0.292	4	124.8808	0.085	4	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	125.2160	0.235	2	125.2160	0.055	2	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	H(N[5a]C[5a]2)	124.9038	0.292	13	124.9038	0.085	13	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|Ni<4>,1|H<1>}	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4970	0.000	1	125.4970	0.000	1	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|Pd<4>,1|H<1>}	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7740	0.000	1	124.7740	0.000	1	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	H(N[5a]C[5a]2)	123.9240	0.000	1	123.9240	0.000	1	124.9422	0.149	25	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]N[5])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,4|C<3>}	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>}	H(N[5a]C[5a]2)	124.3631	0.859	7	124.3631	0.738	7	124.4289	0.667	8	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5]C[5]S[5])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[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>}	H(N[5a]C[5a]2)	124.8890	0.000	1	124.8890	0.000	1	124.4289	0.667	8	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a]2)	125.6210	0.652	2	125.6210	0.425	2	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a]2)	124.9222	1.284	5	124.9222	1.648	5	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.6620	0.075	2	124.6620	0.006	2	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.6370	0.102	2	124.6370	0.010	2	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	121.3750	0.000	1	124.0369	4.041	8	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.9970	0.000	1	124.0369	4.041	8	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.3205	1.990	6	124.0369	4.041	8	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]Cl)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.5020	0.000	1	125.5020	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	H(N[5a]C[5a]2)	125.4883	1.503	4	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.3281	1.652	15	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	H(N[5a]C[5a]2)	124.8700	0.609	4	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	123.5227	0.849	3	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Re<6>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.8510	0.000	1	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Rh<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	121.2470	0.000	1	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.3890	0.088	2	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.4409	3.513	28	125.1577	7.171	58	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|O<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(N[5a]C[5a]H){1|H<1>,2|O<2>,3|C<3>}	H(N[5a]C[5a]2)	123.6320	0.000	1	123.6320	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.2405	1.289	2	125.2405	1.662	2	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.4992	0.315	5	122.9579	7.713	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|P<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	119.1045	2.075	2	122.9579	7.713	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7520	0.297	2	124.7520	0.088	2	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.2850	0.000	1	125.2850	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.8570	0.000	1	124.6118	0.028	4	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.5300	0.050	3	124.6118	0.028	4	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(N[5a]C[5a]2)	126.1100	0.458	2	125.4694	2.794	27	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.8684	0.466	5	125.4694	2.794	27	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Zn<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.0545	0.053	2	125.4694	2.794	27	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,4|H<1>}	H(N[5a]C[5a]2)	126.0449	2.019	13	125.4694	2.794	27	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.4840	1.622	5	125.4694	2.794	27	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	H(N[5a]C[5a]2)	125.4400	0.000	1	125.4400	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	119.9530	0.000	1	119.9530	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.3682	0.739	6	125.1162	0.981	8	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Cl<1>,1|B<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	124.3605	1.616	2	125.1162	0.981	8	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	126.1485	0.122	2	126.1485	0.015	2	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|N<2>}	H(N[5a]C[5a]2)	127.5700	0.000	1	127.5700	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(N[5a]C[5a]H){1|C<3>,1|N<3>,1|O<1>,1|S<1>,2|H<1>}	H(N[5a]C[5a]2)	125.4500	0.000	1	125.4500	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(N[5a]C[5a]H){2|H<1>,6|C<3>}	H(N[5a]C[5a]2)	124.2610	0.276	5	124.2610	0.076	5	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){1|N<3>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S[5a])(N[5a]C[5a]H){1|H<1>,6|C<3>}	H(N[5a]C[5a]2)	123.9830	0.000	1	123.9830	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|N<2>,2|S<2>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S[5a])(N[5a]C[5a]H){6|C<3>}	H(N[5a]C[5a]2)	124.8847	0.766	4	124.8847	0.587	4	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){1|N<3>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.1580	0.000	1	124.1401	1.174	21	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){1|N<3>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.9630	0.000	1	124.1401	1.174	21	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.0675	1.441	12	124.1401	1.174	21	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	124.2916	0.274	5	124.1401	1.174	21	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.2770	0.334	2	124.1401	1.174	21	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.9398	0.090	4	124.9398	0.008	4	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){1|N<3>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.2660	0.000	1	124.2660	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|H<1>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.4500	0.043	4	125.4500	0.002	4	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)2(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)2(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.7193	1.654	8	124.7193	2.734	8	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]Br)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H){2|Br<1>,1|C<3>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]Br)(N[5a]C[5a]H){3|Br<1>,1|B<4>,2|C<3>}	H(N[5a]C[5a]2)	124.5940	0.000	1	124.5940	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.2847	1.108	3	123.7781	0.630	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Zn<5>,5|C<3>}	H(N[5a]C[5a]2)	124.1483	0.122	4	123.7781	0.630	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.8768	0.208	4	124.8984	0.035	5	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.9850	0.000	1	124.8984	0.035	5	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){2|C<3>,2|C<4>,2|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7687	0.103	4	124.7687	0.011	4	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.7180	0.000	1	124.5549	0.293	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.6594	0.550	5	124.5549	0.293	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.8690	0.000	1	124.5549	0.293	7	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(H){2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(N[5a]C[5a]H){1|H<1>,1|O<2>,4|C<3>}	H(N[5a]C[5a]2)	128.0720	0.000	1	128.0720	0.000	1	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	H(N[5a]C[5a]2)	125.7766	0.215	5	125.7766	0.046	5	124.8484	3.507	214	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.0300	0.067	3	125.0300	0.004	3	124.8407	0.102	12	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.9070	0.252	2	124.7776	0.121	9	124.8407	0.102	12	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|I<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,1|H<1>,1|I<1>,4|C<3>}	H(N[5a]C[5a]2)	124.6070	0.471	4	124.7776	0.121	9	124.8407	0.102	12	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6]C[6]O[6])(N[5a]C[5a]H){1|B<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	124.9187	0.130	3	124.7776	0.121	9	124.8407	0.102	12	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,6|C<3>}	H(N[5a]C[5a]2)	123.8770	0.000	1	123.8770	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.6810	0.000	1	125.0006	1.792	12	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.9777	0.140	3	125.0006	1.792	12	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	123.8715	0.930	2	125.0006	1.792	12	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	127.1900	2.300	2	125.0006	1.792	12	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7160	0.000	1	125.0006	1.792	12	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.5180	0.498	3	125.0006	1.792	12	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	127.5700	0.000	1	127.5700	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a]2)	124.1180	0.000	1	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.1225	0.097	2	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	127.9350	0.000	1	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.4116	1.100	5	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.1060	0.211	2	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.4400	0.724	2	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<3>,3|C<4>}	H(N[5a]C[5a]2)	124.0393	0.749	3	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.8520	1.781	5	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(N[5a]C[5a]2)	129.1490	0.000	1	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.6567	1.815	11	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.8311	1.730	14	125.3156	2.959	47	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	128.8595	0.894	2	128.8595	0.800	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.6010	0.000	1	126.4010	6.480	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|C<4>}	H(N[5a]C[5a]2)	128.2010	0.000	1	126.4010	6.480	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	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[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.5770	0.000	1	125.5770	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7568	0.153	14	124.7568	0.023	14	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,6|C<3>}	H(N[5a]C[5a]2)	124.9600	0.169	3	124.9600	0.029	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a]F)(C[6a]C[6a]2)(N[5a]C[5a]H){1|F<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.3510	0.096	3	124.3510	0.009	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.9460	0.260	2	125.0267	0.072	25	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.0940	0.000	1	125.0267	0.072	25	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.0310	0.279	22	125.0267	0.072	25	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|I<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.5893	0.413	4	124.5893	0.170	4	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,4|H<1>}	H(N[5a]C[5a]2)	124.5670	0.125	3	125.3187	2.271	4	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	127.5740	0.000	1	125.3187	2.271	4	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){4|C<3>,4|H<1>}	H(N[5a]C[5a]2)	125.6390	0.000	1	125.9243	0.089	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,3|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.0670	0.235	2	125.9243	0.089	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.9870	0.000	1	125.8057	1.344	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.7435	0.030	2	125.8057	1.344	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<3>,1|N<2>,4|H<1>}	H(N[5a]C[5a]2)	128.3270	0.000	1	125.8057	1.344	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.3830	0.366	2	125.8057	1.344	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,4|H<1>}	H(N[5a]C[5a]2)	126.3894	0.904	5	125.8057	1.344	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.9800	0.102	2	125.8057	1.344	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]N)(C[6a]N[6a]2)(N[5a]C[5a]H){2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.2630	0.000	1	125.2630	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,3|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.7690	0.000	1	124.7190	0.013	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	H(N[5a]C[5a]2)	124.6940	0.151	2	124.7190	0.013	