727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	N[5a]-3:N[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH)	Si(C[5a]N[5a]2)(CSi2H)(CH3)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SiC3){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH){1|H<1>,2|C<3>}	Si(C[5a]N[5a]2)(CSi2H)(CH3)2	127.8943	1.120	3	127.8943	1.253	3	127.9107	0.864	6	127.9107	0.864	6	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:2:4:	3:3:4:	3:4:4:4:	N[5a]-3:N[5a]-2:Si-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH)	Si(C[5a]N[5a]2)(CSi2Zn)(CH3)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SiC3){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCCH){1|H<1>,2|C<3>}	Si(C[5a]N[5a]2)(CSi2Zn)(CH3)2	127.9270	0.951	3	127.9270	0.905	3	127.9107	0.864	6	127.9107	0.864	6	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:2:1:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])(H)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]N[5a]Si)(N[5a]N[5a]H)(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]N[5a])(H){1|Si<4>}	Si(C[5a]C[5a]N[5a])(CH3)3	121.5220	0.000	1	121.5220	0.000	1	121.5220	0.000	1	121.5220	0.000	1	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:2:4:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3)	N[5a](C[5a]C[5a]Si)(N[5a]C[5a])(SiC3)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3){1|N<3>}	N[5a](C[5a]C[5a]Si)(N[5a]C[5a])(SiC3){1|N<2>,1|N<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	127.6350	0.170	2	127.6350	0.029	2	127.6350	0.029	2	127.6350	0.029	2	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:2:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CC){2|C<3>,2|H<1>}	Si(C[5a]C[5a]N[5a])(CH3)3	123.2960	0.168	2	123.2960	0.028	2	123.2960	0.028	2	127.0422	21.052	4	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:2:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3)	N[5a](C[5a]C[5a]Si)(C[6a]C[6a]2)(N[5a]O[5a])	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3){2|C<3>}	N[5a](C[5a]C[5a]Si)(C[6a]C[6a]2)(N[5a]O[5a]){1|Br<1>,1|H<1>,1|O<1>,2|C<3>}	Si(C[5a]C[5a]N[5a])(CCCH)3	132.6580	0.000	1	132.6580	0.000	1	130.7885	6.990	2	127.0422	21.052	4	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:2:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3)	N[5a](C[5a]C[5a]Si)(C[6a]C[6a]2)(N[5a]O[5a])	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(SiC3){2|C<3>}	N[5a](C[5a]C[5a]Si)(C[6a]C[6a]2)(N[5a]O[5a]){1|Si<4>,1|H<1>,1|O<1>,2|C<3>}	Si(C[5a]C[5a]N[5a])(CH3)3	128.9190	0.000	1	128.9190	0.000	1	130.7885	6.990	2	127.0422	21.052	4	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(COO)	Si(C[5a]C[5a]N[5a])(CH3)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	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>}	Si(C[5a]C[5a]N[5a])(CH3)3	122.9180	0.000	1	122.9180	0.000	1	122.9180	0.000	1	123.8440	1.715	2	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3)	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(SiC3){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]Si)(C[5a]C[5a]H)(COO){2|Br<1>}	Si(C[5a]C[5a]N[5a])(CCCH)3	124.7700	0.000	1	124.7700	0.000	1	124.7700	0.000	1	123.8440	1.715	2	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:4:	3:3:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3)	Si(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3){2|C<3>,2|H<1>}	Si(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)2	128.1998	0.579	6	128.1998	0.335	6	128.1998	0.335	6	128.1998	0.335	6	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:4:	3:4:4:4:	C[5a]-3:N[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3)	Si(C[5a]C[5a]N[5a])(CCCH)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(CH3){2|C<3>,2|H<1>}	Si(C[5a]C[5a]N[5a])(CCCH)3	129.0550	0.000	1	129.0550	0.000	1	129.0550	0.000	1	128.3355	1.035	2	127.2167	6.308	23	127.2167	6.308	23
727	813	880	0:SP2_SP2_SP3	C[5a]	N[5a]	Si	3:3:4:	3:3:4:	3:4:4:4:	N[5a]-3:C[5a]-3:Si-4:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(C[6]C[6]2Cr)	Si(C[5a]C[5a]N[5a])(CCHH)3	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3){1|Cr<9>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Si)(C[6]C[6]2Cr){2|C<3>,3|C<4>,3|H<1>}	Si(C[5a]C[5a]N[5a])(CCHH)3	127.6160	0.000	1	127.6160	0.000	1	127.6160	0.000	1	128.3355	1.035	2	127.2167	6.308	23	127.2167	6.308	23
727	813	887	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:3:	3:3:1:	3:4:1:	N[5a]-3:N[5a]-2:S-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)(O)	124.0842	1.770	4	124.0842	3.133	4	124.0842	3.133	4	124.2074	2.426	5	123.9090	3.474	8	123.9090	3.474	8
727	813	887	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:3:	3:3:1:	3:4:1:	N[5a]-3:N[5a]-2:S-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	S(C[5a]N[5a]2)(CH3)(O)	124.7000	0.000	1	124.7000	0.000	1	124.7000	0.000	1	124.2074	2.426	5	123.9090	3.474	8	123.9090	3.474	8
727	813	887	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:S-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CC[6a]HH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)(O)	126.3890	0.000	1	126.3890	0.000	1	126.3890	0.000	1	124.0290	11.139	2	123.9090	3.474	8	123.9090	3.474	8
727	813	887	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:S-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SCO){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CH3){3|C<3>}	S(C[5a]N[5a]2)(CH3)(O)	121.6690	0.000	1	121.6690	0.000	1	121.6690	0.000	1	124.0290	11.139	2	123.9090	3.474	8	123.9090	3.474	8
727	813	887	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:S-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SCO){2|C<3>}	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>}	S(C[5a]C[5a]N[5a])(CH3)(O)	122.1770	0.000	1	122.1770	0.000	1	122.1770	0.000	1	122.1770	0.000	1	123.9090	3.474	8	123.9090	3.474	8
727	813	891	0:SP2_SP2_SP2	C[5,5a]	N[5a,6]	S[5]	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6])	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[6a]C[5])	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[3x6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[6a]C[5]){1|C<4>,5|C<3>}	136.6540	0.000	1	136.6540	0.000	1	136.4230	0.107	2	136.4230	0.107	2	136.4230	0.107	2	135.3938	8.483	5
727	813	891	0:SP2_SP2_SP2	C[5,5a]	N[5a,6]	S[5]	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5,5a]-3:C[6,6]-4:C[5a,6]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6])	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[5]C)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	N[5a,6](C[5,5a]N[5,5a]S[5])(C[6,6]C[6,6]C[6]H)(C[5a,6]C[5a]C[6]){1|C<4>,1|N<3>,1|O<2>,4|C<3>,4|H<1>}	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[5]C){1|C<4>,3|C<3>}	136.1920	0.000	1	136.1920	0.000	1	136.4230	0.107	2	136.4230	0.107	2	136.4230	0.107	2	135.3938	8.483	5
727	813	891	0:SP2_SP2_SP2	C[5,5a]	N[5a]	S[5]	3:3:2:	3:3:1:	3:3:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]S[5])(H){1|H<1>,4|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|H<1>,3|C<3>}	135.9310	0.000	1	135.9310	0.000	1	135.9310	0.000	1	135.9310	0.000	1	134.7077	15.147	3	135.3938	8.483	5
727	813	891	0:SP2_SP2_SP2	C[5,5a]	N[5a]	S[5]	3:3:2:	3:3:4:	3:3:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C-4:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5])	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6])(CH3)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5]){1|C<3>,3|H<1>}	N[5a](C[5,5a]N[5,5a]S[5])(C[5a]C[5a]C[6])(CH3){1|H<1>,4|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	137.8410	0.000	1	137.8410	0.000	1	137.8410	0.000	1	137.8410	0.000	1	134.7077	15.147	3	135.3938	8.483	5
727	813	891	0:SP2_SP2_SP2	C[5,5a]	N[5a]	S[5]	3:3:2:	3:3:4:	3:4:	C[5,5a]-3:N[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C-4:	C[5,5a]-3:C[5]-4:	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])(CH3)	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)	C[5,5a](C[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(S[5]C[5]){1|N<3>,2|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]S[5])(CH3){1|H<1>,2|C<3>,2|C<4>}	S[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN){1|C<4>,1|H<1>,3|C<3>}	130.3510	0.000	1	130.3510	0.000	1	130.3510	0.000	1	130.3510	0.000	1	134.7077	15.147	3	135.3938	8.483	5
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:2:	3:4:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-3:N[5a]-2:	C[5,5a]-3:C[5,5]-4:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5,5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5]C[5,5]O)(N[5a]C[5a])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5,5]){1|H<1>,1|O<1>,2|C<4>}	N[5,5a](C[5,5a]N[5a]S[5])(C[5]C[5,5]O)(N[5a]C[5a]){1|H<1>,2|C<4>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,4|C<3>}	113.6510	0.000	1	113.6510	0.000	1	113.6510	0.000	1	113.6510	0.000	1	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,5a]-3:S[5]-2:N[5a]-2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]C[5a]){1|I<1>,3|C<3>}	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a]){1|H<1>,1|I<1>,4|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,4|C<3>}	112.1200	0.752	2	112.1200	0.566	2	112.3820	0.489	3	112.3820	0.489	3	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,5a]-3:S[5]-2:N[5a]-2:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5,5a]-3:C[5,6a]-3:	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a])	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a])	C[5,5a](N[5,5a]C[5,6a]C[5a])(S[5]C[5,6a])(N[5a]N[5a]){3|C<3>}	N[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5a]C[6a]N[5a]){1|H<1>,4|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<2>,3|C<3>}	112.9060	0.000	1	112.9060	0.000	1	112.3820	0.489	3	112.3820	0.489	3	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:3:	3:4:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5,5]-4:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5,5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5,5]O)	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5,5]O){1|H<1>,2|C<3>,2|C<4>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,5|C<3>}	113.0453	0.235	3	113.0453	0.055	3	113.0453	0.055	3	113.0453	0.055	3	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:4:	3:3:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5]){2|H<1>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH){1|H<1>,3|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C){2|C<3>,2|H<1>}	112.7820	0.175	2	112.7820	0.031	2	112.7820	0.031	2	112.7820	0.031	2	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:4:	3:4:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a])(S[5]C[5]){2|C<3>,4|H<1>}	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH){2|C<3>,2|H<1>}	113.6850	0.000	1	113.6850	0.000	1	113.6850	0.000	1	113.1313	0.232	3	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:3:4:	3:4:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-4:	C[5,5a]-3:C[5]-4:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a])(S[5]C[5]){2|C<3>,4|H<1>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[5]HH){2|C<3>,3|H<1>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH){2|C<3>,2|H<1>}	112.8545	0.059	2	112.8545	0.003	2	112.8545	0.003	2	113.1313	0.232	3	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	3:4:2:	3:3:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5,5a]-3:C[5]-4:N[5a]-2:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]O)(N[5a]C[5a])	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C)	C[5,5a](N[5,5a]N[5a]C[5])(N[5a]C[5a])(S[5]C[5]){1|O<2>,3|C<3>}	N[5,5a](C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]O)(N[5a]C[5a]){4|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]C){1|N<2>,1|O<2>,2|C<3>}	114.0135	1.230	2	114.0135	1.512	2	114.0135	1.512	2	114.0135	1.512	2	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:2:2:	4:3:3:	3:4:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5,6]-4:C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6]-4:	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6])	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6]C[5,6]C[6]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5]){1|C<4>,2|H<1>,5|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6]C[5,6]C[6]H){1|H<1>,1|O<2>,5|C<3>}	113.2920	0.000	1	113.2920	0.000	1	113.2920	0.000	1	113.2920	0.000	1	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5])	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]H)(C[5]C[5]H)	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H)	C[5,5a](N[5,5a]C[5a]C[5])(N[5a]C[5a]C)(S[5]C[5]){1|C<3>,3|H<1>}	N[5,5a](C[5,5a]N[5a]S[5])(C[5a]C[5a]H)(C[5]C[5]H){1|C<3>,1|C<4>,1|H<1>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	112.7390	0.000	1	112.7390	0.000	1	112.7390	0.000	1	113.5958	0.679	4	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,5a]-3:N[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(S[5]C[5]){1|H<1>,3|C<3>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])(C[5]C[6a]C[5]){3|H<1>,4|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]H){1|H<1>,3|C<3>}	113.4040	0.000	1	113.4040	0.000	1	113.4040	0.000	1	113.5958	0.679	4	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[5]C)	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|C<3>,1|H<1>,1|N<3>,4|C<4>}	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<3>,3|C<4>}	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[5]C){1|C<4>,3|C<3>}	114.7180	0.000	1	114.7180	0.000	1	114.1200	0.715	2	113.5958	0.679	4	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:N[5,5a]-3:S[5]-2:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5,5a]-3:C[5]-3:	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5])	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N)	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[6a]C[5])	C[5,5a](N[5a,6]C[5a,6]C[6,6])(N[5,5a]C[5a]C[5])(S[5]C[5]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[5,5a](C[5,5a]N[5a,6]S[5])(C[5]C[6a]C[5])(C[5a]C[5a,6]N){2|C<4>,3|C<3>}	S[5](C[5,5a]N[5,5a]N[5a,6])(C[5]C[6a]C[5]){1|C<4>,5|C<3>}	113.5220	0.000	1	113.5220	0.000	1	114.1200	0.715	2	113.5958	0.679	4	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:3:2:	3:3:3:	3:4:	N[5,5a]-3:C[5a]-3:S[5]-2:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5,5a]-3:C[5]-4:	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5])	N[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]N[5a])(C[5]C[5]O)	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[6a]N[5a])(S[5]C[5]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5,5a](C[5,5a]C[5a]S[5])(C[5a]C[6a]N[5a])(C[5]C[5]O){1|C<4>,1|H<1>,3|C<3>}	S[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH){1|N<2>,1|O<1>,2|C<3>}	114.0350	0.000	1	114.0350	0.000	1	114.0350	0.000	1	112.9675	2.279	2	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5,5a]	S[5]	3:3:2:	3:3:3:	3:4:	N[5,5a]-3:C[5a]-3:S[5]-2:	C[5a,6a]-3:C[5,5a]-3:C[5]-3:	C[5,5a]-3:C[5,5]-4:	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5])	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]S[5])(C[5]C[5,5]O)	S[5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]C[5]2)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(S[5]C[5,5]){1|O<1>,2|C<3>,2|C<4>}	N[5,5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5a]S[5])(C[5]C[5,5]O){1|H<1>,2|C<4>,3|C<3>}	S[5](C[5,5a]N[5,5a]C[5a])(C[5,5]C[5,5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	111.9000	0.000	1	111.9000	0.000	1	111.9000	0.000	1	112.9675	2.279	2	113.1680	0.605	21	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,5a]	N[5a,6]	S[5]	3:3:2:	3:3:4:	3:3:	C[5,5a]-3:N[5a,6]-3:S[5]-2:	C[5a,6]-3:C[5,5a]-3:B[6]-4:	C[5,5a]-3:C[5,6]-3:	C[5,5a](C[5,5a]N[5,6]S[5a])(N[5a,6]C[5a,6]B[6])(S[5]C[5,6])	N[5a,6](C[5a,6]C[6,6a]S[5a])(C[5,5a]C[5,5a]S[5])(B[6]C[6a]2O[6])	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6])	C[5,5a](C[5,5a]N[5,6]S[5a])(N[5a,6]C[5a,6]B[6])(S[5]C[5,6]){1|B<4>,1|O<2>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]S[5a])(C[5,5a]C[5,5a]S[5])(B[6]C[6a]2O[6]){1|N<3>,7|C<3>}	