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[6])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	H(N[5a]C[5a]2)	125.0200	0.000	1	125.0200	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.0850	0.000	1	124.9895	0.018	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.8940	0.000	1	124.9895	0.018	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	H(N[5a]C[5a]2)	127.9755	0.302	2	126.3762	6.549	6	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.5765	2.885	4	126.3762	6.549	6	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.8760	1.929	2	124.8760	3.721	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	126.0975	0.118	2	126.0975	0.014	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	126.2105	1.812	48	126.2105	3.284	48	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a]2)	124.3240	2.102	2	124.3240	4.416	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.6200	0.000	1	125.6200	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,4|C<3>}	C[5a](C[5a]N[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.0530	0.000	1	124.0530	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.7950	0.000	1	125.7950	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.8243	2.599	3	125.8243	6.753	3	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	126.0000	0.000	1	126.0000	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.0932	1.510	5	126.0932	2.281	5	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	127.1650	0.000	1	127.1650	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	124.6933	0.061	6	124.6933	0.004	6	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	130.1240	1.066	2	130.1240	1.137	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	135.5210	0.000	1	135.5210	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H)	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	127.3005	0.095	2	127.3005	0.009	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]H){1|S<2>,3|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.5940	0.000	1	124.5940	0.000	1	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.3850	0.000	1	124.1328	1.483	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.2080	0.000	1	124.1328	1.483	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	123.2360	1.793	3	124.1328	1.483	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){6|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.3031	0.742	8	124.1328	1.483	13	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){6|C<3>}	C[5a](C[5a]C[5a]C[6])(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.9180	0.075	2	123.9180	0.006	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	124.6560	0.000	1	124.7915	0.037	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]2)(N[5a]C[5a]H){3|H<1>,5|C<3>}	H(N[5a]C[5a]2)	124.9270	0.000	1	124.7915	0.037	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(N[5a]C[5a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	118.1935	1.176	2	118.1935	1.383	2	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|B<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.2450	0.051	2	125.6524	3.720	17	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	130.1790	1.010	2	125.6524	3.720	17	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.0230	1.053	6	125.6524	3.720	17	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.3006	0.892	7	125.6524	3.720	17	125.4569	3.359	263	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.8470	0.710	2	123.8470	0.504	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.7100	0.423	4	123.7100	0.179	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.1470	0.000	1	125.1470	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.2965	0.115	2	125.2965	0.013	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<2>,3|C<3>}	H(N[5a]C[5a]2)	123.7934	1.416	5	123.7934	2.005	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9500	0.000	1	124.9500	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.3965	0.049	2	124.3965	0.002	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9230	0.000	1	124.9230	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	119.5428	3.629	13	120.3707	16.073	15	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Cl<1>,1|C<3>}	H(N[5a]C[5a]2)	125.5060	0.000	1	120.3707	16.073	15	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.9980	0.000	1	120.3707	16.073	15	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9387	0.084	3	124.9387	0.007	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9280	0.000	2	124.9280	0.000	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.0350	2.279	7	124.0350	5.193	7	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1163	1.487	3	125.1077	2.226	9	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1033	1.636	6	125.1077	2.226	9	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	125.7460	0.000	1	125.7460	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	H(N[5a]C[5a]2)	125.0920	0.155	5	125.0920	0.024	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	H(N[5a]C[5a]2)	125.6880	0.000	1	125.6880	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Br<1>,1|H<1>}	H(N[5a]C[5a]2)	122.8820	0.000	1	122.8820	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	H(N[5a]C[5a]2)	125.1797	1.707	7	125.1797	2.914	7	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|Br<1>,2|C<3>}	H(N[5a]C[5a]2)	125.2350	0.000	1	125.2350	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	122.1910	0.000	1	122.1910	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9010	0.000	1	124.9010	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	H(N[5a]C[5a]2)	122.6760	3.435	2	122.6760	11.800	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	H(N[5a]C[5a]2)	119.4880	1.153	2	119.4880	1.328	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.0000	0.000	1	126.0000	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6100	0.000	1	124.6100	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	H(N[5a]C[5a]2)	126.2310	0.000	1	125.2880	1.778	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	H(N[5a]C[5a]2)	124.3450	0.000	1	125.2880	1.778	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.3670	0.054	2	125.3670	0.003	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	H(N[5a]C[5a]2)	122.2970	0.000	1	125.3696	4.185	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.0560	1.213	2	125.3696	4.185	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|H<1>,1|S<4>}	H(N[5a]C[5a]2)	125.0050	0.000	1	125.3696	4.185	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.4340	0.000	1	125.3696	4.185	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	126.7120	0.000	1	126.7120	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.4170	0.000	1	123.4170	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	125.2215	0.237	2	125.1817	0.033	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.1020	0.000	1	125.1817	0.033	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cu)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Cu)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4650	0.000	1	125.4650	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	H(N[5a]C[5a]2)	125.7727	1.240	3	125.7727	1.537	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	H(N[5a]C[5a]2)	125.0802	0.644	12	125.0802	0.415	12	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	H(N[5a]C[5a]2)	125.0080	0.000	1	125.0949	0.053	15	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	H(N[5a]C[5a]2)	125.1011	0.237	14	125.0949	0.053	15	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){2|H<1>}	H(N[5a]C[5a]2)	125.0280	0.000	1	125.0280	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	H(N[5a]C[5a]2)	123.6617	1.882	6	123.6617	3.541	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N){2|H<1>}	H(N[5a]C[5a]2)	125.8995	0.856	4	125.8995	0.733	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O){2|H<1>}	H(N[5a]C[5a]2)	125.2670	0.000	1	125.2670	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	H(N[5a]C[5a]2)	124.8692	0.695	5	124.8692	0.483	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H){2|H<1>}	H(N[5a]C[5a]2)	124.8988	0.082	5	124.8988	0.007	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9863	0.878	3	124.1903	3.176	23	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	H(N[5a]C[5a]2)	124.0709	1.866	20	124.1903	3.176	23	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|Br<1>,1|H<1>}	H(N[5a]C[5a]2)	124.5935	0.110	2	125.1755	0.747	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|H<1>}	H(N[5a]C[5a]2)	125.7575	0.936	2	125.1755	0.747	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(N[5a]C[5a]2)	125.5588	1.693	55	125.5588	2.865	55	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.2273	0.737	3	124.6926	0.728	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.4510	0.215	2	124.6926	0.728	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	H(N[5a]C[5a]2)	125.8030	0.000	1	124.6926	0.728	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	H(N[5a]C[5a]2)	124.0770	0.410	2	124.6926	0.728	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	H(N[5a]C[5a]2)	125.0270	0.199	3	124.9918	1.334	14	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	H(N[5a]C[5a]2)	124.9822	1.314	11	124.9918	1.334	14	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	H(N[5a]C[5a]2)	126.6400	0.000	1	126.6400	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	H(N[5a]C[5a]2)	118.3780	0.000	1	118.3780	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.4610	1.766	3	124.3157	2.815	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	121.1800	0.000	1	124.3157	2.815	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	H(N[5a]C[5a]2)	124.7228	1.449	14	124.3157	2.815	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.5135	0.463	2	125.5135	0.215	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|N<3>}	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	H(N[5a]C[5a]2)	125.6010	0.000	1	125.6010	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	H(N[5a]C[5a]2)	124.4840	0.000	1	124.4840	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.0885	0.542	2	124.0885	0.294	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.2300	0.000	1	125.2300	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	125.2427	0.260	9	125.2427	0.067	9	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	H(N[5a]C[5a]2)	121.8490	0.000	1	121.8490	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	H(N[5a]C[5a]2)	121.9350	0.000	1	121.9350	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	H(N[5a]C[5a]2)	125.7855	0.255	2	125.7855	0.065	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	H(N[5a]C[5a]2)	125.6150	0.000	1	125.6150	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	H(N[5a]C[5a]2)	124.6640	0.556	2	124.6640	0.309	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	H(N[5a]C[5a]2)	125.8320	0.000	2	125.8320	0.000	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	H(N[5a]C[5a]2)	126.0410	0.000	1	126.0410	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	H(N[5a]C[5a]2)	125.3427	1.097	3	125.3427	1.204	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	H(N[5a]C[5a]2)	126.3207	1.520	3	126.3207	2.311	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	H(N[5a]C[5a]2)	126.1850	0.112	4	126.1850	0.013	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO){1|H<1>,2|N<3>}	H(N[5a]C[5a]2)	125.8160	0.000	1	125.8160	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H){1|H<1>}	H(N[5a]C[5a]2)	119.9070	0.000	1	119.9070	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	H(N[5a]C[5a]2)	128.4905	0.118	2	128.4905	0.014	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	H(N[5a]C[5a]2)	126.2370	0.000	1	126.2370	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	H(N[5a]C[5a]2)	125.1510	0.000	1	125.1510	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O){1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	126.0190	0.007	2	126.0190	0.000	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H){1|C<4>,1|S<1>}	H(N[5a]C[5a]2)	123.9707	0.140	3	123.9707	0.020	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.2020	0.000	1	125.0603	1.762	7	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.2033	1.394	6	125.0603	1.762	7	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	H(N[5a]C[5a]2)	123.9520	1.805	2	123.9520	3.256	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	119.0780	0.000	1	120.5457	2.165	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	121.2795	1.049	2	120.5457	2.165	