S[5](C[5,5a]C[5,5a]N[5a,6])(C[5,6]C[6,6a]N[5,6]){1|S<2>,2|B<4>,3|C<3>}	133.9750	0.000	1	133.9750	0.000	1	133.9750	0.000	1	133.9750	0.000	1	133.9750	0.000	1	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5])	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]N[6a]S)(C[5]C[5]H)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|N<2>,1|S<1>,2|H<1>}	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]N[6a]S)(C[5]C[5]H){1|C<3>,1|H<1>}	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H){1|H<1>,2|C<3>}	110.3330	0.000	1	110.3330	0.000	1	110.3330	0.000	1	111.5903	1.186	3	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:2:2:	3:3:3:	3:3:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a,6a]C[5])(N[6a]N[6a])(S[5]C[5])	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]H)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H)	C[5,6a](N[5,6a]C[6a,6a]C[5])(N[6a]N[6a])(S[5]C[5]){2|C<3>,2|H<1>}	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]N[6a]S[5])(C[5]C[5]H){1|N<2>,2|C<3>,2|H<1>}	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]H){1|C<3>,1|H<1>,1|N<2>}	112.2190	0.000	2	112.2190	0.000	2	112.2190	0.000	2	111.5903	1.186	3	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:2:2:	3:3:4:	3:4:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5])	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]O)(C[5]C[5]CH)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[6a]C[5]H)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a,6a])(S[5]C[5]){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a,6a]O)(C[5]C[5]CH){1|H<1>,3|C<3>}	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[6a]C[5]H){1|C<4>,1|H<1>,4|C<3>}	111.2900	0.000	1	111.2900	0.000	1	112.2212	0.443	4	112.2212	0.443	4	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:2:2:	3:3:4:	3:4:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5])	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]HH)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|N<3>,1|O<1>,4|H<1>}	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,3|H<1>}	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH){2|C<3>,2|H<1>}	112.1940	0.000	1	112.1940	0.000	1	112.2212	0.443	4	112.2212	0.443	4	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:2:2:	3:3:4:	3:4:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]N[6a])(S[5]C[5])	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]HH)	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[6a]C[5])(N[6a]N[6a])(S[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	N[5,6a](C[5,6a]N[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,1|N<2>,2|H<1>}	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH){1|C<3>,1|N<2>,2|H<1>}	112.7005	0.045	2	112.7005	0.002	2	112.2212	0.443	4	112.2212	0.443	4	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:2:2:	3:4:2:	3:4:	N[5,6a]-3:N[6a]-2:S[5]-2:	C[5,6a]-3:C[5]-4:N[6a]-2:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]C[6a])(S[5]C[5])	N[5,6a](C[5,6a]N[6a]S[5])(C[5]C[5]HH)(N[6a]C[6a])	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]N[6a]C[5])(N[6a]C[6a])(S[5]C[5]){1|C<3>,1|O<1>,4|H<1>}	N[5,6a](C[5,6a]N[6a]S[5])(C[5]C[5]HH)(N[6a]C[6a]){2|C<3>,2|H<1>}	S[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH){1|C<3>,1|N<2>,2|H<1>}	111.8200	0.328	2	111.8200	0.108	2	111.8200	0.108	2	111.8200	0.108	2	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[5,6a]-3:S[5]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[5,6a]-3:	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a])	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]S[5])(C[6a]C[6a]N)	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a])	C[5,6a](N[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]C[5])(S[5]C[5,6a]){1|C<4>,1|N<2>,1|O<2>,4|C<3>}	N[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]S[5])(C[6a]C[6a]N){1|C<2>,1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]N[5,6a])(C[5,6a]C[5,6a]C[6a]){1|H<1>,5|C<3>}	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	112.6048	0.156	6	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]C)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){2|H<1>,3|C<3>}	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]H)(C[5]C[5]C){2|C<3>,2|H<1>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C){1|H<1>,3|C<3>}	112.4740	0.000	1	112.4740	0.000	1	112.4740	0.000	1	112.6048	0.156	6	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]2)(S[5]C[5])	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]C)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C)	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]2)(S[5]C[5]){2|C<4>,5|C<3>}	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]C){1|C<4>,1|H<1>,4|C<3>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]C){1|C<4>,3|C<3>}	112.2405	0.050	2	112.2405	0.003	2	112.5070	0.150	4	112.6048	0.156	6	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:3:	3:3:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[5]-3:	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]2)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]H)	C[5,6a](N[5,6a]C[6a,6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|C<4>,2|C<3>,2|H<1>}	N[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[6a]S[5])(C[5]C[5]2){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]H){1|C<4>,1|H<1>,2|C<3>}	112.7735	0.404	2	112.7735	0.163	2	112.5070	0.150	4	112.6048	0.156	6	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]CH)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]CH){1|C<3>,1|N<2>,3|H<1>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	111.6810	0.000	1	111.8803	0.240	6	111.9005	0.221	10	111.9005	0.221	10	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]CH)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]CH){1|C<3>,1|N<3>,3|H<1>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	111.7310	0.000	1	111.8803	0.240	6	111.9005	0.221	10	111.9005	0.221	10	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]CH)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,3|C<3>,3|H<1>}	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]CH){1|C<3>,4|H<1>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|H<1>,3|C<3>}	111.9675	0.608	4	111.8803	0.240	6	111.9005	0.221	10	111.9005	0.221	10	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP2	C[5,6a]	N[5,6a]	S[5]	3:3:2:	3:3:4:	3:4:	N[5,6a]-3:C[6a]-3:S[5]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[5]-4:	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5])	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]HH)	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH)	C[5,6a](N[5,6a]C[6a]C[5])(C[6a]C[6a]H)(S[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	N[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,4|H<1>}	S[5](C[5,6a]N[5,6a]C[6a])(C[5]C[5]HH){2|C<3>,3|H<1>}	111.9308	0.512	4	111.9308	0.262	4	111.9005	0.221	10	111.9005	0.221	10	112.0772	0.395	25	113.0305	10.508	47
727	813	891	5:SP2_SP2_SP3	C[5,5a]	N[5,5a]	S[5]	3:2:2:	4:3:3:	3:4:	N[5,5a]-3:N[5a]-2:S[5]-2:	C[5,6]-4:C[5a,6a]-3:C[5,5a]-3:	C[5,5a]-3:C[5,6]-4:	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6])	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5])	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6]C[5,6]C[6]H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a])(S[5]C[5,6]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5,5a](C[5,6]C[5,6]C[6a]O[6])(C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5a]S[5]){1|C<4>,2|H<1>,5|C<3>}	S[5](C[5,5a]N[5,5a]N[5a])(C[5,6]C[5,6]C[6]H){1|H<1>,1|O<2>,5|C<3>}	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1	113.4070	0.000	1
727	813	892	0:SP2_SP2_SP3	C[5a]	N[5a,6]	N	3:3:4:	3:4:3:	3:4:4:4:	N[5a,6]-3:C[5a]-3:N-4:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:C-4:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]N)	N(C[5a]N[5a,6]C[5a])(CH3)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5,6]FF)(C[5a]C[5a]N){2|H<1>,3|C<3>}	N(C[5a]N[5a,6]C[5a])(CH3)3	123.4150	0.000	1	123.4150	0.000	1	123.4150	0.000	1	123.4150	0.000	1	123.4150	0.000	1	124.6217	1.272	4
727	813	892	0:SP2_SP2_SP3	C[5a]	N[5a]	N	3:3:4:	3:3:1:	3:1:1:1:	C[5a]-3:N[5a]-3:N-4:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N)(H){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(H)3	125.0240	0.968	3	125.0240	0.937	3	125.0240	0.937	3	125.0240	0.937	3	125.0240	0.937	3	124.6217	1.272	4
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:2:	3:3:3:	3:1:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:H-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]O)(C[6]C[6]H)	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(OH){1|H<1>,2|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]O)(C[6]C[6]H){1|C<4>,1|N<3>,2|H<1>}	O(C[5a]N[5a,6]C[5a])(H)	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	119.4040	0.000	1	118.3855	2.125	8	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:2:	3:3:4:	3:1:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:H-1:	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH)	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)(C[6]C[6]HH)	O(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a,6]C[5a])(H)	118.0760	0.000	1	118.0760	0.000	1	118.0760	0.000	1	118.0760	0.000	1	118.3855	2.125	8	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(OC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O)	O(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(OC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O){1|Br<1>,1|Cl<1>,1|O<2>,2|C<3>}	O(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	116.9740	2.611	2	116.9740	6.815	2	116.9740	6.815	2	116.9740	6.815	2	118.3855	2.125	8	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:2:	3:4:3:	3:4:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O)	O(C[5a]N[5a,6]C[5a])(CCHH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O){2|H<1>,3|C<3>}	O(C[5a]N[5a,6]C[5a])(CCHH)	119.6890	0.000	1	119.6890	0.000	1	118.9140	0.607	4	118.9140	0.607	4	118.3855	2.125	8	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:2:	3:4:3:	3:4:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O)	O(C[5a]N[5a,6]C[5a])(CC[6a]HH)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O){2|H<1>,3|C<3>}	O(C[5a]N[5a,6]C[5a])(CC[6a]HH)	119.3250	0.000	1	119.3250	0.000	1	118.9140	0.607	4	118.9140	0.607	4	118.3855	2.125	8	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6]	O	3:3:2:	3:4:3:	3:4:	N[5a,6]-3:C[5a]-3:O-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O)	O(C[5a]N[5a,6]C[5a])(CH3)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]O){2|H<1>,3|C<3>}	O(C[5a]N[5a,6]C[5a])(CH3)	118.3210	0.591	2	118.3210	0.349	2	118.9140	0.607	4	118.9140	0.607	4	118.3855	2.125	8	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]N[5a,6a]C[5a])(CCH)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a,6a]C[5a])(CCH)	118.0820	0.000	1	118.0820	0.000	1	118.9585	1.537	2	118.9585	1.537	2	118.5043	1.387	3	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H)	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(OC){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	O(C[5a]N[5a,6a]C[5a])(CC[6a]C)	119.8350	0.000	1	119.8350	0.000	1	118.9585	1.537	2	118.9585	1.537	2	118.5043	1.387	3	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	O	3:3:2:	3:3:3:	3:4:	N[5a,6a]-3:C[5a]-3:O-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]O)	O(C[5a]N[5a,6a]C[5a])(CCHH)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]S)(OC){1|S<2>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]O){1|N<2>,2|C<3>,2|H<1>,2|S<2>}	O(C[5a]N[5a,6a]C[5a])(CCHH)	117.5960	0.000	1	117.5960	0.000	1	117.5960	0.000	1	117.5960	0.000	1	118.5043	1.387	3	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(OC)	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(OC){1|N<3>}	N[5a](C[5a]N[5a]O)(N[5a]C[5a])(CH3){1|N<3>}	O(C[5a]N[5a]2)(CCHH)	119.4640	0.000	1	119.4640	0.000	1	119.4640	0.000	1	119.4640	0.000	1	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(OC)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(OC){2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)(CC[6a]HH)	120.7300	0.000	1	120.7300	0.000	1	121.1080	0.286	2	121.1080	0.286	2	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(OC)	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a])	O(C[5a]N[5a]2)(CHHS)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(OC){2|C<3>}	N[5a](C[5a]N[5a]O)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	O(C[5a]N[5a]2)(CHHS)	121.4860	0.000	1	121.4860	0.000	1	121.1080	0.286	2	121.1080	0.286	2	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:3:	3:1:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OH){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|H<1>,1|O<2>,2|C<3>}	O(C[5a]N[5a]2)(H)	126.4140	0.000	1	126.4140	0.000	1	126.4140	0.000	1	126.4140	0.000	1	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:3:	3:3:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(OC[6a])	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	O(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(OC[6a]){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	O(C[5a]N[5a]2)(C[6a]C[6a]2)	116.9810	0.000	1	116.9810	0.000	1	116.9810	0.000	1	116.9810	0.000	1	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OC)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OC){1|Ge<4>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|Ge<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)(CCHH)	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	118.1930	0.102	2	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:Ge-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OGe)	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2)	O(C[5a]N[5a]2)(GeNNO)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(OGe){1|Ge<4>,1|O<1>,2|C<3>}	N[5a](C[5a]N[5a]O)2(C[6a]C[6a]2){1|Ge<4>,2|C<3>,2|H<1>}	O(C[5a]N[5a]2)(GeNNO)	117.9670	0.000	1	117.9670	0.000	1	117.9670	0.000	1	118.1930	0.102	2	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(OC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH)	O(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(OC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]HH){3|C<3>}	O(C[5a]N[5a]2)(CCHH)	116.8912	0.312	6	116.8912	0.097	6	116.8912	0.097	6	117.1477	0.542	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(OC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3)	O(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(OC){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(CH3){1|N<3>}	O(C[5a]N[5a]2)(CH3)	118.6870	0.000	1	118.6870	0.000	1	118.6870	0.000	1	117.1477	0.542	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:3:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]N)(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]N)(OC){1|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(NC[5]H){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(CH3)	121.5000	0.000	1	121.5000	0.000	1	121.5000	0.000	1	121.5000	0.000	1	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OH){1|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(H)	116.5130	0.000	1	116.5130	0.000	1	118.8177	1.531	7	118.8177	1.531	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CC3)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH){3|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CC3){2|C<3>}	O(C[5a]C[5a]N[5a])(H)	120.3540	0.000	1	120.3540	0.000	1	118.8177	1.531	7	118.8177	1.531	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(OH){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(H)	118.5560	0.458	2	118.5560	0.210	2	118.8177	1.531	7	118.8177	1.531	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH){1|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])(H)	118.6180	0.000	1	118.6180	0.000	1	118.8177	1.531	7	118.8177	1.531	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH)	O(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]N[5a]C)(OH){1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CCHH){1|C<4>,1|O<2>}	O(C[5a]C[5a]N[5a])(H)	