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.0177	7.366	3	124.4759	14.666	43	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	H(N[5a]C[5a]2)	125.4932	5.673	4	124.4759	14.666	43	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.4820	4.734	3	124.4759	14.666	43	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	121.7380	2.021	4	124.4759	14.666	43	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	119.1640	0.000	2	124.4759	14.666	43	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8412	2.987	27	124.4759	14.666	43	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.3612	2.211	6	124.3612	4.890	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.9352	1.483	12	123.9352	2.199	12	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	H(N[5a]C[5a]2)	122.5868	4.365	6	122.5868	19.051	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	128.0745	2.792	2	128.0745	7.797	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	127.0130	0.000	1	124.2797	3.785	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.8420	0.000	2	124.2797	3.785	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.5755	1.986	11	124.2797	3.785	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	H(N[5a]C[5a]2)	125.7518	0.985	4	124.2797	3.785	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.6040	0.000	1	122.2360	11.215	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	119.8680	0.000	1	122.2360	11.215	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.9660	0.000	1	124.9760	0.028	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){2|C<4>}	H(N[5a]C[5a]2)	124.9810	0.236	2	124.9760	0.028	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.4270	0.025	2	124.0763	3.876	16	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4080	0.000	1	124.0763	3.876	16	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<2>,1|C<3>}	H(N[5a]C[5a]2)	123.8265	3.953	2	124.0763	3.876	16	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.9369	2.004	11	124.0763	3.876	16	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.6400	0.071	2	124.2923	0.365	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.5970	0.000	1	124.2923	0.365	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.6120	1.018	4	125.4706	0.509	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.3293	0.315	4	125.4706	0.509	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	126.9530	1.424	3	126.4980	2.180	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|C<4>}	H(N[5a]C[5a]2)	125.1330	0.000	1	126.4980	2.180	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS){2|C<4>}	H(N[5a]C[5a]2)	124.2140	0.000	1	124.2140	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){2|C<4>}	H(N[5a]C[5a]2)	125.2030	0.097	4	125.2030	0.009	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	121.5350	0.000	1	121.5350	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8773	0.712	11	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	H(N[5a]C[5a]2)	125.0735	0.650	2	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1740	0.000	1	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8690	0.292	3	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	H(N[5a]C[5a]2)	125.1010	0.871	2	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.3206	0.307	5	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	H(N[5a]C[5a]2)	124.8334	1.361	9	124.9662	0.707	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.0090	0.011	2	125.0090	0.000	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(CC[5]Pd)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(CC[5]Pd){1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	125.8070	0.000	1	125.8070	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	124.6047	0.130	4	124.6438	0.020	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.8000	0.000	1	124.6438	0.020	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.3710	0.747	2	124.3710	0.558	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6]){4|C<3>}	H(N[5a]C[5a]2)	125.2230	0.675	2	125.2230	0.455	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.2375	0.275	2	124.2375	0.076	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	108.2825	0.856	2	120.5987	60.908	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	H(N[5a]C[5a]2)	124.7042	2.055	6	120.5987	60.908	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|S<2>,3|C<3>}	H(N[5a]C[5a]2)	122.1285	2.002	2	122.1285	4.007	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.8218	0.029	4	124.8168	2.659	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	H(N[5a]C[5a]2)	124.8154	1.865	14	124.8168	2.659	18	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.5418	0.273	4	124.5418	0.075	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.4790	0.500	4	124.6187	0.261	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){4|C<3>}	H(N[5a]C[5a]2)	124.8980	0.567	2	124.6187	0.261	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|F<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|F<1>}	H(N[5a]C[5a]2)	124.2315	0.835	2	124.2315	0.697	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8880	0.000	1	124.8880	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.2720	0.007	2	125.2317	1.611	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.2115	1.638	4	125.2317	1.611	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.4215	0.009	2	123.2416	4.427	11	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	122.9794	2.260	9	123.2416	4.427	11	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.9273	2.670	3	123.9273	7.129	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.7230	0.154	3	125.5190	0.182	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.9070	0.000	1	125.5190	0.182	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){2|C<3>}	H(N[5a]C[5a]2)	124.4710	0.000	1	124.7030	2.157	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8190	2.058	2	124.7030	2.157	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){2|C<3>}	H(N[5a]C[5a]2)	124.1840	0.000	1	125.3023	4.037	20	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.3612	2.046	19	125.3023	4.037	20	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.5535	0.896	8	125.5535	0.804	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	H(N[5a]C[5a]2)	123.5955	0.515	2	126.0117	3.306	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	127.7870	2.181	4	126.0117	3.306	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.9277	1.603	27	126.0117	3.306	33	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.4840	0.000	1	125.4840	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6470	1.370	2	124.6470	1.878	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	H(N[5a]C[5a]2)	122.7930	0.000	1	122.1070	1.351	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	121.7640	1.413	2	122.1070	1.351	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8447	1.085	7	124.8447	1.178	7	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	121.2400	4.403	3	121.2400	19.383	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	H(N[5a]C[5a]2)	122.4813	5.648	3	124.7434	5.012	399	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.9955	0.121	2	124.7434	5.012	399	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8150	2.142	387	124.7434	5.012	399	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	121.6824	3.585	7	124.7434	5.012	399	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7026	0.212	5	124.7026	0.045	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|C<3>}	H(N[5a]C[5a]2)	125.1120	0.187	2	124.6427	3.752	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.4080	2.454	4	124.6427	3.752	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.1928	2.683	9	125.6768	5.877	38	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.5167	2.366	29	125.6768	5.877	38	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	121.7060	0.000	1	124.7431	1.185	31	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8444	0.947	30	124.7431	1.185	31	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.6575	0.872	2	123.6575	0.760	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1845	4.232	2	125.1845	17.910	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	H(N[5a]C[5a]2)	125.2300	0.000	1	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|F<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	H(N[5a]C[5a]2)	125.9535	2.125	2	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	121.6070	0.000	1	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	H(N[5a]C[5a]2)	123.7870	0.000	1	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	H(N[5a]C[5a]2)	123.2175	0.011	2	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.6170	1.219	3	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8867	0.141	3	124.6521	2.362	13	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.4900	0.000	1	127.4900	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	122.1060	0.000	1	122.1060	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	127.8450	0.000	1	127.8450	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	124.8285	2.031	8	124.8285	4.124	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|Cl<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	H(N[5a]C[5a]2)	125.8020	0.000	1	125.8020	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	H(N[5a]C[5a]2)	124.4870	0.000	1	124.4870	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	H(N[5a]C[5a]2)	125.8270	0.000	1	125.3790	0.157	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	125.1550	0.110	2	125.3790	0.157	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	H(N[5a]C[5a]2)	126.4845	1.282	2	126.4845	1.643	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	118.5720	0.856	2	118.5720	0.732	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	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[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	119.6100	7.529	2	118.9387	29.697	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	117.5960	0.000	1	118.9387	29.697	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	121.8185	3.202	2	122.7917	7.969	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.7380	0.000	1	122.7917	7.969	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.2205	0.245	4	124.2205	0.060	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.8580	0.000	1	123.8580	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	123.9550	0.000	1	123.9550	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	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[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	112.6340	0.000	1	112.6340	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	116.9100	0.000	1	116.9100	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	118.7815	3.258	2	118.7815	10.612	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1178	0.329	4	124.9174	0.146	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.9565	0.351	2	124.9174	0.146	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.5770	0.000	1	124.9174	0.146	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.3780	0.000	1	124.9174	0.146	8	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	128.8020	0.000	1	128.8020	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.0170	0.000	1	125.0170	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.9270	0.331	4	124.9270	0.109	4	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	127.1570	0.000	1	127.1570	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.4105	0.200	2	125.4105	0.040	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	122.2250	0.000	1	124.4843	1.415	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9362	0.487	5	124.4843	1.415	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.9580	0.000	1	124.9580	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	126.2567	2.195	3	124.8334	7.122	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	122.6985	1.913	2	124.8334	7.122	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	122.2184	2.868	7	122.2184	8.228	7	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.1130	0.000	1	125.1130	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.2315	1.312	4	124.6879	0.770	10	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.0000	0.160	2	124.6879	0.770	10	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9305	0.054	2	124.6879	0.770	10	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	H(N[5a]C[5a]2)	125.0460	0.580	2	124.6879	0.770	10	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.1010	0.000	1	124.8767	0.062	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.6080	0.000	1	124.8767	0.062	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){4|C<3>}	H(N[5a]C[5a]2)	124.9210	0.000	1	124.8767	0.062	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	123.3920	1.211	2	123.3920	1.465	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	119.3195	1.022	2	119.3195	1.044	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.5526	2.534	16	125.5526	6.424	16	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8470	0.168	2	124.8470	0.028	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.1986	3.397	5	124.2249	6.506	14	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.1283	1.008	9	124.2249	6.506	14	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.3527	1.615	6	124.3527	2.609	6	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	H(N[5a]C[5a]2)	124.5690	0.000	1	124.9980	0.379	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	H(N[5a]C[5a]2)	125.2125	0.694	2	124.9980	0.379	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a]2)	125.1630	0.109	2	125.1630	0.012	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Br<1>,1|Cl<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>}	H(N[5a]C[5a]2)	125.2330	0.000	1	125.2330	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	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)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|Cl<1>,3|C<3>}	H(N[5a]C[5a]2)	124.5190	2.290	3	124.5190	5.242	3	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	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)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	H(N[5a]C[5a]2)	123.1460	0.000	1	123.1460	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>,2|C<3>}	H(N[5a]C[5a]2)	125.2620	0.228	2	125.2620	0.052	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	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]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	124.8320	0.699	2	124.8320	0.488	2	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	H(N[5a]C[5a]2)	125.7243	0.181	3	125.8366	0.041	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	H(N[5a]C[5a]2)	126.0050	0.068	2	125.8366	0.041	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	H(N[5a]C[5a]2)	126.8640	0.000	1	126.8640	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	H(N[5a]C[5a]2)	125.9895	0.086	2	125.4896	3.476	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	H(N[5a]C[5a]2)	125.1563	2.556	3	125.4896	3.476	5	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	H(N[5a]C[5a]2)	124.0800	0.000	1	124.0800	0.000	1	124.6590	5.347	1299	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	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>}	H(N[5a]C[5a]2)	125.9700	0.000	1	125.9700	0.000	1	121.8777	12.617	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])2(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	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>}	H(N[5a]C[5a]2)	119.8315	0.336	2	119.8315	0.113	2	121.8777	12.617	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a]2)	119.9710	0.000	1	119.9710	0.000	1	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	126.0390	0.327	2	126.0390	0.107	2	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	H(N[5a]C[5a]2)	128.0950	0.000	1	125.7175	2.515	4	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|O<1>,2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.9250	0.061	3	125.7175	2.515	4	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(C[6]C[6]2){2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	125.8940	0.100	2	125.8940	0.010	2	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C[6])(H){5|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2){2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	124.9900	3.183	3	124.9900	10.129	3	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H){5|C<3>}	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(C[6]C[6]2){2|H<1>,5|C<3>}	H(N[5a]C[5a]2)	123.1190	0.000	1	123.1190	0.000	1	124.9843	5.213	13	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NCC){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.6237	1.099	3	124.6237	1.207	3	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(NCS){2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	123.4060	0.000	1	123.4060	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[6a]S){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.7980	0.000	1	124.7980	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NHH){2|C<2>,2|C<3>}	H(N[5a]C[5a]2)	125.1820	0.000	1	125.1820	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NOO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	126.1885	0.308	2	126.1885	0.095	2	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NCS){4|C<3>}	H(N[5a]C[5a]2)	124.8840	0.000	1	124.8840	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]N)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO){1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	125.6690	0.000	1	125.6690	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(NCH){1|H<1>,2|N<2>}	H(N[5a]C[5a]2)	126.7970	0.000	1	126.7970	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(NOO){1|H<1>}	H(N[5a]C[5a]2)	126.3735	1.119	2	126.3735	1.253	2	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|O<2>}	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(NOO){1|H<1>}	H(N[5a]C[5a]2)	128.2690	0.000	1	128.2690	0.000	1	125.5714	1.785	14	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.4370	0.000	1	124.8910	0.412	2	126.9893	13.415	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.3450	0.000	1	124.8910	0.412	2	126.9893	13.415	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<3>,2|C<3>}	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>}	H(N[5a]C[5a]2)	131.1860	0.000	1	131.1860	0.000	1	126.9893	13.415	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){2|C<3>,2|C<4>,2|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.9500	0.000	1	124.9500	0.000	1	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	124.8300	0.259	4	124.8244	0.033	8	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]2)(H){2|C<3>,2|C<4>,2|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	124.8187	0.101	4	124.8244	0.033	8	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5a,6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6]C[5a,6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	125.1280	0.000	1	125.1280	0.000	1	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[6]C[6,6a]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>}	H(N[5a]C[5a]2)	124.7647	0.260	3	124.7647	0.067	3	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|C<4>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	127.9820	0.000	1	124.9326	4.580	5	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Fe<4>,1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	121.9590	0.000	1	124.9326	4.580	5	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|Pd<4>,1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	124.8500	0.000	1	124.9326	4.580	5	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.2300	0.000	1	124.9326	4.580	5	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|O<1>,3|C<3>}	H(N[5a]C[5a]2)	124.6420	0.000	1	124.9326	4.580	5	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<2>,1|C<3>,1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.5955	0.061	4	125.3537	0.121	8	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	125.4070	0.062	2	125.3537	0.121	8	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	124.8170	0.116	2	125.3537	0.121	8	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a]2)	124.7737	0.339	11	124.7737	0.115	11	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>,2|N<3>}	H(N[5a]C[5a]2)	125.1620	0.000	1	125.1620	0.000	1	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a]2)	125.2589	0.261	20	125.2589	0.068	20	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|F<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|F<1>,2|H<1>}	H(N[5a]C[5a]2)	124.8087	0.167	7	124.8087	0.028	7	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	H(N[5a]C[5a]2)	123.1430	2.632	4	124.7894	2.576	15	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.3881	0.224	11	124.7894	2.576	15	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]O)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,3|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]O)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|O<2>,2|H<1>}	H(N[5a]C[5a]2)	125.0690	0.062	2	125.0690	0.004	2	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]I)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|I<1>}	H(N[5a]C[5a]2)	125.4839	0.412	9	125.4839	0.170	9	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(N[5a]C[5a]2)	126.1610	0.274	2	126.1610	0.075	2	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])2(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])2(H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.9905	0.035	2	124.9905	0.001	2	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.4430	0.000	1	124.4430	0.000	1	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|C<4>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]C)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	124.7791	0.159	15	124.7791	0.025	15	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|F<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]F)(N[5a]C[5a]H){1|B<4>,1|F<1>,1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	124.3553	0.147	3	124.3553	0.022	3	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|H<1>,1|S<2>,2|C<3>}	H(N[5a]C[5a]2)	124.7165	0.158	6	125.0237	0.078	22	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|H<1>,3|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.1389	0.220	16	125.0237	0.078	22	125.0024	0.541	136	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.4103	0.285	6	124.4103	0.081	6	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[5,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]C[5,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a]2)	122.4535	1.774	4	122.4535	3.148	4	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	124.2551	0.942	8	125.2540	4.288	25	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	124.9633	2.863	3	125.2540	4.288	25	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	126.1755	2.122	12	125.2540	4.288	25	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a]2)	124.1570	3.157	2	125.2540	4.288	25	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a]2)	124.3888	2.949	5	124.3888	8.695	5	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C[6])(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.5100	0.000	1	124.5100	0.000	1	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	124.3520	0.000	1	124.3520	0.000	1	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.9400	0.000	1	124.9400	0.000	1	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	123.5860	2.906	8	124.5925	4.779	17	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(N[5a]C[5a]2)	125.4871	0.506	9	124.5925	4.779	17	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){2|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]C[6])(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a]2)	129.2630	0.000	1	129.2630	0.000	1	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]B[6a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|B<3>,2|H<1>,3|C<3>}	C[5a](C[6a]B[6a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.2520	0.191	2	124.2520	0.036	2	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){6|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])(N[5a]C[5a]H){1|H<1>,7|C<3>}	H(N[5a]C[5a]2)	126.0100	0.000	1	126.0100	0.000	1	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){2|C<3>,2|C<4>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.3666	0.799	8	124.3666	0.638	8	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(N[5a]C[5a]2)	124.6737	0.072	3	124.4868	0.435	15	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.0415	1.139	4	124.4868	0.435	15	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.6394	0.397	8	124.4868	0.435	15	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])2(H){2|C<3>,2|N<2>,2|S<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]S)(N[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(N[5a]C[5a]2)	123.7740	0.203	4	123.7740	0.041	4	124.6434	3.240	91	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,5|C<3>}	