119.5635	0.114	2	119.5635	0.013	2	118.8177	1.531	7	118.8177	1.531	7	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(COO)	120.8020	0.000	2	121.3405	0.387	4	121.3405	0.387	4	120.9612	0.815	16	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(COO)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3){2|C<4>}	O(C[5a]C[5a]N[5a])(COO)	121.8790	0.000	2	121.3405	0.387	4	121.3405	0.387	4	120.9612	0.815	16	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a])	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC[6a]){1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.8347	0.968	12	120.8347	0.937	12	120.8347	0.937	12	120.9612	0.815	16	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CC[6a]2O)	O(C[5a]C[5a]N[5a])(CC[6a]2N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<3>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CC[6a]2O){2|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]2N[5a])	121.5590	0.204	2	121.5590	0.041	2	119.4318	6.723	4	119.4318	6.723	4	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC)	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(OC){1|C<4>}	N[5a](C[5a]C[5a]O)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	O(C[5a]C[5a]N[5a])(CCHH)	117.3045	1.423	2	117.3045	2.026	2	119.4318	6.723	4	119.4318	6.723	4	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H){2|C<3>}	O(C[5a]C[5a]N[5a])(CCH)	117.5790	0.520	2	117.5790	0.271	2	117.5790	0.271	2	117.5790	0.271	2	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(H){2|C<3>}	O(C[5a]C[5a]N[5a])(CCHH)	118.9474	0.631	8	118.9474	0.398	8	119.6093	4.292	9	119.6093	4.292	9	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(OC){1|H<1>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(H){1|N<3>}	O(C[5a]C[5a]N[5a])(CH3)	124.9050	0.000	1	124.9050	0.000	1	119.6093	4.292	9	119.6093	4.292	9	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	C[5a,6]-3:N[5a]-3:O-2:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(OH)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6]O)(N[5a]C[5a,6])	O(C[5a]C[5a,6]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(OH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6]O)(N[5a]C[5a,6]){1|H<1>,2|C<3>,2|C<4>}	O(C[5a]C[5a,6]N[5a])(H)	122.4300	0.000	1	122.4300	0.000	1	122.4300	0.000	1	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(H)	123.4230	1.829	21	122.0402	6.534	32	121.6442	6.745	37	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	O(C[5a]C[5a]N[5a])(H)	120.2550	0.000	1	122.0402	6.534	32	121.6442	6.745	37	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(H)	119.6325	2.522	2	122.0402	6.534	32	121.6442	6.745	37	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OH){3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	O(C[5a]C[5a]N[5a])(H)	119.2354	1.277	8	122.0402	6.534	32	121.6442	6.745	37	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(H)	119.4330	0.592	4	119.1098	0.785	5	121.6442	6.745	37	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(H)	117.8170	0.000	1	119.1098	0.785	5	121.6442	6.745	37	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:1:	N[5a]-3:C[5a]-3:O-2:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]O)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|N<2>,2|C<3>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]O)(N[5a]C[5a]){2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(H)	121.6330	0.000	1	121.6330	0.000	1	121.6330	0.000	1	121.6641	6.406	39	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(CCO)	121.7007	1.076	3	121.7007	1.158	3	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CC[6a]C)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]C)	119.9060	0.000	1	119.9060	0.000	1	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	119.4940	0.000	1	121.0903	2.337	3	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	121.8885	0.923	2	121.0903	2.337	3	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC){1|C<4>,1|N<3>,4|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(CCO)	121.7485	0.400	2	121.7485	0.160	2	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CCO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(OC){1|H<1>,2|C<4>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(CCO)	122.6490	0.000	1	122.6490	0.000	1	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	115.5800	0.494	3	115.4160	0.238	5	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CC[6a]O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(CC[6a]O)	115.1700	0.513	2	115.4160	0.238	5	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(COO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(COO)	118.5925	2.652	2	118.5925	7.035	2	119.3347	8.876	17	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(OC[6a])	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(OC[6a]){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.0515	0.378	2	123.0515	0.143	2	120.2645	3.457	15	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a])	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC[6a]){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	119.5655	1.585	11	119.5655	2.511	11	120.2645	3.457	15	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC[6a])	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(OC[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	121.3220	0.037	2	121.3220	0.001	2	120.2645	3.457	15	119.7706	6.365	32	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(CCHH)	118.6300	0.000	1	118.6300	0.000	1	119.5665	1.754	2	119.7378	0.755	4	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(CC[5]HH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	O(C[5a]C[5a]N[5a])(CC[5]HH)	120.5030	0.000	1	120.5030	0.000	1	119.5665	1.754	2	119.7378	0.755	4	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OS)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(OS){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	O(C[5a]C[5a]N[5a])(SC[6a]OO)	120.3530	0.000	1	120.3530	0.000	1	119.9090	0.394	2	119.7378	0.755	4	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:2:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-4:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS)	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a])	O(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS){3|C<3>}	N[5a](C[5a]C[5a]O)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	O(C[5a]C[5a]N[5a])(SC[6a]OO)	119.4650	0.000	1	119.4650	0.000	1	119.9090	0.394	2	119.7378	0.755	4	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(C[6a]C[6a]2)	O(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(OC){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	O(C[5a]C[5a]N[5a])(CH3)	119.2440	0.000	1	119.2440	0.000	1	119.2440	0.000	1	119.2440	0.000	1	120.2533	6.108	130	120.1101	5.999	141
727	813	893	0:SP2_SP2_SP2	C[5a]	N[5a]	O	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(CC[6a]HH)	O(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC){2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[5a]C[5a]N[5a])(CCHH)	117.7040	0.000	1	117.7040	0.000	1	117.7040	0.000	1	117.7040	0.000	1	120.2533	6.108	130	120.1101	5.999	141
727	813	899	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	C	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:C-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C){1|C<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<1>,1|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])	122.3560	0.771	2	122.3560	0.594	2	122.6655	0.326	4	122.6655	0.326	4	122.6655	0.326	4	122.6655	0.326	4
727	813	899	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	C	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:C-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C){1|C<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<1>,1|I<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])	122.9750	0.033	2	122.9750	0.001	2	122.6655	0.326	4	122.6655	0.326	4	122.6655	0.326	4	122.6655	0.326	4
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	S	3:2:2:	3:3:2:	3:4:	N[5a,5a]-3:N[5a]-2:S-2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(SC)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]S)(N[5a]C[5a])	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(SC){1|C<3>,1|S<2>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]N[5a]S)(N[5a]C[5a]){1|C<3>}	S(C[5a]N[5a,5a]N[5a])(CC[6a]HH)	124.7020	0.000	1	124.7020	0.000	1	124.7020	0.000	1	124.7020	0.000	1	123.0927	3.186	3	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	S	3:3:2:	3:3:3:	3:2:	N[5a,5a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S)	S(C[5a]N[5a,5a]C[5a])(CN)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(SC){1|S<2>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]S){1|H<1>,3|C<3>}	S(C[5a]N[5a,5a]C[5a])(CN)	123.4030	0.000	1	123.4030	0.000	1	123.4030	0.000	1	123.4030	0.000	1	123.0927	3.186	3	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	S	3:3:2:	3:3:3:	3:4:	N[5a,5a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S)	S(C[5a]N[5a,5a]C[5a])(CCHH)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(SC){5|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]S){2|H<1>,3|C<3>}	S(C[5a]N[5a,5a]C[5a])(CCHH)	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	121.1730	0.000	1	123.0927	3.186	3	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6]	S	3:3:2:	3:3:3:	3:2:	N[5a,6]-3:C[5a]-3:S-2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]S)	S(C[5a]N[5a,6]C[5a])(CN)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5a]C[6])(C[5a]C[5a]S){1|N<2>,2|C<3>,4|H<1>}	S(C[5a]N[5a,6]C[5a])(CN)	128.7535	0.298	2	128.7535	0.089	2	128.7535	0.089	2	128.7535	0.089	2	122.8039	12.186	9	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6]	S	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:C[5a]-3:S-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){2|Br<1>,3|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	121.6150	0.331	2	121.4477	1.319	4	121.1040	1.063	7	121.1040	1.063	7	122.8039	12.186	9	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6]	S	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:C[5a]-3:S-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(SC[6a]){1|C<3>,1|N<3>,1|S<2>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){1|Br<1>,1|S<2>,3|C<3>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	121.2805	1.933	2	121.4477	1.319	4	121.1040	1.063	7	121.1040	1.063	7	122.8039	12.186	9	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6]	S	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:C[5a]-3:S-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a])	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S)	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]S){1|S<2>,2|C<3>,2|H<1>}	S(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)	120.6457	0.812	3	120.6457	0.659	3	121.1040	1.063	7	121.1040	1.063	7	122.8039	12.186	9	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:2:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]N[5a,6a]C[5a])(CN)	121.5925	0.056	2	121.5925	0.003	2	121.5925	0.003	2	125.0215	15.814	4	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:2:	N[5a,6a]-3:C[5a]-3:S-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)	S(C[5a]N[5a,6a]C[5a])(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S){1|N<2>,2|C<3>,4|H<1>}	S(C[5a]N[5a,6a]C[5a])(CN)	128.4505	0.637	2	128.4505	0.406	2	128.4505	0.406	2	125.0215	15.814	4	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a]){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[5a]N[5a,6a]C[5a])	122.8580	0.000	1	122.8580	0.000	1	122.0877	0.476	3	121.9043	0.442	8	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[5a]){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])2	121.7025	0.247	2	121.7025	0.061	2	122.0877	0.476	3	121.9043	0.442	8	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a])	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,3|H<1>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	122.6840	0.000	1	122.6840	0.000	1	121.7942	0.495	5	121.9043	0.442	8	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,3|C<3>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	120.9110	0.000	1	120.9110	0.000	1	121.7942	0.495	5	121.9043	0.442	8	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC[6a]){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)	121.7920	0.453	3	121.7920	0.205	3	121.7942	0.495	5	121.9043	0.442	8	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:4:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(CH3)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]N[5a,6a]C[5a])(CH3)	122.1500	0.000	1	122.0897	0.084	3	122.0897	0.084	3	122.0897	0.084	3	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:4:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(CH3)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){1|H<1>,1|I<1>,2|C<3>}	S(C[5a]N[5a,6a]C[5a])(CH3)	121.7740	0.000	1	122.0897	0.084	3	122.0897	0.084	3	122.0897	0.084	3	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	S	3:3:2:	3:3:3:	3:4:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H)	S(C[5a]N[5a,6a]C[5a])(CH3)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SC){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]S)(C[6a]C[6a]H){2|C<3>,2|H<1>}	S(C[5a]N[5a,6a]C[5a])(CH3)	122.3450	0.000	1	122.0897	0.084	3	122.0897	0.084	3	122.0897	0.084	3	122.7726	5.598	15	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:1:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S-2:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(SS)	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(H)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(SS){1|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(H){1|C<3>}	S(C[5a]N[5a]2)(SC[5a])	122.5493	0.327	3	122.5493	0.107	3	122.5493	0.107	3	122.5493	0.107	3	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:S-2:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SS)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SS)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]N[5a]2)(SC[5a])	122.1660	0.430	2	122.1660	0.185	2	122.1660	0.185	2	122.1660	0.185	2	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5]-3:C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC[5])	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5]C[5,6a]N[5])(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC[5])	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5]C[5,6a]N[5])(C[5a]N[5a]2)	126.4790	0.000	1	126.4790	0.000	1	126.4790	0.000	1	123.7680	14.699	2	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC[5a])	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]C[5a]2)(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC[5a])	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]C[5a]2)(C[5a]N[5a]2)	121.0570	0.000	1	121.0570	0.000	1	121.0570	0.000	1	123.7680	14.699	2	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC){1|H<1>}	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH){1|H<1>}	S(C[5a]N[5a]2)(CCHH)	124.0920	0.000	1	124.0920	0.000	1	123.0285	0.809	15	123.0285	0.809	15	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC){1|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CCHH){1|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	124.4630	0.000	1	124.4630	0.000	1	123.0285	0.809	15	123.0285	0.809	15	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CN[5a]HH)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(SC){1|C<3>}	N[5a](C[5a]N[5a]S)(N[5a]C[5a])(CN[5a]HH){1|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	121.1480	0.000	1	121.1480	0.000	1	123.0285	0.809	15	123.0285	0.809	15	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCHH)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CCHH)	S(C[5a]N[5a]2)(CCHH)	121.4860	0.000	1	121.4860	0.000	1	123.0285	0.809	15	123.0285	0.809	15	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]N[5a]2)(CCHH)	123.1051	0.487	10	123.1051	0.237	10	123.0285	0.809	15	123.0285	0.809	15	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:2:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(N[5a]N[5a])(CH3)	