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>}	H(N[5a]C[5a]2)	124.3240	4.452	2	124.3240	19.820	2	124.8427	10.717	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	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)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	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>}	H(N[5a]C[5a]2)	125.8800	0.000	1	125.8800	0.000	1	124.8427	10.717	3	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|H<1>}	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH){2|H<1>}	H(N[5a]C[5a]2)	113.9620	0.000	1	113.9620	0.000	1	120.9110	96.577	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.8600	0.000	1	127.8600	0.000	1	120.9110	96.577	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	126.5110	0.000	1	126.5110	0.000	1	129.3905	5.054	4	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<1>,2|C<3>,3|H<1>}	H(N[5a]C[5a]N[5a])	130.3503	1.433	3	130.3503	2.053	3	129.3905	5.054	4	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	126.5760	0.000	1	126.5760	0.000	1	126.5760	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	N[5a]-3:	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<2>,1|O<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(NC[6a]H){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	127.5000	0.205	2	127.5000	0.042	2	127.5000	0.042	2	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(N[6]C[6]2)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(H){1|C<2>,1|O<1>,2|C<4>}	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>}	H(N[5a]C[5a]N[5a])	125.9550	0.000	1	125.9550	0.000	1	125.9550	0.000	1	124.8880	4.502	2712	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	H(N[5a]C[5a,5a]C[5a])	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>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	H(N[5a]C[5a,5a]C[5a])	127.3340	0.000	1	127.3340	0.000	1	127.3340	0.000	1	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a,6]C[5a])	125.0440	0.000	1	125.0240	0.001	2	125.0356	0.014	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){2|C<3>}	H(N[5a]C[5a,6]C[5a])	125.0040	0.000	1	125.0240	0.001	2	125.0356	0.014	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH){4|C<3>}	H(N[5a]C[5a,6]C[5a])	125.1550	0.000	1	125.1550	0.000	1	125.0356	0.014	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH){2|C<4>}	H(N[5a]C[5a,6]C[5a])	125.1250	0.000	1	125.1250	0.000	1	125.0356	0.014	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6]C[5a])	124.8500	0.000	1	124.8500	0.000	1	125.0356	0.014	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(SC[6a]OO){2|C<3>}	H(N[5a]C[5a,6]C[5a])	125.6510	0.000	1	125.6510	0.000	1	125.6510	0.000	1	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]C[5a,6]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.0380	2.642	3	125.0380	6.982	3	125.0380	6.982	3	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.6253	1.136	3	127.6253	1.290	3	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8370	0.000	1	124.8370	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0333	0.503	3	125.1972	0.832	6	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8120	1.508	2	125.1972	0.832	6	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.4590	0.000	1	125.1972	0.832	6	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.3836	3.057	5	124.5945	7.743	6	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6490	0.000	1	124.5945	7.743	6	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6910	0.000	1	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.4850	1.161	2	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|F<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6630	0.000	1	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2071	0.604	12	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7880	0.000	1	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|Cl<1>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6690	0.000	1	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7695	0.218	2	125.2402	0.356	20	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.8850	0.000	1	123.8850	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4070	0.000	1	125.4070	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.7920	0.000	1	125.4040	0.531	3	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7100	0.707	2	125.4040	0.531	3	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5540	0.000	1	125.5540	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5024	1.820	8	125.5024	3.314	8	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0960	0.000	1	125.0960	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6186	1.080	5	125.6186	1.167	5	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.0315	1.353	2	124.0315	1.830	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9050	0.958	6	124.9050	0.918	6	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2940	0.000	1	125.2940	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9630	0.000	1	125.9630	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.8597	0.554	3	125.8597	0.307	3	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.2054	1.975	21	124.4993	3.221	33	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9412	1.959	4	124.4993	3.221	33	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.5499	0.696	8	124.4993	3.221	33	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5245	0.087	2	125.5245	0.008	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	124.8650	0.000	1	124.8650	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1555	0.045	2	125.1555	0.002	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|F<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5780	0.000	1	125.5780	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]2H){1|C<4>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.2920	0.000	1	128.2920	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3900	0.000	1	125.3900	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0360	0.000	1	123.2305	11.229	4	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	118.2060	0.000	1	123.2305	11.229	4	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8400	0.010	2	123.2305	11.229	4	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H){1|N<3>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0585	2.384	2	125.0760	0.978	7	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0830	0.214	5	125.0760	0.978	7	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.9260	0.091	2	124.9260	0.008	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1370	0.000	1	126.1370	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC[6a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC[6a]HH){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8780	0.000	1	124.8780	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CH3){1|H<1>,2|C<3>,2|C<4>}	H(N[5a]C[5a,6a]C[5a])	121.3820	0.000	1	121.3820	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2075	0.063	2	125.2075	0.004	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2470	0.000	1	125.2470	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CC[6a]2H){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	129.5895	6.396	2	129.5895	40.906	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){1|N<2>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6820	0.000	1	124.7092	0.038	4	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.4760	0.000	1	124.7092	0.038	4	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8395	0.161	2	124.7092	0.038	4	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO){4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2120	0.219	2	125.2120	0.048	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2240	0.000	1	125.2240	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0695	0.196	2	125.0695	0.038	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1990	0.000	1	126.1990	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.6960	0.000	1	126.6960	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.1140	0.000	1	125.1140	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2610	0.000	1	125.3495	0.016	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4380	0.000	1	125.3495	0.016	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.1120	0.000	1	126.1120	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.4740	0.000	1	123.4740	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.0930	0.197	2	125.0930	0.039	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8090	0.000	1	124.8090	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	128.8440	0.000	1	128.8440	0.000	1	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.0315	0.059	2	125.0315	0.003	2	125.1123	2.746	153	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[3]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[3]C[3]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[3])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[3]C[3]2H){2|C<3>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.8710	0.000	1	124.8710	0.000	1	124.8710	0.000	1	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C){1|H<1>,1|N<2>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.6680	0.000	1	125.0475	0.288	2	124.8950	0.681	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]C){1|H<1>,1|O<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4270	0.000	1	125.0475	0.288	2	124.8950	0.681	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]H){1|C<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6350	0.000	1	125.6350	0.000	1	124.8950	0.681	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]2C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(C[5]C[5]2C){1|N<4>,1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.3725	1.138	2	124.3725	1.294	2	124.8950	0.681	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2C)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,2|C<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2C){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.6510	0.000	1	127.6510	0.000	1	125.5396	2.106	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H){1|C<4>,1|N<4>,1|O<2>,2|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0950	0.000	1	124.3550	1.095	2	125.5396	2.106	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]2H){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	123.6150	0.000	1	124.3550	1.095	2	125.5396	2.106	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]H){1|C<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6685	0.170	2	125.6685	0.029	2	125.5396	2.106	5	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.0683	3.276	3	126.0683	10.733	3	126.0683	10.733	3	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2Cu)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2Cu){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4273	0.155	3	125.4273	0.024	3	125.3716	0.044	8	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Ir)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Ir){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2640	0.000	1	125.2640	0.000	1	125.3716	0.044	8	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2O)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2O){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3870	0.000	1	125.3870	0.000	1	125.3716	0.044	8	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Rh)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[6a]2Rh){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2285	0.392	2	125.2285	0.154	2	125.3716	0.044	8	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]P)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3){1|C<3>,1|N<2>}	H(N[5a]C[5a,6a]C[5a])	125.5830	0.000	1	125.5830	0.000	1	125.3716	0.044	8	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCOO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.4705	0.090	2	125.4705	0.008	2	125.6943	0.069	4	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(SC[6a]OO){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.9180	0.000	2	125.9180	0.000	2	125.6943	0.069	4	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5,5a]C)2(H)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C)2(H){2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>,1|S<2>}	H(N[5a]C[5a]2)	124.1460	0.214	8	124.1460	0.046	8	124.2310	0.069	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(H)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CF3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5a]C[6a])(C[5a]C[5,5a]C)(H){4|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CF3){1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a]2)	