S(C[5a]N[5a]2)(CC[6a]HH)	123.1870	0.000	1	123.1870	0.000	1	123.0285	0.809	15	123.0285	0.809	15	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:1:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:Br-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SBr)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(Br)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SBr){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(Br)	123.0330	0.000	1	123.0330	0.000	1	123.0330	0.000	1	123.0330	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-2:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>}	S(C[5a]N[5a]2)(SC[5a])	123.1270	0.000	1	123.1270	0.000	1	123.1270	0.000	1	123.1270	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	118.0490	0.000	1	118.0490	0.000	1	118.0490	0.000	1	118.0490	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CCCH)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CCCH)	119.9220	0.000	1	119.9220	0.000	1	120.5568	3.746	13	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CCHH)	121.0338	1.494	6	121.0338	2.233	6	120.5568	3.746	13	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CC[5a]HH)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CC[5a]HH)	120.7330	0.000	1	120.7330	0.000	1	120.5568	3.746	13	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	120.2053	3.189	4	120.2053	10.168	4	120.5568	3.746	13	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CH3)	119.5600	0.000	1	119.5600	0.000	1	120.5568	3.746	13	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	S(C[5a]N[5a]2)(CCHH)	120.7880	0.000	1	120.7880	0.000	1	119.9338	4.442	4	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(SC){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){3|C<3>}	S(C[5a]N[5a]2)(CH3)	121.0750	0.392	2	121.0750	0.153	2	119.9338	4.442	4	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:1:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(SC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(H){2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	116.7970	0.000	1	116.7970	0.000	1	119.9338	4.442	4	120.4102	3.717	17	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:1:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SH)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	S(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SH){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	S(C[5a]N[5a]2)(H)	130.7310	0.000	1	130.7310	0.000	1	130.7310	0.000	1	130.7310	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-2:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SS)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SS){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(SC[5a])	124.9585	3.490	2	124.9585	12.177	2	125.3273	6.497	3	125.3273	6.497	3	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:S-2:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SS)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(SC[6a])	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SS){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(SC[6a])	126.0650	0.000	1	126.0650	0.000	1	125.3273	6.497	3	125.3273	6.497	3	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	S(C[5a]N[5a]2)(C[5]C[5]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5]){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	S(C[5a]N[5a]2)(C[5]C[5]2)	127.6200	0.000	1	127.6200	0.000	1	127.6200	0.000	1	124.7440	5.294	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	S(C[5a]C[5a]N[5a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[5a]){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	S(C[5a]C[5a]N[5a])(C[5a]N[5a]2)	127.3450	0.000	1	127.3450	0.000	1	127.3450	0.000	1	124.7440	5.294	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	124.8420	0.000	1	124.8420	0.000	1	124.8420	0.000	1	124.7440	5.294	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CCC)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CCC)	123.1270	0.000	1	123.1270	0.000	1	123.2955	0.057	2	124.7440	5.294	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CC[3]C)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,3|C<3>}	S(C[5a]N[5a]2)(CC[3]C)	123.4640	0.000	1	123.4640	0.000	1	123.2955	0.057	2	124.7440	5.294	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[6a])	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC[6a]){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	122.0660	0.000	1	122.0660	0.000	1	122.0660	0.000	1	124.7440	5.294	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	S(C[5a]N[5a]2)(CCHH)	125.4130	0.325	2	125.4130	0.106	2	124.5842	2.009	4	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NC){2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	123.7555	1.781	2	123.7555	3.173	2	124.5842	2.009	4	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CCCH)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CCCH)	123.3100	0.000	1	123.3100	0.000	1	123.5028	1.071	35	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CCHH)	122.8760	0.000	1	123.2469	1.114	22	123.5028	1.071	35	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|S<2>,2|C<3>}	S(C[5a]N[5a]2)(CCHH)	123.9930	0.000	1	123.2469	1.114	22	123.5028	1.071	35	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CCHH)	123.2281	1.093	20	123.2469	1.114	22	123.5028	1.071	35	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:2:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(SC){2|C<3>}	N[5a](C[5a]N[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	123.9879	0.889	12	123.9879	0.790	12	123.5028	1.071	35	123.6137	1.227	39	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CHH){1|H<1>}	S(C[5a]N[5a]2)(SC[5a])	128.6225	0.156	2	128.6225	0.024	2	128.6225	0.024	2	125.5547	6.947	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-2:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SS){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,3|H<1>}	S(C[5a]N[5a]2)(SC[5a])	123.5790	1.229	2	123.5790	1.510	2	124.0207	2.159	4	125.5547	6.947	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-2:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SS)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SS){3|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	S(C[5a]N[5a]2)(SC[5a])	124.4625	2.046	2	124.4625	4.185	2	124.0207	2.159	4	125.5547	6.947	6	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CNN){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	123.6600	0.000	1	123.6600	0.000	1	123.6600	0.000	1	123.2740	0.298	2	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a])	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC[6a]){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	122.8880	0.000	1	122.8880	0.000	1	122.8880	0.000	1	123.2740	0.298	2	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	S(C[5a]N[5a]2)(CCHH)	121.0090	0.000	1	120.7875	0.098	2	121.1862	1.246	11	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a]2)(CCHH)	120.5660	0.000	1	120.7875	0.098	2	121.1862	1.246	11	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	123.5120	0.000	1	123.5120	0.000	1	121.1862	1.246	11	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CCHH)	121.0412	0.892	6	121.0412	0.796	6	121.1862	1.246	11	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CN[5a]HH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|H<1>}	S(C[5a]N[5a]2)(CN[5a]HH)	119.7830	0.000	1	119.7830	0.000	1	121.1862	1.246	11	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|C<4>,2|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]N[5a]S)(C[6a]C[6a]2){2|C<3>,2|C<4>,3|H<1>}	S(C[5a]N[5a]2)(CCHH)	121.9310	0.000	1	121.9310	0.000	1	121.1862	1.246	11	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S)(NHH){2|C<3>}	S(C[5a]N[5a]2)(CH3)	121.0540	0.000	1	121.0540	0.000	1	122.2540	1.151	3	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	S(C[5a]N[5a]2)(CCHH)	122.5870	0.000	1	122.5870	0.000	1	122.2540	1.151	3	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(SC){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(NHH)	S(C[5a]N[5a]2)(CC[6a]HH)	123.1210	0.000	1	123.1210	0.000	1	122.2540	1.151	3	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]Br)(C[5a]N[5a]S)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(SC){1|Br<1>,2|C<3>}	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]Br)(C[5a]N[5a]S){1|H<1>,3|C<3>}	S(C[5a]N[5a]2)(CCHH)	120.5427	1.410	4	120.5427	1.988	4	120.5427	1.988	4	121.2212	1.516	18	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3)	S(C[5a]N[5a]2)(SC[5a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC3){1|H<1>}	S(C[5a]N[5a]2)(SC[5a])	125.8180	0.161	2	125.8180	0.026	2	124.9740	0.963	4	124.9740	0.963	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(SC[5])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SS){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	S(C[5a]N[5a]2)(SC[5])	124.1300	0.120	2	124.1300	0.014	2	124.9740	0.963	4	124.9740	0.963	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[5]CH)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[5]CH){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	120.5800	0.000	1	120.5800	0.000	1	119.0720	4.548	2	122.2153	3.468	10	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a])	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC[6a]){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH){2|C<3>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	117.5640	0.000	1	117.5640	0.000	1	119.0720	4.548	2	122.2153	3.468	10	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|I<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	122.3555	0.183	2	122.3555	0.034	2	122.3555	0.034	2	122.2153	3.468	10	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a])	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	S(C[6a]C[6a]N[6a])(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC[6a]){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	S(C[6a]C[6a]N[6a])(C[5a]N[5a]2)	123.6770	0.414	2	123.6770	0.172	2	123.6770	0.172	2	122.2153	3.468	10	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:3:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a])	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO)	S(C[5a]N[5a]2)(C[6a]C[6a]2)	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(SC[6a]){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]I)(C[5a]N[5a]S)(SNOO){1|H<1>}	S(C[5a]N[5a]2)(C[6a]C[6a]2)	122.9860	0.047	4	122.9860	0.002	4	122.9860	0.002	4	122.2153	3.468	10	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CCHH)	121.7490	0.000	1	121.7490	0.000	1	120.5805	1.710	13	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHH){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CH3)	119.7676	0.303	5	119.7676	0.092	5	120.5805	1.710	13	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]HH)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]HH){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CH3)	122.1810	2.284	2	122.1810	5.216	2	120.5805	1.710	13	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CH3){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CH3)	119.7070	0.000	1	119.7070	0.000	1	120.5805	1.710	13	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CN[6]HH)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CN[6]HH){1|H<1>,2|C<3>}	S(C[5a]N[5a]2)(CH3)	120.3230	0.000	1	120.3230	0.000	1	120.5805	1.710	13	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(SC){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]S)(CCHH){2|C<3>}	S(C[5a]N[5a]2)(CC[6a]HH)	120.8557	1.429	3	120.8557	2.042	3	120.5805	1.710	13	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]S)(CCHH){3|C<3>}	S(C[5a]N[5a]2)(CH3)	122.0700	0.000	1	122.0700	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]HH)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]HH){1|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	129.1040	0.000	1	129.1040	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CC[5]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	S(C[5a]N[5a]2)(CC[5]HH)	124.2525	4.018	2	124.2525	16.148	2	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CC[6a]HH)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CH3){1|H<1>}	S(C[5a]N[5a]2)(CC[6a]HH)	122.8313	1.499	3	122.8313	2.246	3	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SC){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]S)(CH3){1|H<1>}	S(C[5a]N[5a]2)(CH3)	121.5460	0.000	1	121.5460	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<4>}	N[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]S)(CH3){3|C<4>}	S(C[5a]N[5a]2)(CCHH)	121.9860	0.000	1	121.9860	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(CC[6a]HH)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]S)(CC[6a]HH){1|C<3>,1|O<2>}	S(C[5a]N[5a]2)(CCHH)	121.5640	0.000	1	121.5640	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CCHH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|C<4>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]S)(CCHH)	S(C[5a]N[5a]2)(CCHH)	122.0870	0.000	1	122.0870	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:2:2:	3:3:4:	3:4:	N[5a]-3:N[5a]-2:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC)	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CC[5]HH)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(SC){1|H<1>}	N[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CH3)	S(C[5a]N[5a]2)(CC[5]HH)	124.8730	0.000	1	124.8730	0.000	1	123.3524	6.367	12	121.9110	5.771	25	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	S(C[5a]C[5a]N[5a])2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|H<1>}	S(C[5a]C[5a]N[5a])2	125.7230	4.245	2	125.7230	18.024	2	125.7230	18.024	2	124.4197	8.373	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a])	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(SC[6a]){1|C<4>}	N[5a](C[5a]C[5a]S)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.1165	0.549	2	123.1165	0.302	2	123.1165	0.302	2	124.4197	8.373	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	S(C[5a]C[5a]N[5a])(CF3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|C<3>}	S(C[5a]C[5a]N[5a])(CF3)	122.8760	0.000	1	122.8760	0.000	1	122.6227	1.429	3	122.6227	1.429	3	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CC[5]CH)	S(C[5a]C[5a]N[5a])(CC3)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CC[5]CH){1|C<3>}	S(C[5a]C[5a]N[5a])(CC3)	123.6710	0.000	1	123.6710	0.000	1	122.6227	1.429	3	122.6227	1.429	3	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:2:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC)	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CC[6a]2H)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(SC){2|C<3>}	N[5a](C[5a]C[5a]S)(N[5a]N[5a])(CC[6a]2H){1|C<3>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	121.3210	0.000	1	121.3210	0.000	1	122.6227	1.429	3	122.6227	1.429	3	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(SC[6a]){2|C<3>}	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>}	S(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.5870	0.000	1	124.5870	0.000	1	124.5870	0.000	1	124.5870	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(CCHH)	124.4580	0.000	1	124.4580	0.000	1	124.1540	0.185	2	122.7382	11.082	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	123.8500	0.000	1	123.8500	0.000	1	124.1540	0.185	2	122.7382	11.082	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)	118.1290	0.000	1	118.1290	0.000	1	118.1290	0.000	1	122.7382	11.082	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(SC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|H<1>}	S(C[5a]C[5a]N[5a])(CCHH)	126.5690	0.000	1	126.5690	0.000	1	123.6270	17.311	2	122.7382	11.082	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC)	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]S[5a]C)(N[5a]C[5a]H)(SC){1|O<1>}	N[5a](C[5a]C[5a]S)(C[5a]S[5a]O)(H){1|C<4>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	120.6850	0.000	1	120.6850	0.000	1	123.6270	17.311	2	122.7382	11.082	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a])	