124.5710	0.099	2	124.5710	0.010	2	124.2310	0.069	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,5a]C)2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[5a]2H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[5a]2H){1|N<3>,3|C<3>}	H(N[5a]C[5a]2)	123.4320	0.000	2	123.4320	0.000	2	123.4320	0.000	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]C)2(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a]2)	124.9000	0.000	1	124.9000	0.000	1	124.9000	0.000	1	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6]H)(C[5a]C[5a,6]S)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,2|C<4>}	H(N[5a]C[5a]2)	124.5270	0.000	1	124.5270	0.000	1	124.5270	0.000	1	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5a]2H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	136.1860	0.000	1	136.1860	0.000	1	130.4805	65.105	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH){1|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.7750	0.000	1	124.7750	0.000	1	130.4805	65.105	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.6366	0.264	7	124.6366	0.069	7	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.6455	0.105	2	124.6455	0.011	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	127.2570	0.000	1	127.2570	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9250	0.695	4	125.2972	0.626	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.0415	0.148	2	125.2972	0.626	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	127.4950	0.000	1	125.5900	2.727	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6375	0.101	2	125.5900	2.727	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5a]2C){2|Br<1>}	H(N[5a]C[5a]2)	124.9590	0.628	6	124.9590	0.394	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|Br<1>,1|I<1>}	H(N[5a]C[5a]2)	124.3075	0.815	2	124.3075	0.665	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]F)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|F<1>,1|H<1>}	H(N[5a]C[5a]2)	124.5505	0.384	2	124.5505	0.147	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6260	0.000	1	124.6260	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|H<1>}	H(N[5a]C[5a]2)	113.0390	0.000	1	113.0390	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	H(N[5a]C[5a]2)	124.4935	1.235	2	124.4935	1.526	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO){2|H<1>}	H(N[5a]C[5a]2)	125.1040	0.062	2	125.1040	0.004	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	H(N[5a]C[5a]2)	125.7794	0.891	5	125.7794	0.794	5	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH){2|H<1>}	H(N[5a]C[5a]2)	125.0720	0.000	1	125.0720	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	H(N[5a]C[5a]2)	124.9800	0.030	2	124.9800	0.001	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){2|H<1>}	H(N[5a]C[5a]2)	125.1189	0.160	16	125.1189	0.026	16	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H){2|H<1>}	H(N[5a]C[5a]2)	125.2525	0.264	4	125.2525	0.070	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.0450	0.000	2	126.1063	0.554	10	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	H(N[5a]C[5a]2)	126.3716	0.556	8	126.1063	0.554	10	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.0040	0.000	1	125.2142	0.290	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){2|H<1>}	H(N[5a]C[5a]2)	124.9510	0.139	3	125.2142	0.290	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	H(N[5a]C[5a]2)	125.1393	0.369	4	125.1393	0.136	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS){2|H<1>}	H(N[5a]C[5a]2)	125.2045	0.022	2	125.2045	0.000	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	H(N[5a]C[5a]2)	125.8860	0.739	5	125.8860	0.545	5	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){2|H<1>}	H(N[5a]C[5a]2)	125.4230	0.000	2	125.4230	0.000	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH){2|H<1>}	H(N[5a]C[5a]2)	125.4810	0.560	2	125.4810	0.314	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6640	0.000	1	124.6640	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|N<3>}	H(N[5a]C[5a]2)	125.5415	1.026	2	125.5415	1.053	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<2>,1|N<3>,2|C<3>}	H(N[5a]C[5a]2)	124.3607	0.507	3	124.3607	0.257	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|H<1>,1|N<2>}	H(N[5a]C[5a]2)	125.3141	0.224	19	125.3141	0.050	19	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	125.0709	0.115	10	125.0709	0.013	10	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<4>,1|P<4>}	H(N[5a]C[5a]2)	124.2210	0.000	1	124.2210	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH){1|C<4>,2|C<3>}	H(N[5a]C[5a]2)	126.3723	1.230	3	126.3723	1.513	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	H(N[5a]C[5a]2)	125.2497	3.349	3	125.2497	11.215	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3){1|C<4>}	H(N[5a]C[5a]2)	122.5410	0.000	1	122.5410	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(N[5a]C[5a]2)	126.1990	0.000	1	126.1990	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3){1|H<1>}	H(N[5a]C[5a]2)	125.7300	0.000	1	125.7300	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	H(N[5a]C[5a]2)	129.9457	3.714	3	128.2268	9.704	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	H(N[5a]C[5a]2)	126.5080	1.265	3	128.2268	9.704	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	H(N[5a]C[5a]2)	125.3813	1.411	3	125.3813	1.990	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H){1|H<1>}	H(N[5a]C[5a]2)	128.6550	0.000	1	128.6550	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3){1|H<1>}	H(N[5a]C[5a]2)	126.0820	0.000	1	126.0820	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	H(N[5a]C[5a]2)	125.5387	0.563	3	125.5387	0.317	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH){1|P<4>}	H(N[5a]C[5a]2)	125.9130	0.000	1	125.9130	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC3){2|C<4>}	H(N[5a]C[5a]2)	124.2530	1.550	2	124.2530	2.402	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8000	0.413	3	124.7762	0.247	12	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<3>}	H(N[5a]C[5a]2)	124.5932	0.180	4	124.7762	0.247	12	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.9620	0.000	1	124.7762	0.247	12	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.3520	0.000	1	124.7762	0.247	12	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<4>}	H(N[5a]C[5a]2)	124.4090	0.042	3	124.7762	0.247	12	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8025	0.103	2	124.8025	0.011	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	126.0350	0.000	1	126.0350	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.2170	0.052	2	125.2170	0.003	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	123.4757	1.567	7	124.4750	2.362	14	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.6236	0.635	5	124.4750	2.362	14	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){2|C<4>}	H(N[5a]C[5a]2)	125.1010	0.064	2	124.4750	2.362	14	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.0805	0.846	2	124.0805	0.716	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.1770	0.972	9	124.8685	4.125	37	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.3670	0.000	1	124.8685	4.125	37	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	H(N[5a]C[5a]2)	124.8768	0.400	10	124.8685	4.125	37	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.3181	2.845	17	124.8685	4.125	37	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	124.1670	0.368	2	124.1670	0.135	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[5]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[5]HH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	127.8850	0.000	1	127.8850	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.6220	0.000	1	125.6130	0.000	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){4|C<3>}	H(N[5a]C[5a]2)	125.6040	0.000	1	125.6130	0.000	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	125.1525	1.586	11	125.1525	2.515	11	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	123.8130	0.000	1	124.6310	0.137	7	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.6150	0.000	1	124.6310	0.137	7	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){4|C<3>}	H(N[5a]C[5a]2)	124.7978	0.053	5	124.6310	0.137	7	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|F<1>,1|H<1>}	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.6945	2.500	2	123.6945	6.248	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<3>}	H(N[5a]C[5a]2)	125.0710	0.000	1	123.7300	1.363	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<4>}	H(N[5a]C[5a]2)	123.0595	0.172	2	123.7300	1.363	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	128.0535	1.919	4	124.8199	11.166	19	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	122.9650	0.000	1	124.8199	11.166	19	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.0285	3.233	14	124.8199	11.166	19	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	122.7540	0.000	1	122.7540	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	128.4330	3.055	3	124.6771	3.279	44	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.4022	1.386	41	124.6771	3.279	44	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.7850	0.000	1	124.7850	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	121.8900	0.000	1	124.7124	2.853	456	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.5532	2.456	37	124.7124	2.853	456	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.7332	1.603	418	124.7124	2.853	456	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8425	0.411	2	124.8425	0.169	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.8695	1.646	4	125.8695	2.709	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.8510	0.000	1	123.8783	0.456	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.8920	0.955	2	123.8783	0.456	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.1070	1.273	11	125.0698	1.360	13	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.8650	0.146	2	125.0698	1.360	13	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.3271	2.545	10	124.0954	5.069	39	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.0154	2.184	29	124.0954	5.069	39	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8095	0.155	2	124.8095	0.024	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.2820	2.403	13	124.2820	5.776	13	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.4935	3.023	10	125.4935	9.137	10	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.5750	0.000	1	125.5750	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.6100	0.000	1	125.6100	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	126.3905	0.282	2	126.3905	0.080	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.6080	0.000	1	124.0983	0.182	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.3435	0.060	2	124.0983	0.182	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[4])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.2260	0.000	1	125.2260	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){2|C<3>}	H(N[5a]C[5a]2)	124.8980	0.000	1	124.8980	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	123.0195	1.422	2	123.0195	2.022	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6200	0.218	2	124.6200	0.047	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	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[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	127.0040	0.000	1	125.8163	1.062	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.2225	0.095	2	125.8163	1.062	3	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CF3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	121.3420	0.000	1	121.3420	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(N[5a]C[5a]2)	124.8025	0.101	2	124.8025	0.010	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	126.6650	0.000	1	126.6650	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.6049	0.256	7	124.6326	0.062	8	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8270	0.000	1	124.6326	0.062	8	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.1850	0.000	1	124.9733	0.089	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.7740	0.000	1	124.9733	0.089	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9703	0.348	4	124.9733	0.089	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.5405	0.165	2	123.5405	0.027	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.5405	2.952	2	125.5405	8.715	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CF3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.7790	0.000	1	124.7790	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.2390	0.000	1	122.4900	5.069	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	120.3720	0.000	1	122.4900	5.069	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|S<2>}	H(N[5a]C[5a]2)	120.7260	0.000	1	122.4900	5.069	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	H(N[5a]C[5a]2)	124.6230	0.000	1	122.4900	5.069	4	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	124.8930	0.797	6	124.8930	0.636	6	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.4370	0.000	1	124.4370	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.0295	0.090	2	125.0295	0.008	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CF3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(N[5a]C[5a]2)	125.3390	0.034	2	125.3390	0.001	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){2|C<3>}	H(N[5a]C[5a]2)	121.4430	0.000	1	121.4430	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.1260	0.139	2	125.1260	0.019	2	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH){3|C<3>}	H(N[5a]C[5a]2)	125.7960	0.000	1	125.7960	0.000	1	124.7989	3.065	917	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2C)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2C){1|C<4>,1|H<1>,1|P<4>,3|C<3>}	H(N[5a]C[5a]2)	124.6060	0.000	1	124.6060	0.000	1	124.6060	0.000	1	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2H){1|W<7>,2|C<4>,5|H<1>}	H(N[5a]C[5a]2)	120.5790	0.000	1	120.5790	0.000	1	123.0265	11.981	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]N[6]2H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]N[6]2H){2|H<1>,4|C<4>}	H(N[5a]C[5a]2)	125.4740	0.000	1	125.4740	0.000	1	123.0265	11.981	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(PC[6a]2O)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(PC[6a]2O){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	126.0200	0.000	1	126.0200	0.000	1	125.1108	0.649	6	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3){2|H<1>}	H(N[5a]C[5a]2)	125.7230	0.000	1	125.7230	0.000	1	125.1108	0.649	6	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	N[5a]-3:	N[5a](C[5a]C[5a]P)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]P)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	H(N[5a]C[5a]2)	124.7305	0.698	4	124.7305	0.488	4	125.1108	0.649	6	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(SC[6a]OO){2|C<3>}	H(N[5a]C[5a]2)	127.5610	0.000	1	127.5610	0.000	1	127.4740	0.015	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	N[5a]-3:	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	127.3870	0.000	1	127.3870	0.000	1	127.4740	0.015	2	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	133.5220	0.000	1	133.5220	0.000	1	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	128.2380	0.000	1	128.2380	0.000	1	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|O<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	128.9550	0.000	1	128.9550	0.000	1	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CC3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|O<1>}	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CC3){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	131.5780	0.000	1	131.5780	0.000	1	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	129.5135	1.938	2	129.5135	3.757	2	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(N[5a]C[5a]N[5a])	130.0080	0.000	1	127.8365	9.431	2	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	125.6650	0.000	1	127.8365	9.431	2	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|O<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	127.7160	0.972	2	127.7160	0.944	2	129.2425	5.306	10	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	126.1895	0.040	2	126.1895	0.002	2	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|N<2>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	128.0440	0.000	1	126.2265	1.868	4	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	126.0230	0.477	2	126.2265	1.868	4	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|O<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	124.8160	0.000	1	126.2265	1.868	4	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	127.2114	2.703	7	125.8865	4.999	16	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	124.8560	1.078	9	125.8865	4.999	16	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	124.1160	0.000	1	124.1160	0.000	1	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	126.8075	0.040	2	126.8075	0.002	2	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	125.6607	0.613	3	125.6607	0.376	3	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|Zn<4>,1|C<3>}	H(N[5a]C[5a]N[5a])	132.2130	0.000	1	132.2130	0.000	1	126.1516	4.463	29	124.9349	3.316	1172	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[3]-4:N[5a]-2:	N[5a]-3:	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](N[5a]C[5a]H)(C[3]C[3]2H)(N[5a]N[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){1|C<3>,4|H<1>}	H(N[5a]C[5a]2)	127.6780	0.000	1	127.6780	0.000	1	127.6780	0.000	1	126.9408	0.563	4	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[6]-4:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](N[5a]C[5a]H)(C[6]C[6]2H)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(N[5a]C[5a]2)	126.2180	0.000	1	126.2180	0.000	1	126.6950	0.483	3	126.9408	0.563	4	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[6]-4:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]H)(C[6]N[6]2H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](N[5a]C[5a]H)(C[6]N[6]2H)(N[5a]C[5a]){2|N<3>,4|H<1>}	H(N[5a]C[5a]2)	126.9335	0.790	2	126.9335	0.624	2	126.6950	0.483	3	126.9408	0.563	4	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5]C[5a]C[5]2)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,6|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5]C[5a]C[5]2)(N[5a]C[5a,6a]H){2|O<1>,8|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.5853	0.160	4	125.5853	0.026	4	125.6106	0.022	5	130.5313	70.818	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]C[6a])(C[5]C[6a]C[5]N[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,5|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5]C[6a]C[5]N[5])(N[5a]C[5a,6a]H){1|H<1>,1|O<1>,8|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.7120	0.000	1	125.7120	0.000	1	125.6106	0.022	5	130.5313	70.818	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]C[6a])(CC[6a]C[5]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(CC[6a]C[5]H)(N[5a]C[5a]H){4|C<3>}	H(N[5a]C[5a]2)	142.8330	1.042	2	142.8330	1.086	2	142.8330	1.086	2	130.5313	70.818	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,5,6]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5,6]N[5a])(H)	C[5a](C[5,5,6]C[5,5,6]C[5,6]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,5,6]N[5a])(H){1|O<1>,2|N<3>,3|C<4>}	C[5a](C[5,5,6]C[5,5,6]C[5,6]2)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){1|C<3>,1|N<3>,4|C<4>,5|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.9270	0.000	1	126.9270	0.000	1	126.9270	0.000	1	126.6567	0.340	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5,6a]N[5]H)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]N[5]H)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){6|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.0540	0.000	1	127.0540	0.000	1	127.3715	0.202	2	126.6567	0.340	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]N[5,6]C[5]C)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a])	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5]N[5,6]C[5]C)(N[5a]C[5a,6a]H)(N[5a]C[5a,6a]){2|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]C[5a])	127.6890	0.000	1	127.6890	0.000	1	127.3715	0.202	2	126.6567	0.340	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:N[5a]-2:	N[5a]-3:	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a]H)(N[5a]C[5a])	H(N[5a]C[5a]2)	N[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]N[5]O[5]H)(N[5a]C[5a]H)(N[5a]C[5a]){2|H<1>,3|C<4>}	H(N[5a]C[5a]2)	126.2318	0.083	4	126.2318	0.007	4	126.2318	0.007	4	126.6567	0.340	7	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]C[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]C[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.1400	0.000	1	125.1400	0.000	1	126.6460	4.536	2	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,6]C[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5,6]C[5a])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	128.1520	0.000	1	128.1520	0.000	1	126.6460	4.536	2	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5]C[3x5]C[5,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|H<1>,3|C<3>,4|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.3985	0.060	2	125.3985	0.004	2	125.8187	1.416	7	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.6410	0.000	1	125.5190	0.030	2	125.8187	1.416	7	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[5]C[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3970	0.000	1	125.5190	0.030	2	125.8187	1.416	7	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,5|C<3>}	C[5a](C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,1|O<1>,6|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.2950	0.000	1	125.2950	0.000	1	125.8187	1.416	7	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]N[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[5])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5]N[5,5a]C[5]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	126.8005	2.394	2	126.8005	5.729	2	125.8187	1.416	7	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	117.3430	0.000	1	124.7016	7.200	10	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	124.6990	0.000	1	124.7016	7.200	10	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.9555	0.870	2	124.7016	7.200	10	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.5705	0.141	2	124.7016	7.200	10	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<4>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	126.8890	0.000	1	124.7016	7.200	10	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){3|C<3>,4|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.0110	0.273	3	124.7016	7.200	10	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2040	0.262	4	124.9235	0.958	6	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<4>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	123.0130	0.000	1	124.9235	0.958	6	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.7120	0.000	1	124.9235	0.958	6	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]C[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.4350	0.000	1	125.4350	0.000	1	124.8231	4.386	17	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	127.0753	2.073	6	127.0753	4.298	6	126.6458	3.703	8	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,2|C<3>,5|C<4>}	H(N[5a]C[5a,6a]C[5a])	125.4060	0.000	1	125.4060	0.000	1	126.6458	3.703	8	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	H(N[5a]C[5a,6a]C[5a])	125.3080	0.000	1	125.3080	0.000	1	126.6458	3.703	8	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(N[5a]C[5a]2)	126.7150	0.787	4	126.7150	0.620	4	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(N[5a]C[5a]2)	125.3856	0.951	17	125.3856	0.904	17	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(N[5a]C[5a]2)	124.8898	1.175	30	124.8898	1.380	30	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(N[5a]C[5a]2)	125.4220	0.000	1	125.4220	0.000	1	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(N[5a]C[5a]2)	125.1895	0.018	2	125.1895	0.000	2	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.5710	1.256	4	127.6248	8.931	8	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	129.6785	2.831	4	127.6248	8.931	8	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9935	0.100	2	124.9935	0.010	2	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.9988	0.305	6	125.4925	1.385	10	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	126.2330	1.668	4	125.4925	1.385	10	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.5942	0.915	11	124.7849	0.756	134	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.7125	0.832	123	124.7849	0.756	134	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	H(N[5a]C[5a]2)	125.0810	0.165	2	125.0810	0.027	2	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	125.3466	0.241	8	124.3486	2.375	21	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	123.7345	1.689	13	124.3486	2.375	21	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	