N[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a])	S(C[5a]C[5a]N[5a])(C[5a]N[5a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a]){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])(C[5a]N[5a]2)	125.1520	0.000	1	125.1520	0.000	1	123.8847	1.381	4	123.8847	1.381	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a])	N[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a])	S(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(SC[5a]){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	S(C[5a]C[5a]N[5a])2	123.9150	0.880	2	123.9150	0.774	2	123.8847	1.381	4	123.8847	1.381	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a])	N[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a])	S(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a]){2|C<3>}	N[5a](C[5a]C[5a]S)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	S(C[5a]C[5a]N[5a])2	122.5570	0.000	1	122.5570	0.000	1	123.8847	1.381	4	123.8847	1.381	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:3:	3:2:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]N[5a])(CN)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,6|C<3>}	S(C[5a]C[5a]N[5a])(CN)	122.3040	0.000	1	122.3040	0.000	1	122.3040	0.000	1	122.3040	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(SC)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]N[5a])(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(SC){1|H<1>,1|N<2>,4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a]N[5a])(CC[6a]N)	123.6270	0.000	1	123.6270	0.000	1	123.6270	0.000	1	123.6270	0.000	1	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(C[6a]N[6a]2)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(C[6a]N[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	122.9130	0.000	1	122.9130	0.000	1	122.9130	0.000	1	120.6178	9.872	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(SC){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	122.7180	0.044	2	122.7180	0.002	2	122.7180	0.002	2	120.6178	9.872	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<3>,1|F<1>,1|H<1>,3|C<3>}	S(C[5a]N[5a]2)(CH3)	115.9040	0.000	1	117.3700	4.298	2	117.3700	4.298	2	120.6178	9.872	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:3:	3:4:	N[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC)	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2)	S(C[5a]N[5a]2)(CH3)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(SC){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]N[5a]S)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,3|C<3>}	S(C[5a]N[5a]2)(CH3)	118.8360	0.000	1	117.3700	4.298	2	117.3700	4.298	2	120.6178	9.872	5	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:S-2:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3)	S(C[5a]C[5a]N[5a])(SC[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SS){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(SC[5a])	122.4515	0.439	2	122.4515	0.193	2	122.4515	0.193	2	122.8263	0.277	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:2:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(SS)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3)	S(C[5a]C[5a]N[5a])(SS)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(SS){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]O)(CH3){1|C<3>,1|C<4>}	S(C[5a]C[5a]N[5a])(SS)	123.2010	0.277	2	123.2010	0.077	2	123.2010	0.077	2	122.8263	0.277	4	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CCHH)	118.7040	0.000	1	118.7040	0.000	1	121.0490	10.998	2	122.0449	4.191	7	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(CC[6a]HH)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC){1|C<3>,1|N<2>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(CC[6a]HH){1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	123.3940	0.000	1	123.3940	0.000	1	121.0490	10.998	2	122.0449	4.191	7	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC)	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CC[6a]HH)	S(C[5a]C[5a]N[5a])(CCHH)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(SC){1|H<1>}	N[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CC[6a]HH){1|N<3>}	S(C[5a]C[5a]N[5a])(CCHH)	122.0170	0.000	1	122.0170	0.000	1	122.0170	0.000	1	122.0449	4.191	7	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC)	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(PN[5a]2Cr)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]C[5a]S)(PN[5a]2Cr){2|H<1>}	S(C[5a]C[5a]N[5a])(CH3)	121.7447	1.297	3	121.7447	1.683	3	121.7447	1.683	3	122.0449	4.191	7	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP2	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:4:	N[5a]-3:C[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C-4:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC)	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(C[5]C[5]2H)	S(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]S)(C[5]C[5]2H){2|C<3>,2|C<4>,5|H<1>}	S(C[5a]C[5a]N[5a])(CC[6a]HH)	124.9650	0.000	1	124.9650	0.000	1	124.9650	0.000	1	122.0449	4.191	7	122.7116	5.158	191	122.7249	5.358	218
727	813	909	0:SP2_SP2_SP3	C[5a]	N[5a]	S	3:3:2:	3:3:4:	3:4:	C[5a]-3:N[5a]-3:S-2:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO)	S(C[5a]C[5a]N[5a])(CH3)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(SC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	S(C[5a]C[5a]N[5a])(CH3)	124.6240	0.000	1	124.6240	0.000	1	124.6240	0.000	1	124.6240	0.000	1	124.6240	0.000	1	124.6240	0.000	1
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C)	N[6](C[5a,6]N[5a,6]2)(C[6]C[6a]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|C<4>,1|N<2>,4|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C){1|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]2)(C[6]C[6a]C[6]){1|H<1>,1|N<2>,5|C<3>}	129.9470	0.703	2	129.9470	0.494	2	129.9470	0.494	2	129.9470	0.494	2	129.4557	0.971	3	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-4:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)	N[6](C[5a,6]N[5a,6]2)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H){1|H<1>,6|C<3>}	N[6](C[5a,6]N[5a,6]2)(C[6]C[6]C){1|N<2>,2|C<3>,2|C<4>}	128.4730	0.000	1	128.4730	0.000	1	128.4730	0.000	1	128.4730	0.000	1	129.4557	0.971	3	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]H)(N[6]C[6]){3|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<3>,1|H<1>,1|O<2>,2|N<2>}	127.8800	0.000	1	127.8800	0.000	1	127.8800	0.000	1	127.8800	0.000	1	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]C[5,6]C[5a])(N[5a]N[5a]C)(N[6]C[6]){1|S<2>,2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<3>,1|N<2>,3|C<4>}	124.9430	0.000	1	124.9430	0.000	1	126.0025	3.217	10	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CCHH){1|H<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	125.3950	0.000	1	125.3950	0.000	1	126.0025	3.217	10	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CC[6a]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|N<3>,1|S<1>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CC[6a]HH){1|H<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|C<4>}	126.0600	0.000	1	126.0600	0.000	1	126.0025	3.217	10	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CH3)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]C)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|C<4>,1|N<3>,1|S<2>,2|C<2>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CH3){1|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]C){1|N<2>,2|C<3>,2|C<4>}	124.4720	0.000	1	124.4720	0.000	1	126.0025	3.217	10	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]S[6])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CH3)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]S[6]C)	C[5a,6](C[5a,6]C[5a]S[6])(N[5a]N[5a]C)(N[6]C[6]){1|C<2>,1|C<4>,1|S<2>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]S[6]C){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	122.1090	0.000	1	122.1090	0.000	1	126.0025	3.217	10	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]N[5a]C)(N[6]C[6]){1|H<1>,1|N<2>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<3>,2|C<4>,2|N<2>}	127.4092	0.128	5	127.4092	0.016	5	126.0025	3.217	10	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:2:4:	3:3:	N[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6])	N[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CH3)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]C)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,2|C<3>}	N[5a](C[5a,6]N[5a,6]N[6])(N[5a]C[5a])(CH3){1|N<2>,2|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]C){1|C<4>,1|N<2>,3|C<3>}	125.9710	0.000	1	125.9710	0.000	1	125.9710	0.000	1	125.9996	2.896	11	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6]C[5a,6]S[6])(N[5a]C[5a,6]H)(N[6]C[6,6a])	N[5a](C[5a,6]C[5a,6]N[6])2(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])	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>}	N[5a](C[5a,6]C[5a,6]N[6])2(H){2|C<3>,2|S<2>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a]){1|S<2>,2|H<1>,4|C<3>}	123.4495	0.209	2	123.4495	0.044	2	123.4495	0.044	2	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[6,6]N[5a])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6,6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6,6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.3440	0.000	1	126.3440	0.000	1	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	127.5830	0.000	1	126.9476	0.610	45	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	128.4280	0.000	1	126.9476	0.610	45	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	127.2110	0.071	2	126.9476	0.610	45	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<3>,2|C<3>,2|H<1>}	126.7250	0.000	1	126.9476	0.610	45	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|H<1>}	127.0488	0.793	28	126.9476	0.610	45	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<3>,2|C<3>,2|H<1>}	126.5097	0.636	12	126.9476	0.610	45	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]H)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	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>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(H){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|N<2>,2|C<3>,2|H<1>}	126.0660	0.038	2	126.0660	0.001	2	126.8983	0.609	48	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:1:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]H)(N[6]C[5a,6])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(H)	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])	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>}	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>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a]){1|H<1>,2|C<3>,3|N<2>}	127.1580	0.000	1	127.1580	0.000	1	127.1580	0.000	1	126.7681	1.033	51	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6])	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]){2|C<4>,2|H<1>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	123.9020	0.000	1	123.9020	0.000	1	124.7987	0.610	3	124.7987	0.610	3	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:2:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[6a]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O)	C[5a,6](C[5a,6]C[5a]C[6])(N[5a]C[6a]N[5a])(N[6]C[6]){1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[6a]C[6a]2)(N[5a]C[5a]){1|S<2>,2|H<1>,4|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]O){1|N<2>,4|C<3>}	125.2470	0.122	2	125.2470	0.015	2	124.7987	0.610	3	124.7987	0.610	3	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:3:	3:4:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a,6]-3:C[6]-4:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[6a])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CC){1|H<1>,1|N<2>,3|C<3>}	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	128.0750	0.000	1	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|C<3>,1|N<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|Rh<8>,1|C<4>,1|N<2>,2|C<3>}	128.1960	0.000	1	128.1960	0.000	1	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|H<1>,1|O<2>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCCH){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.3350	0.445	2	126.3350	0.198	2	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.2666	0.411	9	126.3413	0.142	12	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CCHH){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|N<2>,2|C<3>,2|C<4>}	126.5657	0.040	3	126.3413	0.142	12	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6]HH){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.5610	0.000	1	126.5610	0.000	1	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	125.3700	0.000	1	125.3700	0.000	1	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,2|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.1860	0.000	1	126.1860	0.000	1	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:C-4:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C)(N[6]C[6]){2|H<1>,3|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(CH3){1|H<1>,2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	125.1660	0.000	1	125.1660	0.000	1	126.3287	0.422	19	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C[5a,6]-3:C[6,6a]-3:	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CCHH)	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a])	C[5a,6](C[5a,6]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(N[6]C[6,6a]){1|C<4>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a,6]N[6])(CCHH){1|H<1>,1|N<3>,3|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6,6a]C[6,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	125.2200	0.000	1	125.2200	0.000	1	125.2200	0.000	1	126.2733	0.461	20	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:4:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5,5]O[5]H)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5,5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|N<2>,2|C<3>}	125.0060	0.000	1	125.0060	0.000	1	126.3659	0.872	9	126.3659	0.872	9	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:4:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|O<2>,2|N<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.8235	0.661	6	126.8235	0.436	6	126.3659	0.872	9	126.3659	0.872	9	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP2	C[5a,6]	N[5a]	N[6]	3:3:2:	3:4:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]N){1|C<4>,1|N<2>,2|C<3>}	125.6730	0.854	2	125.6730	0.730	2	126.3659	0.872	9	126.3659	0.872	9	126.5029	1.245	96	126.5924	1.485	99
727	813	914	0:SP2_SP2_SP3	C[5a,6]	N[5a]	N[6]	3:3:2:	3:4:3:	3:3:	C[5a,6]-3:N[5a]-3:N[6]-2:	C[5a,6]-3:C[5]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6])	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H)	C[5a,6](C[5a,6]N[5a]C[6])(N[5a]C[5a]C[5])(N[6]C[6]){1|C<4>,1|O<2>,2|N<3>,3|H<1>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	126.8420	0.000	1	126.8420	0.000	1	126.8420	0.000	1	126.8420	0.000	1	126.8420	0.000	1	126.8420	0.000	1
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5,5a,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5,5a,6]-3:C[5a,6a]-3:N[6]-2:	P[5,3x6]-6:C[5,5a]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-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])	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])	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a])	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>}	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>}	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a]){1|P<6>,6|C<3>}	124.3450	0.188	2	124.3450	0.035	2	124.3450	0.035	2	124.3450	0.035	2	124.3450	0.035	2	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](C[5a,6a]C[5a,6a]C[6,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	123.0700	0.075	2	123.0700	0.006	2	122.5463	0.355	12	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.1577	0.591	6	122.4415	0.360	10	122.5463	0.355	12	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6,6]C[5a,6]B[3x6])(N[6]C[5a,6]){1|N<2>,2|N<3>,2|O<2>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.8672	0.307	4	122.4415	0.360	10	122.5463	0.355	12	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6]N[6])2(B[3x6]N[5a,6,6]2C)	N[6](C[5a,6]N[5a,6,6]C[5a,6])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<3>,1|N<2>,2|N<3>,3|C<2>}	N[5a,6,6](C[5a,6]C[5a,6]N[6])2(B[3x6]N[5a,6,6]2C){2|C<2>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6])2{1|B<4>,2|C<2>,4|C<3>}	122.8520	0.469	10	122.8520	0.220	10	122.8520	0.220	10	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.9007	0.335	3	122.9158	0.177	12	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	123.1807	0.270	6	122.9158	0.177	12	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Br<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Br){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.4013	0.271	3	122.9158	0.177	12	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2C)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2C){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.7247	0.294	24	122.7247	0.087	24	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	123.1188	0.235	6	122.6899	0.193	62	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.6276	0.415	42	122.6899	0.193	62	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.0690	0.167	2	122.6899	0.193	62	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2Cl){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.7972	0.454	12	122.6899	0.193	62	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.3883	0.152	3	122.9844	0.174	19	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,2|F<1>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2F){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	123.0961	0.349	16	122.9844	0.174	19	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|F<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.9175	0.536	42	122.5949	0.223	373	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,1|N<2>,5|C<3>}	123.3240	0.000	1	122.5949	0.223	373	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|O<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.5516	0.447	330	122.5949	0.223	373	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2S)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,1|S<2>,2|N<3>,3|C<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2S){6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.6017	0.416	6	122.6017	0.173	6	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:B[3x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]N[6a])(N[6]C[5a,6]){1|O<2>,2|C<3>,2|N<2>,2|N<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(B[3x6]N[5a,6,6]2O){2|N<2>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,1|N<2>,5|C<3>}	123.5660	0.000	1	123.5660	0.000	1	122.6377	0.218	497	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	C[5a,6]-3:C[5a,6]-3:Ge[4x6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(Ge[4x6]N[5a,6,6]3)	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	N[5a,6,6](C[5a,6]C[5a,6a]N[6])2(Ge[4x6]N[5a,6,6]3){8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<4>,6|C<3>}	128.6122	1.838	4	128.6122	3.380	4	128.6122	3.380	4	122.6854	0.510	523	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	3:4:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:B[6,6]-4:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6,6](C[5a,6]C[5a,6]C[5a])(B[6,6]N[5a,6]O[6]F)(C[5a,6]C[5a]N[6])	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a])	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	N[5a,6,6](C[5a,6]C[5a,6]C[5a])(B[6,6]N[5a,6]O[6]F)(C[5a,6]C[5a]N[6]){1|H<1>,1|S<2>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	121.2440	0.000	1	121.2440	0.000	1	121.2440	0.000	1	121.2440	0.000	1	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5,6])	N[5a,6,6](B[3x6]N[5a,6,6]N[5,6,6]Cl)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5])	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5,6]){1|Cl<1>,1|C<4>,1|F<1>,1|N<2>,2|C<3>,2|N<3>}	N[5a,6,6](B[3x6]N[5a,6,6]N[5,6,6]Cl)(C[5a,6]C[5a,6a]N[6])2{6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5,6]N[5,6,6]C[5]){1|B<4>,3|C<4>,4|C<3>}	122.9235	0.016	2	122.9235	0.000	2	122.9235	0.000	2	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2C[5])(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|C<4>,1|H<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2C[5])(C[5a,6]C[5a,6a]N[6])2{1|Fe<10>,2|C<4>,6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.7310	0.411	12	122.7310	0.169	12	122.6710	0.185	26	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2N[5])(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,3|N<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2N[5])(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.6492	0.470	12	122.6492	0.221	12	122.6710	0.185	26	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]N[5,6,6]Cl)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Cl<1>,1|F<1>,1|N<2>,2|N<3>,3|C<3>}	N[5a,6,6](B[3x6]N[5a,6,6]N[5,6,6]Cl)(C[5a,6]C[5a,6a]N[6])2{6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|B<4>,6|C<3>}	122.4410	0.429	2	122.4410	0.184	2	122.6710	0.185	26	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{1|C<4>,5|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,1|C<4>,5|C<3>}	122.6030	0.000	1	122.6343	0.443	12	122.6668	0.312	18	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{2|C<4>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,1|C<4>,5|C<3>}	122.3220	0.000	1	122.6343	0.443	12	122.6668	0.312	18	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|N<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{2|C<4>,4|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,2|C<4>,4|C<3>}	122.5969	0.733	9	122.6343	0.443	12	122.6668	0.312	18	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C)(N[6]C[5a,6]){1|N<2>,1|O<2>,2|C<3>,2|N<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{1|C<4>,5|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,2|C<4>,4|C<3>}	123.3150	0.000	1	122.6343	0.443	12	122.6668	0.312	18	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6,6]-3:C[5a]-3:N[6]-2:	B[3x6]-4:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a])2	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<2>,1|O<2>,2|N<3>,4|C<3>}	N[5a,6,6](B[3x6]N[5a,6,6]2O)(C[5a,6]C[5a]N[6])2{6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])2{1|B<4>,6|C<3>}	122.7318	0.276	6	122.7318	0.076	6	122.6668	0.312	18	122.6803	0.223	46	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	5:3:3:	3:3:	N[5a,6,6]-3:C[5a,5a]-3:N[6]-2:	Ga[4x6]-5:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6])	N[5a,6,6](Ga[4x6]N[5a,6,6]3Cl)(C[5a,6]C[5a,5a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,5a])2	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[5a,5a]C[5a,5a]N[5a])(N[6]C[5a,6]){1|Cl<1>,1|C<3>,1|S<2>,2|N<2>,3|N<3>}	N[5a,6,6](Ga[4x6]N[5a,6,6]3Cl)(C[5a,6]C[5a,5a]N[6])2{2|N<2>,6|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,5a])2{1|Ga<5>,2|N<2>,4|C<3>}	128.3231	0.512	15	128.3231	0.262	15	128.3231	0.262	15	128.3270	0.236	17	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	5:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	In[4x6]-5:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|In<5>,6|C<3>}	128.3560	0.320	2	128.3560	0.102	2	128.3560	0.102	2	128.3270	0.236	17	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|C<2>,1|H<1>,1|N<2>,2|C<3>,2|I<1>,3|N<3>}	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6]){1|Ge<6>,6|C<3>}	128.5120	0.000	1	128.1965	0.199	2	128.1965	0.199	2	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6]-3:N[6]-2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6]C[5a,6]C[6])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6]){1|Ge<6>,6|C<3>}	127.8810	0.000	1	128.1965	0.199	2	128.1965	0.199	2	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	N[5a,6,6](Ge[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<6>,6|C<3>}	127.7175	0.365	4	127.7175	0.133	4	127.9658	0.386	14	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6])	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6]){1|Ge<6>,6|C<3>}	128.0475	0.391	2	128.0475	0.153	2	127.9658	0.386	14	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,2|I<1>,3|C<3>,3|N<3>}	N[5a,6,6](Ge[4x6]N[5a,6,6]3II)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<6>,6|C<3>}	127.8840	0.719	4	127.8840	0.517	4	127.9658	0.386	14	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Ge[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Ge[4x6]N[5a,6,6]3N[6]2)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<2>,3|C<3>,5|N<3>}	N[5a,6,6](Ge[4x6]N[5a,6,6]3N[6]2)(C[5a,6]C[5a,6a]N[6])2{12|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Ge<6>,6|C<3>}	128.2550	0.874	4	128.2550	0.763	4	127.9658	0.386	14	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-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])	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	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a])	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>}	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>}	N[6](C[5a,6]N[5,5a,6]C[5a,6a])(C[5a,6]N[5a,6,6]C[5a,6a]){1|P<6>,6|C<3>}	127.7890	0.000	1	127.7890	0.000	1	126.7567	1.024	3	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	P[5,3x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-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])	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	N[6](C[5a,6]N[5a,6,6]C[5a,6a])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]){1|H<1>,1|N<2>,2|O<2>,3|C<3>,3|N<3>}	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>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|P<6>,6|C<3>}	126.2405	0.671	2	126.2405	0.450	2	126.7567	1.024	3	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	N[5a,6,6](Si[4x6]N[5a,6,6]3Cl2)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Si<6>,6|C<3>}	127.8485	0.057	4	127.8485	0.003	4	127.7586	0.364	107	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(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>}	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Si<6>,6|C<3>}	127.7773	0.611	99	127.7552	0.378	103	127.7586	0.364	107	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	6:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	Si[4x6]-6:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<2>,1|S<2>,2|O<2>,3|C<3>,3|N<3>}	N[5a,6,6](Si[4x6]N[5a,6,6]3OO)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|Si<6>,6|C<3>}	127.2083	0.501	4	127.7552	0.378	103	127.7586	0.364	107	127.7648	0.399	126	123.7152	4.730	713	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:2:2:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|H<1>}	N[5a,6](C[5a,6]N[5a]N[6])(N[5a]C[5a])(C[6]C[6]){1|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	119.9740	0.000	1	119.9740	0.000	1	119.9740	0.000	1	121.6525	5.635	2	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:2:2:	3:3:	N[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6]-3:N[6]-2:N[5a]-2:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a])	N[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a])	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a])	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[5a,6](C[5a,6]N[5a]N[6])(N[6]C[5a,6])(N[5a]N[5a]){2|C<3>}	N[6](C[5a,6]C[5a,6]N[5a])(C[5a,6]N[5a,6]N[5a]){1|H<1>,2|C<3>,3|N<2>}	123.3310	0.000	1	123.3310	0.000	1	123.3310	0.000	1	121.6525	5.635	2	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:2:	3:2:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:N[6]-2:	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6])	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[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){1|H<1>,2|N<2>}	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]){1|C<3>,1|N<3>,2|N<2>}	121.5510	0.000	1	121.3095	0.117	2	121.3095	0.117	2	122.1087	1.974	3	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:2:	3:2:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:N[6]-2:	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6])	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[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){1|N<2>,2|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	121.0680	0.000	1	121.3095	0.117	2	121.3095	0.117	2	122.1087	1.974	3	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:2:	3:2:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[6,6a]-3:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:N[6]-2:	C[5a,6](N[5a,6]C[6,6a]N[5a])(N[5a]C[5a])(N[6]N[6])	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6,6a])	C[5a,6](N[5a,6]C[6,6a]N[5a])(N[5a]C[5a])(N[6]N[6]){1|H<1>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6,6a]){1|N<2>,3|C<3>}	123.7070	0.000	1	123.7070	0.000	1	123.7070	0.000	1	122.1087	1.974	3	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:2:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:N[6]-3:	C[5a,6](N[5a,6]C[5a]N[6])(N[5a]N[5a])(N[6]N[6])	N[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6])	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]O)	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[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]N)(N[6]C[6]){2|N<3>}	N[6](C[5a,6]N[5a,6]N[5a])(N[6]C[6]O){1|C<3>,1|N<3>,2|N<2>}	122.4440	0.000	1	122.4440	0.000	1	122.4440	0.000	1	122.4440	0.000	1	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a]N[5a,6])(N[6]C[6]){1|N<2>,2|C<3>,2|C<4>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[5a,6]N[5a]N[6])(C[6]C[6]C){1|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6]C){1|H<1>,1|N<3>,2|C<3>}	122.2045	0.619	2	122.2045	0.383	2	122.2045	0.383	2	123.1860	8.092	4	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]N[6]N)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](N[5a,6]C[5a,6a]C[6])(N[5a]C[5a,6a])(N[6]C[6]){1|N<2>,2|C<3>,2|N<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a]N[6])(C[6]N[6]N){1|H<1>,4|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]N[6]N){4|C<3>}	121.0020	0.000	1	121.0020	0.000	1	121.0020	0.000	1	123.1860	8.092	4	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:3:	3:3:	N[5a,6]-3:O[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(N[6]C[6])	N[5a,6](C[5a,6]O[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]C)	N[6](C[5a,6]N[5a,6]O[5a])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(O[5a]C[5a])(N[6]C[6]){1|H<1>,2|C<3>,2|C<4>}	N[5a,6](C[5a,6]O[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]C){1|H<1>,2|C<3>}	N[6](C[5a,6]N[5a,6]O[5a])(C[6]C[6]C){1|H<1>,3|C<3>}	127.3330	0.000	1	127.3330	0.000	1	127.3330	0.000	1	123.1860	8.092	4	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:3:	4:3:	N[5a,6]-3:N[6]-2:S[5a]-2:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5,6]-4:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a])	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H)	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5a,6]N[5a,6]S[5a])	C[5a,6](N[5a,6]C[5a]N[6])(N[6]C[5,6])(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(N[6]C[5,6]H){1|C<4>,1|N<3>,2|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5a,6]N[5a,6]S[5a]){1|C<4>,2|N<3>,6|C<3>}	128.0800	0.290	2	128.0800	0.084	2	128.0800	0.084	2	128.0800	0.084	2	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:3:4:	3:4:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a,6]-3:C[6]-4:	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH)	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5a,6](C[5a,6]S[5a]N[6])(C[5a]C[5a]O)(C[6]C[6]HH){1|C<3>,1|C<4>,2|H<1>}	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	128.4425	0.021	2	128.4425	0.000	2	128.4425	0.000	2	128.4425	0.000	2	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:4:2:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6])	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){2|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6a]C[6]H)(N[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6a]C[6]){1|C<2>,1|C<4>,1|N<2>,3|C<3>}	