128.8300	2.971	2	126.1733	10.415	6	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.8450	2.713	4	126.1733	10.415	6	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	125.0800	0.000	1	125.0800	0.000	1	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	124.4805	0.173	2	124.4805	0.030	2	125.0023	1.791	240	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]C)(H)	C[5a](C[5,5]C[5,5]C[5]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5,5]C[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5,5]C[5,5]C[5]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|P<4>,2|C<3>,3|C<4>,3|H<1>}	H(N[5a]C[5a]2)	124.7301	0.359	7	124.7301	0.129	7	124.7301	0.129	7	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,6a]2C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]2C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,6|C<3>}	H(N[5a]C[5a]2)	124.9562	0.299	4	124.9562	0.089	4	124.9866	0.161	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	124.0020	0.000	1	124.0020	0.000	1	124.9866	0.161	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|H<1>,4|C<3>}	H(N[5a]C[5a]2)	125.1400	0.315	2	125.1400	0.099	2	124.9866	0.161	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a]2)	125.2200	0.000	1	125.2200	0.000	1	124.9866	0.161	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<4>}	H(N[5a]C[5a]2)	125.2655	0.128	2	125.2655	0.016	2	124.9866	0.161	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]N)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]N)(H){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(N[5a]C[5a]2)	124.9950	0.000	1	124.9950	0.000	1	124.9866	0.161	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<4>,3|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,1|O<2>,2|H<1>,4|C<4>}	H(N[5a]C[5a]2)	124.8930	0.000	1	124.8930	0.000	1	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|C<4>,5|H<1>}	H(N[5a]C[5a]2)	126.6310	0.000	1	126.6310	0.000	1	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	124.9570	0.000	1	124.9570	0.000	1	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	H(N[5a]C[5a]2)	126.1020	0.004	2	126.1020	0.000	2	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	H(N[5a]C[5a]2)	124.5605	0.207	2	124.5605	0.043	2	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	H(N[5a]C[5a]2)	125.4050	0.000	1	125.4050	0.000	1	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	H(N[5a]C[5a]2)	125.8290	0.000	1	125.3247	0.217	3	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	H(N[5a]C[5a]2)	125.0725	0.231	2	125.3247	0.217	3	125.3805	0.485	11	125.0722	1.911	303	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	3:4:1:	3:3:3:	3:	C[5a]-3:B[5a]-4:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]CC)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]B[5a]H)	H(N[5a]B[5a]C[5a])	N[5a](C[5a]C[5a,6a]C[6a])(B[5a]N[5a,6a]CC)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]N[6a])(N[5a]B[5a]H){2|C<4>,2|H<1>,4|C<3>}	H(N[5a]B[5a]C[5a])	122.2130	0.102	2	122.2130	0.010	2	122.2130	0.010	2	122.2130	0.010	2	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP2_SP-NON_SP2	N[5a]	C[5a]	H	4:3:1:	3:3:3:	3:	B[5a]-4:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](B[5a]N[5a,6a]C[6a]2)(C[5a]C[5a,6a]C[6a])(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]B[5a]H)	H(N[5a]B[5a]C[5a])	N[5a](B[5a]N[5a,6a]C[6a]2)(C[5a]C[5a,6a]C[6a])(H){8|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[6a]C[6a]2)(N[5a]B[5a]H){3|H<1>,6|C<3>}	H(N[5a]B[5a]C[5a])	122.1627	0.467	3	122.1627	0.219	3	122.1627	0.219	3	122.1627	0.219	3	125.3738	6.128	8294	125.4819	5.721	12149
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]HH)	H(N[5a]C[5a,6]N[5a])	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	H(N[5a]C[5a,6]N[5a])	129.8210	0.000	1	129.8210	0.000	1	129.8210	0.000	1	129.8210	0.000	1	126.2440	13.562	3	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a]-3:N[6]-3:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ir)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H){1|Ir<6>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6]Ir){1|Br<1>,1|H<1>,2|N<2>}	H(N[5a]C[5a,6]C[5a])	126.4470	0.000	1	126.4470	0.000	1	126.4470	0.000	1	124.4555	7.932	2	126.2440	13.562	3	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6](C[5a,6]C[5a,6a]C[6])(C[6,6]N[6,6]N[6])(N[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	H(N[5a]C[5a,6a]C[5a,6])	122.4640	0.000	1	122.4640	0.000	1	122.4640	0.000	1	124.4555	7.932	2	126.2440	13.562	3	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N[6a]-2:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a])	H(N[5a]C[5a,6a]N[5a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a]H)(N[6a]C[6a]){1|H<1>,1|O<1>,3|C<3>}	H(N[5a]C[5a,6a]N[5a])	120.7665	2.795	2	120.7665	7.813	2	120.7665	7.813	2	120.7665	7.813	2	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6,6])(H){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(N[5a]C[5a,6a]C[5a,6])	125.2260	0.000	1	125.2260	0.000	1	125.2260	0.000	1	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	H(N[5a]C[5a,6a]2)	123.2130	0.000	1	123.2130	0.000	1	123.2130	0.000	1	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(N[5a]C[5a,6a]H){1|H<1>,1|O<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	122.9160	0.000	1	122.9160	0.000	1	122.9160	0.000	1	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[5])(N[5a]C[5a,6a]H){2|H<1>,5|C<3>}	H(N[5a]C[5a,6a]2)	121.7105	1.993	2	121.7105	3.973	2	121.7105	3.973	2	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.9630	0.000	1	123.9630	0.000	1	123.4613	1.076	6	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]C[5a,6a]2)(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.8740	0.000	1	123.8740	0.000	1	123.4613	1.076	6	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.2580	1.616	2	123.2580	2.613	2	123.4613	1.076	6	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[6a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N)	H(N[5a]C[5a,6a]2)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(H){2|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(C[6a]C[6a]N){2|H<1>,3|C<3>}	H(N[5a]C[5a,6a]2)	123.2075	1.460	2	123.2075	2.132	2	123.4613	1.076	6	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(N[5a]C[5a,6a]C[5a])	115.1570	0.000	1	115.1570	0.000	1	120.2280	51.430	2	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(N[5a]C[5a,6a]C[5a])	125.2990	0.000	1	125.2990	0.000	1	120.2280	51.430	2	122.7692	7.089	13	122.5022	7.131	15	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:N[5a]-2:N-3:	N[5a]-3:	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]N)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(NHN)	H(N[5a]C[5a]N[5a])	127.6000	0.000	1	127.6000	0.000	1	127.6000	0.000	1	127.6000	0.000	1	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]S[5a]H)(O)	H(N[5a]C[5a]S[5a])	N[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(N[5a]S[5a]H)(O){1|N<3>}	H(N[5a]C[5a]S[5a])	120.9050	0.000	1	120.9050	0.000	1	120.9050	0.000	1	120.9050	0.000	1	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]H)	H(N[5a]C[5a]O[5a])	N[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(N[5a]C[5a]O[5a])	122.0610	0.000	1	122.0610	0.000	1	122.0610	0.000	1	122.0610	0.000	1	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:Br-1:	N[5a]-3:	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(Br)	H(N[5a]C[5a,6]C[5a])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H){1|Ir<6>,2|C<3>}	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(Br){1|C<3>,1|N<3>}	H(N[5a]C[5a,6]C[5a])	124.2620	0.000	1	124.2620	0.000	1	124.2620	0.000	1	124.2620	0.000	1	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]HH)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]HH){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	124.8880	0.000	1	124.8880	0.000	1	124.8880	0.000	1	124.8880	0.000	1	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	H(N[5a]C[5a,6a]C[5a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(N[5a]C[5a,6a]C[5a])	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(N[5a]C[5a]N[5a])	125.0460	0.000	1	125.0460	0.000	1	118.7185	27.841	4	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>,1|S<4>}	H(N[5a]C[5a]N[5a])	116.6093	3.882	3	116.6093	15.070	3	118.7185	27.841	4	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	C[5a](N[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	125.2610	0.000	1	125.2610	0.000	1	125.2610	0.000	1	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5,5]C[5a])(C[5a]N[5a]O)(H){1|O<1>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	116.7530	0.000	1	116.7530	0.000	1	119.1921	13.775	11	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	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>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	124.0060	1.254	2	119.4360	14.578	10	119.1921	13.775	11	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:O-1:	N[5a]-3:	N[5a](N[5a]C[5a]C[6])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O)	H(N[5a]C[5a]N[5a])	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>}	C[5a](N[5a]C[5a]C)(N[5a]N[5a]H)(O){1|C<4>,1|O<1>}	H(N[5a]C[5a]N[5a])	118.2935	3.326	8	119.4360	14.578	10	119.1921	13.775	11	119.1239	17.961	17	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:N-2:	N[5a]-3:	N[5a](C[5a]C[5a,6a]N)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a,6a]N)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	H(N[5a]C[5a]2)	120.1080	3.362	2	120.1080	11.300	2	120.1080	11.300	2	120.1080	11.300	2	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	122.3496	3.102	7	122.3496	9.624	7	121.2515	11.848	21	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	120.7355	3.723	13	120.7355	13.863	13	121.2515	11.848	21	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	120.2720	0.000	1	120.2720	0.000	1	121.2515	11.848	21	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(N[5a]C[5a]2)	120.9653	2.256	7	120.9653	5.090	7	120.9653	5.090	7	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(N[5a]C[5a]2)	125.1950	0.000	1	125.1950	0.000	1	125.1950	0.000	1	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	122.1290	0.148	2	122.1290	0.022	2	121.0712	7.558	5	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(N[5a]C[5a]2)	120.2610	0.000	1	120.2610	0.000	1	121.0712	7.558	5	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	H(N[5a]C[5a]2)	120.4185	5.144	2	120.4185	26.463	2	121.0712	7.558	5	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	124.9290	0.000	1	124.9290	0.000	1	127.3725	11.941	2	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	N[5a]-3:	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	129.8160	0.000	1	129.8160	0.000	1	127.3725	11.941	2	121.6204	11.314	36	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	121.2170	0.000	1	121.2170	0.000	1	122.7820	4.898	2	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	H(N[5a]C[5a]2)	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(N[5a]C[5a]2)	124.3470	0.000	1	124.3470	0.000	1	122.7820	4.898	2	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	H(N[5a]C[5a]N[5a])	128.5810	0.000	1	128.5810	0.000	1	128.5810	0.000	1	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	N[5a]-3:	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(C[6]C[6]2H)	H(N[5a]C[5a]N[5a])	N[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H){1|H<1>,1|O<1>,3|C<4>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(C[6]C[6]2H){1|O<1>,2|C<4>,5|H<1>}	H(N[5a]C[5a]N[5a])	126.7580	0.000	1	126.7580	0.000	1	126.7580	0.000	1	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|N<3>,1|O<1>,2|C<3>}	H(N[5a]C[5a]N[5a])	123.8015	0.275	2	123.3657	0.608	3	124.3852	3.118	8	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|O<1>,3|C<3>}	H(N[5a]C[5a]N[5a])	122.4940	0.000	1	123.3657	0.608	3	124.3852	3.118	8	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	126.8985	0.394	2	126.8985	0.155	2	124.3852	3.118	8	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	123.2615	1.450	2	123.2615	2.103	2	124.3852	3.118	8	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90
813	727	951	0:SP3_SP-NON_SP2	N[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	N[5a]-3:	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH)	H(N[5a]C[5a]N[5a])	N[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|O<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH){1|C<3>,1|O<1>}	H(N[5a]C[5a]N[5a])	124.6650	0.000	1	124.6650	0.000	1	124.3852	3.118	8	124.6654	4.924	12	121.6577	14.432	72	121.9514	13.681	90