121.5320	0.000	1	121.5320	0.000	1	123.0920	1.895	3	123.0920	1.895	3	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:4:2:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[5a,6]-3:C[6]-4:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6])	N[5a,6](C[5a,6]N[5a]N[6])(C[6]N[6]CC)(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6]N[6]N)	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6]){1|C<3>,2|C<4>,2|N<3>}	N[5a,6](C[5a,6]N[5a]N[6])(C[6]N[6]CC)(N[5a]C[5a]){1|H<1>,2|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]N[6]N){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	123.8720	0.373	2	123.8720	0.139	2	123.0920	1.895	3	123.0920	1.895	3	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	3:4:3:	3:3:	N[5a,6]-3:S[5a]-2:N[6]-2:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6])	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O)	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a]C[6])(S[5a]C[5a])(N[6]C[6]){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]O){5|C<3>}	N[6](C[5a,6]N[5a,6]S[5a])(C[6]C[6]C){1|C<4>,3|C<3>}	126.5695	0.392	21	126.5695	0.153	21	126.5695	0.153	21	126.5695	0.153	21	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:2:2:	4:3:2:	3:3:	N[5a,6]-3:N[5a]-2:N[6]-2:	C[6]-4:C[5a,6]-3:N[5a]-2:	C[5a,6]-3:C[6,6]-3:	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6,6])	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a])	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6a]C[6,6])	C[5a,6](N[5a,6]N[5a]C[6])(N[5a]C[5a])(N[6]C[6,6]){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[6]C[6,6]C[6a]H)(C[5a,6]N[5a]N[6])(N[5a]C[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6,6]C[6,6a]C[6,6]){1|N<2>,1|O<2>,2|C<4>,3|C<3>}	123.3960	0.000	1	123.3960	0.000	1	123.3960	0.000	1	123.3960	0.000	1	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:2:3:	3:3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:N[5a]-2:C[6]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(N[5a]C[5a,6])(C[6]C[6]C)	N[6](C[5a,6]N[5a,6]2)(C[6]C[6]C)	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(N[5a]C[5a,6])(C[6]C[6]C){1|C<3>,1|N<3>,2|C<4>}	N[6](C[5a,6]N[5a,6]2)(C[6]C[6]C){1|N<2>,2|C<3>,2|C<4>}	126.0190	0.000	1	126.0190	0.000	1	126.0190	0.000	1	126.0190	0.000	1	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:2:	3:3:	N[5a,6]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[6]-3:N[5a]-2:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6])	N[5a,6](C[5a,6]N[5a,6]N[6])(C[6]C[6a]C[6])(N[5a]C[5a,6])	N[6](C[5a,6]N[5a,6]2)(C[6]C[6a]C[6])	C[5a,6](N[5a,6]C[5a,6]C[6])(N[5a,6]N[5a]C[6])(N[6]C[6]){1|C<4>,1|N<2>,4|C<3>}	N[5a,6](C[5a,6]N[5a,6]N[6])(C[6]C[6a]C[6])(N[5a]C[5a,6]){1|H<1>,1|N<2>,4|C<3>}	N[6](C[5a,6]N[5a,6]2)(C[6]C[6a]C[6]){1|H<1>,1|N<2>,5|C<3>}	123.4115	0.289	2	123.4115	0.084	2	123.4115	0.084	2	123.4115	0.084	2	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:3:	3:3:	N[5a,6]-3:N[5a]-3:N[6]-2:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-3:	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6])	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]N)	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]C)	C[5a,6](N[5a,6]C[6,6a]C[5a])(N[5a]N[5a]C)(N[6]C[6]){1|C<4>,1|N<2>,2|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]N[6])(C[5a]N[5a]N){1|C<4>,1|H<1>,3|C<3>}	N[6](C[5a,6]N[5a,6]N[5a])(C[6]C[6,6a]C){1|C<4>,1|N<2>,3|C<3>}	127.1300	0.000	1	127.1300	0.000	1	127.1300	0.000	1	127.1300	0.000	1	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a])	C[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	122.8950	0.000	1	122.8950	0.000	1	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]CF)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|C<2>,1|F<1>,1|H<1>,1|N<3>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]CF){1|N<3>,5|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	124.5815	0.091	2	124.5815	0.008	2	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[5a])(B[6]N[5a,6]FF){1|S<2>,5|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	124.8925	0.245	2	124.8925	0.060	2	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]C[6a]2)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,6|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]C[6a]2){10|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	124.5495	0.462	2	124.5495	0.213	2	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]Cl2)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){2|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]Cl2){6|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	124.4045	0.313	2	124.4045	0.098	2	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,6|C<3>}	124.9190	0.928	2	124.9190	0.861	2	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])2	C[5a,6](C[5a,6a]C[5a,6a]N[6a])(N[5a,6]C[5a]B[6])(N[6]C[5a,6]){1|N<2>,1|N<3>,2|F<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6a]N[6])(C[5a]C[5a,6a]C[6a])(B[6]N[5a,6]FF){2|N<2>,4|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])2{1|B<4>,2|N<2>,4|C<3>}	125.2800	0.000	1	125.2800	0.000	1	124.5724	0.460	12	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:C[5,6]-3:	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[5,6])	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[5,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5])	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[5,6]){1|H<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[5,6]FF){1|H<1>,5|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5,6]N[5,6]S[5]){1|B<4>,5|C<3>}	125.2593	0.394	3	125.2593	0.155	3	125.2593	0.155	3	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:N[5a,6]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:C[6,6]-3:	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[6,6])	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[6,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6]N[6,6]C[6])	C[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a,6]C[5a,6a]B[6])(N[6]C[6,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a,6]C[5a,6a]N[6])(B[6]N[6,6]FF){1|H<1>,5|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[6,6]N[6,6]C[6]){1|B<4>,1|H<1>,5|C<3>}	125.5725	0.483	2	125.5725	0.233	2	125.5725	0.233	2	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6])(B[6]N[5a,6]FF)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6]){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6])(B[6]N[5a,6]FF){1|Br<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	125.0400	0.000	1	125.0400	0.000	1	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6])(N[6]C[5a,6]){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|Br<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	123.3760	0.000	1	123.3760	0.000	1	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|C<2>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC){1|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	124.1450	0.127	2	123.9258	0.182	6	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,6|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]CC){1|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	123.8162	0.499	4	123.9258	0.182	6	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a])	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	N[6](C[5a,6]C[5a,6a]N[5a,6])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	124.4480	0.000	1	124.4480	0.000	1	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){1|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	124.2290	0.578	13	124.2795	0.287	16	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(C[5a]C[5a]C[6a])(B[6]N[5a,6]FF){6|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	124.4983	0.250	3	124.2795	0.287	16	124.1956	0.301	25	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|N<3>,2|F<1>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF){6|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	124.8145	0.247	2	124.8145	0.061	2	124.8145	0.061	2	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:3:4:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6a]-3:C[5a,6]-3:B[6]-4:	C[5a,6]-3:C[6,6]-3:	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[6,6])	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(B[6]N[6,6]FF)	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6]N[6,6]C[6])	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]C[6a])(N[6]C[6,6]){1|N<3>,2|F<1>,5|C<3>}	N[5a,6](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]C[5a]N[6])(B[6]N[6,6]FF){1|H<1>,5|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6,6]N[6,6]C[6]){1|B<4>,1|O<2>,5|C<3>}	125.5525	0.281	2	125.5525	0.079	2	125.5525	0.079	2	124.5091	0.484	46	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	3:4:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2)	N[6](C[5a,6]N[5a,6]C[5a])2	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N[5a,6](C[5a,6]C[5a]N[6])(B[6]N[5a,6]FF)(C[5a]C[5a]2){1|H<1>,1|S<2>,4|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])2{1|B<4>,6|C<3>}	123.8170	0.200	3	123.8170	0.040	3	123.8170	0.040	3	123.8170	0.040	3	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	4:3:3:	3:3:	N[5a,6]-3:C[5a]-3:N[6]-2:	B[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6]B[6,6]C[5a])(C[5a]C[5a]C[6a])(N[6]C[5a,6])	N[5a,6](B[6,6]N[5a,6,6]O[6]F)(C[5a,6]C[5a]N[6])(C[5a]C[5a]2)	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a])	C[5a,6](N[5a,6]B[6,6]C[5a])(C[5a]C[5a]C[6a])(N[6]C[5a,6]){1|F<1>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	N[5a,6](B[6,6]N[5a,6,6]O[6]F)(C[5a,6]C[5a]N[6])(C[5a]C[5a]2){1|H<1>,1|S<2>,5|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a])(C[5a,6]N[5a,6]C[5a]){1|B<4>,6|C<3>}	125.0010	0.000	1	125.0010	0.000	1	125.0010	0.000	1	125.0010	0.000	1	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP2	C[5a,6]	N[5a,6]	N[6]	3:3:2:	4:3:3:	3:4:	N[5a,6]-3:C[5a]-3:N[6]-2:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a,6]-3:C[6]-4:	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6])	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H)	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]N[5a]C)(N[6]C[6]){1|N<2>,2|C<4>,3|H<1>}	N[5a,6](C[5,6]C[5,6]N[5]H)(C[5a,6]C[5a]N[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	N[6](C[5a,6]N[5a,6]C[5a])(C[6]C[5,6]CH){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	120.0485	0.322	4	120.0485	0.103	4	120.0485	0.103	4	120.0485	0.103	4	124.6653	3.659	97	123.8302	4.681	812
727	813	914	6:SP2_SP2_SP3	C[5a,6]	N[5a,6,6]	N[6]	3:3:2:	5:3:3:	3:3:	N[5a,6,6]-3:C[5a,6a]-3:N[6]-2:	In[4x6]-5:C[5a,6]-3:C[5a,6]-3:	C[5a,6]-3:C[5a,6]-3:	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6])	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[5a,6a]C[5a,6a]C[6a])(N[6]C[5a,6]){1|Fe<8>,1|H<1>,1|N<2>,3|C<3>,3|N<3>}	N[5a,6,6](In[4x6]N[5a,6,6]3Fe)(C[5a,6]C[5a,6a]N[6])2{8|C<3>}	N[6](C[5a,6]N[5a,6,6]C[5a,6a])2{1|In<5>,6|C<3>}	127.6523	0.238	6	127.6523	0.057	6	127.6523	0.057	6	127.6523	0.057	6	127.6523	0.057	6	127.6523	0.057	6
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	Se	3:3:2:	3:3:3:	3:2:	N[5a,6a]-3:C[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:Se-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	Se(C[5a]N[5a,6a]C[5a])(SeC[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeSe){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){2|C<3>,2|H<1>}	Se(C[5a]N[5a,6a]C[5a])(SeC[5a])	122.6095	0.556	2	122.6095	0.310	2	122.6095	0.310	2	122.6095	0.310	2	122.1823	0.246	6	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a,6a]	Se	3:3:2:	3:3:3:	3:3:	N[5a,6a]-3:C[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H)	Se(C[5a]N[5a,6a]C[5a])2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(SeC[5a]){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]Se)(C[6a]C[6a]H){2|C<3>,2|H<1>}	Se(C[5a]N[5a,6a]C[5a])2	121.9688	0.352	4	121.9688	0.124	4	121.9688	0.124	4	121.9688	0.124	4	122.1823	0.246	6	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a]	Se	3:2:2:	3:2:1:	3:4:	N[5a]-3:N[5a]-2:Se-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(SeC)	N[5a](C[5a]N[5a]Se)(N[5a]N[5a])(H)	Se(C[5a]N[5a]2)(CC[5a]HH)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(SeC)	N[5a](C[5a]N[5a]Se)(N[5a]N[5a])(H)	Se(C[5a]N[5a]2)(CC[5a]HH)	124.8980	0.000	1	124.8980	0.000	1	124.8980	0.000	1	124.8980	0.000	1	124.6088	3.072	8	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a]	Se	3:2:2:	3:3:3:	3:2:	N[5a]-3:N[5a]-2:Se-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:Se-2:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SeSe)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(C[6a]C[6a]2)	Se(C[5a]N[5a]2)(SeC[5a])	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(SeSe){2|C<3>,2|H<1>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|C<4>}	Se(C[5a]N[5a]2)(SeC[5a])	124.5600	0.096	2	124.5600	0.009	2	124.5600	0.009	2	124.5600	0.009	2	124.6088	3.072	8	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a]	Se	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:Se-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:Se-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SeSe)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3)	Se(C[5a]N[5a]2)(SeC[5])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SeSe){2|H<1>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3){1|H<1>}	Se(C[5a]N[5a]2)(SeC[5])	125.8765	0.885	2	125.8765	0.783	2	125.5557	0.700	3	125.5557	0.700	3	124.6088	3.072	8	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a]	Se	3:2:2:	3:3:4:	3:2:	N[5a]-3:N[5a]-2:Se-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:Se-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SeSe)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3)	Se(C[5a]N[5a]2)(SeC[5a])	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(SeSe){2|H<1>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]H)(CH3){1|H<1>}	Se(C[5a]N[5a]2)(SeC[5a])	124.9140	0.000	1	124.9140	0.000	1	125.5557	0.700	3	125.5557	0.700	3	124.6088	3.072	8	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a]	Se	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:N[5a]-3:Se-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(SeC[6a])	N[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2)	Se(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(SeC[6a]){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	Se(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	125.6140	0.000	1	125.6140	0.000	1	125.6140	0.000	1	125.6140	0.000	1	124.6088	3.072	8	123.5689	3.301	14
727	813	921	0:SP2_SP2_SP3	C[5a]	N[5a]	Se	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:Se-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Se)(H)	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(SeC){2|C<3>}	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>}	Se(C[5a]C[5a]N[5a])(CC[6a]HH)	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	120.5710	0.000	1	124.6088	3.072	8	123.5689	3.301	14
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5,5a]	Br	3:3:1:	3:3:4:	3:	N[5,5a]-3:C[5a]-3:Br-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH)	Br(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br){2|H<1>,3|C<4>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	Br(C[5a]N[5,5a]C[5a])	120.6810	0.000	1	122.0225	3.599	2	122.0225	3.599	2	122.0225	3.599	2	122.0225	3.599	2	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5,5a]	Br	3:3:1:	3:3:4:	3:	N[5,5a]-3:C[5a]-3:Br-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH)	Br(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]Br)(Br){2|H<1>,3|C<4>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]Br)(C[5]C[5]CH){1|Br<1>,1|O<2>,2|C<4>,2|H<1>}	Br(C[5a]N[5,5a]C[5a])	123.3640	0.000	1	122.0225	3.599	2	122.0225	3.599	2	122.0225	3.599	2	122.0225	3.599	2	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,5a]	Br	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:Br-1:	C[5a,5a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)	Br(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6])(C[5a]C[6a]N[5a])(Br){1|C<4>,1|S<2>,3|C<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br){1|C<3>,2|C<4>,2|H<1>}	Br(C[5a]N[5a,5a]C[5a])	121.9630	0.000	1	121.9630	0.000	1	121.9630	0.000	1	121.9425	0.001	2	121.9425	0.001	2	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,5a]	Br	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br)	Br(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(Br){1|S<2>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]Br){1|H<1>,3|C<3>}	Br(C[5a]N[5a,5a]C[5a])	121.9220	0.000	1	121.9220	0.000	1	121.9220	0.000	1	121.9425	0.001	2	121.9425	0.001	2	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:3:2:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:N[6]-2:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br)	N[5a,6](C[5a,6]C[3,6]N[5a])(C[5a]C[5a]Br)(N[6]C[6])	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	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>}	Br(C[5a]N[5a,6]C[5a])	121.7220	1.462	2	121.7220	2.138	2	121.7220	2.138	2	121.7220	2.138	2	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br){1|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)(C[6]C[6]CH){1|N<3>,1|O<1>,1|O<2>,3|H<1>}	Br(C[5a]N[5a,6]C[5a])	120.4980	0.235	3	120.4980	0.055	3	120.4980	0.055	3	120.4980	0.055	3	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){2|Br<1>,3|C<3>}	Br(C[5a]N[5a,6]C[5a])	123.1960	0.561	6	122.9975	0.623	16	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,1|H<1>,3|C<3>}	Br(C[5a]N[5a,6]C[5a])	122.8703	0.961	9	122.9975	0.623	16	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|N<3>,2|C<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,1|H<1>,3|C<3>}	Br(C[5a]N[5a,6]C[5a])	122.9510	0.000	1	122.9975	0.623	16	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[6,6]FF)(C[5a]C[5a]Br){2|Br<1>,1|C<3>,1|H<1>,1|N<3>}	Br(C[5a]N[5a,6]C[5a])	122.0970	0.000	1	122.0970	0.000	1	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(Br){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|H<1>,2|C<3>,2|C<4>}	Br(C[5a]N[5a,6]C[5a])	121.5580	0.355	2	121.5580	0.126	2	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(Br){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|Br<1>,2|Cl<1>,2|C<3>}	Br(C[5a]N[5a,6]C[5a])	123.7785	0.723	2	123.7785	0.523	2	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){2|H<1>,3|C<3>}	Br(C[5a]N[5a,6]C[5a])	122.3714	0.692	5	121.8657	1.069	7	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br){1|C<3>,1|N<3>,1|O<2>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]Br){1|O<2>,2|C<3>,2|H<1>}	Br(C[5a]N[5a,6]C[5a])	120.6015	0.152	2	121.8657	1.069	7	122.6354	1.033	28	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	3:4:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HN)(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	Br(C[5a]N[5a,6]C[5a])	122.7590	0.000	1	122.7590	0.000	1	122.7590	0.000	1	122.6396	0.996	29	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	4:3:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,5,6]N[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N[5a,6](C[5,6]C[5,5,6]N[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>}	Br(C[5a]N[5a,6]C[5a])	124.4320	0.000	2	124.4320	0.000	2	122.7951	3.139	9	122.7951	3.139	9	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	4:3:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[5a,6](C[5,6]C[5,5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	Br(C[5a]N[5a,6]C[5a])	123.5620	0.000	1	123.5620	0.000	1	122.7951	3.139	9	122.7951	3.139	9	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	4:3:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	Br(C[5a]N[5a,6]C[5a])	122.1150	0.000	1	122.1150	0.000	1	122.7951	3.139	9	122.7951	3.139	9	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	4:3:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br)	N[5a,6](C[5,6]C[5,6]C[5]N[5])(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<2>,3|C<3>}	N[5a,6](C[5,6]C[5,6]C[5]N[5])(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|Br<1>,1|H<1>,1|N<2>,1|O<1>,2|C<3>,2|N<3>}	Br(C[5a]N[5a,6]C[5a])	124.3320	0.109	2	124.3320	0.012	2	122.7951	3.139	9	122.7951	3.139	9	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6]	Br	3:3:1:	4:3:3:	3:	N[5a,6]-3:C[5a]-3:Br-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br)	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br)	Br(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br){1|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]Br){1|N<3>,1|O<1>,2|C<4>,5|H<1>}	Br(C[5a]N[5a,6]C[5a])	120.6503	0.290	3	120.6503	0.084	3	122.7951	3.139	9	122.7951	3.139	9	122.4801	1.662	43	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a,6a]	Br	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:Br-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]N)(C[5a]C[5a]Br)	Br(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(Br){1|H<1>,1|N<3>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5,6a]N)(C[5a]C[5a]Br){1|Br<1>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	Br(C[5a]N[5a,6a]C[5a])	125.9305	0.745	4	125.9305	0.555	4	125.9305	0.555	4	125.9305	0.555	4	125.9305	0.555	4	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:2:1:	3:2:4:	3:	N[5a]-3:N[5a]-2:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]N[5a]Br)(N[5a]C[5a])(CBrCH)	Br(C[5a]N[5a]2)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(Br){1|H<1>}	N[5a](C[5a]N[5a]Br)(N[5a]C[5a])(CBrCH){1|H<1>}	Br(C[5a]N[5a]2)	122.8450	0.000	1	122.8450	0.000	1	122.8450	0.000	1	122.8450	0.000	1	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:2:1:	3:3:1:	3:	N[5a]-3:N[5a]-2:Br-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H)	Br(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(Br){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(H){1|O<1>,2|N<3>}	Br(C[5a]N[5a]2)	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	120.5720	0.000	1	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:2:1:	3:3:3:	3:	N[5a]-3:N[5a]-2:Br-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(Br)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]Br)(C[5a]N[5a]S)	Br(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(Br){1|S<2>,2|C<3>}	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]Br)(C[5a]N[5a]S){1|H<1>,3|C<3>}	Br(C[5a]N[5a]2)	122.4645	1.275	4	122.4645	1.625	4	122.4645	1.625	4	122.4645	1.625	4	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:2:1:	3:3:4:	3:	N[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CCHH)	Br(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CCHH){1|Br<1>}	Br(C[5a]N[5a]2)	123.6997	1.889	3	123.6997	3.570	3	123.2299	1.730	7	123.2299	1.730	7	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:2:1:	3:3:4:	3:	N[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CH3)	Br(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CH3){1|Br<1>}	Br(C[5a]N[5a]2)	122.2770	0.781	2	122.2770	0.609	2	123.2299	1.730	7	123.2299	1.730	7	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:2:1:	3:3:4:	3:	N[5a]-3:N[5a]-2:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br)	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3)	Br(C[5a]N[5a]2)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(Br){2|H<1>}	N[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(CC3){1|H<1>}	Br(C[5a]N[5a]2)	123.4780	0.170	2	123.4780	0.029	2	123.2299	1.730	7	123.2299	1.730	7	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(BN[5]2H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(Br){1|Br<1>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(BN[5]2H){2|Br<1>}	Br(C[5a]C[5a]N[5a])	122.9990	0.000	1	122.9990	0.000	1	122.9990	0.000	1	123.6411	2.610	11	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(CHHN)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(Br){1|Br<1>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(CHHN){2|Br<1>}	Br(C[5a]C[5a]N[5a])	123.4547	0.226	3	123.4547	0.051	3	122.7200	2.193	4	123.6411	2.610	11	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CC[6a]CH)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(Br){2|C<3>}	N[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CC[6a]CH){1|C<3>}	Br(C[5a]C[5a]N[5a])	120.5160	0.000	1	120.5160	0.000	1	122.7200	2.193	4	123.6411	2.610	11	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br)	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(PN[5a]2O)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]P)(Br){1|Br<1>}	N[5a](C[5a]C[5a]Br)(N[5a]C[5a])(PN[5a]2O){2|Br<1>}	Br(C[5a]C[5a]N[5a])	124.3622	1.587	6	124.3622	2.520	6	124.3622	2.520	6	123.6411	2.610	11	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(Br){2|C<3>}	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>}	Br(C[5a]C[5a]N[5a])	119.9290	0.000	1	119.9290	0.000	1	119.9290	0.000	1	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(H){2|Br<1>,1|C<3>,1|N<3>}	Br(C[5a]C[5a]N[5a])	122.5850	0.000	1	122.5850	0.000	1	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	Br(C[5a]C[5a]N[5a])	122.0066	0.372	5	122.2280	1.321	20	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|Br<1>,1|C<4>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	Br(C[5a]C[5a]N[5a])	122.1475	0.248	6	122.2280	1.321	20	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]N[5a])	122.4840	1.821	8	122.2280	1.321	20	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(Br){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|N<3>}	Br(C[5a]C[5a]N[5a])	121.7690	0.000	1	122.2280	1.321	20	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	Br(C[5a]C[5a]N[5a])	122.2250	0.000	1	122.2250	0.000	1	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	Br(C[5a]C[5a]N[5a])	120.7720	0.000	1	120.7720	0.000	1	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|C<3>,1|I<1>}	Br(C[5a]C[5a]N[5a])	122.6520	1.909	2	122.6520	3.645	2	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(Br){1|C<4>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|N<3>}	Br(C[5a]C[5a]N[5a])	122.3120	0.000	1	122.3120	0.000	1	122.2214	1.254	26	122.1365	1.401	27	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(Br)	N[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a])	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(Br){4|C<3>}	N[5a](C[5a]C[5a]Br)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<4>,3|C<3>}	Br(C[5a]C[5a]N[5a])	121.2460	0.392	2	121.2460	0.153	2	121.2460	0.153	2	121.2460	0.153	2	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(Br){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C){2|Br<1>,1|H<1>,1|N<3>,2|C<3>}	Br(C[5a]C[5a]N[5a])	122.1470	0.000	1	122.1470	0.000	1	122.1470	0.000	1	120.9579	0.561	10	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C[6a])(Br)	N[5a](C[5a]C[5a]Br)(C[5a]O[5a]O)(C[6a]C[6a]2)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C[6a])(Br){1|O<1>,4|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]O[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	Br(C[5a]C[5a]N[5a])	121.6320	1.304	2	121.6320	1.700	2	121.6320	1.700	2	120.9579	0.561	10	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(C[6a]C[6a]2)	Br(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	Br(C[5a]C[5a]N[5a])	120.5954	0.131	7	120.5954	0.017	7	120.5954	0.017	7	120.9579	0.561	10	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(Br){5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]Br)(SCOO){1|C<4>,1|H<1>,2|C<3>}	Br(C[5a]C[5a]N[5a])	121.0320	0.000	1	121.0320	0.000	1	121.0320	0.000	1	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CH3)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CH3){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]N[5a])	122.5695	0.507	2	122.5695	0.257	2	122.3888	0.769	12	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CHHO)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(Br){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CHHO){1|Br<1>,1|H<1>}	Br(C[5a]C[5a]N[5a])	123.1330	0.000	1	123.1330	0.000	1	122.3888	0.769	12	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CCHH)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CCHH){1|Br<1>}	Br(C[5a]C[5a]N[5a])	122.5690	1.560	3	122.5690	2.433	3	122.3888	0.769	12	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CH3)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]Br)(CH3){1|Br<1>}	Br(C[5a]C[5a]N[5a])	121.9325	1.101	2	121.9325	1.212	2	122.3888	0.769	12	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(CH3)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Br)(N[5a]C[5a]C)(Br){1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(CH3){1|Br<1>}	Br(C[5a]C[5a]N[5a])	122.4290	0.074	2	122.4290	0.005	2	122.3888	0.769	12	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br)	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCHH)	Br(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(Br){1|C<4>}	N[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CCHH){1|N<3>}	Br(C[5a]C[5a]N[5a])	121.9820	0.805	2	121.9820	0.648	2	122.3888	0.769	12	122.2845	0.846	13	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP2	C[5a]	N[5a]	Br	3:3:1:	3:4:2:	3:	C[5a,6a]-3:N[5a]-3:Br-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]C[6])(Br)	N[5a](C[5a]C[5a,6a]Br)(C[6]C[6]O[6]H)(N[5a]C[5a,6a])	Br(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a]C[6])(Br){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a,6a]Br)(C[6]C[6]O[6]H)(N[5a]C[5a,6a]){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	Br(C[5a]C[5a,6a]N[5a])	122.6820	0.000	1	122.6820	0.000	1	122.6820	0.000	1	122.6820	0.000	1	122.3126	1.887	77	122.4716	2.121	128
727	813	924	0:SP2_SP-NON_SP3	C[5a]	N[5a]	Br	3:2:1:	3:3:1:	3:	N[5a]-3:N[5a]-2:Br-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(Br)	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H)	Br(C[5a]N[5a]2)	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(Br){1|C<3>,1|N<3>}	N[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]Br)(H){1|Ir<6>,2|C<3>}	Br(C[5a]N[5a]2)	118.0950	0.000	1	118.0950	0.000	1	118.0950	0.000	1	118.0950	0.000	1	118.0950	0.000	1	118.0950	0.000	1
727	813	927	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	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>}	131.0150	0.000	1	131.0150	0.000	1	131.0150	0.000	1	131.0150	0.000	1	131.9033	0.675	3	131.9033	0.675	3
727	813	927	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	B[6a]	3:3:3:	3:3:4:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|H<1>,5|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]H)(CH3){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	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>}	132.3475	0.407	2	132.3475	0.165	2	132.3475	0.165	2	132.3475	0.165	2	131.9033	0.675	3	131.9033	0.675	3
727	813	927	0:SP2_SP2_SP3	C[5a,6a]	N[5a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	N[5a](C[5a,6a]N[5a,6a]B[6a])(C[5a]C[5a]C[6a])(C[6a]C[6a]2){1|B<3>,1|N<3>,2|C<4>,6|C<3>}	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>}	130.2210	0.000	1	130.2210	0.000	1	130.2210	0.000	1	130.2210	0.000	1	130.2210	0.000	1	130.2210	0.000	1
727	813	927	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C)	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H)	B[6a](C[5a,6a]N[5a,6a]N[5a])(N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C){2|H<1>,5|C<3>}	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	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>}	122.0605	0.508	2	122.0605	0.258	2	122.7370	0.743	4	122.7370	0.743	4	122.7370	0.743	4	122.7370	0.743	4
727	813	927	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	B[6a]	3:3:3:	3:3:3:	3:3:3:	B[6a]-3:N[5a,6a]-3:N[5a]-3:	B[6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a,6a]-3:N[5a,6a]-3:C[6a]-3:	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a])	N[5a,6a](B[6a]C[5a,6a]C[6a])(C[5a,6a]B[6a]N[5a])(C[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)	C[5a,6a](B[6a]N[5a,6a]C[6a])(N[5a,6a]B[6a]C[5a])(N[5a]C[5a]C[6a]){9|C<3>}	N[5a,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>}	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>}	123.4135	0.374	2	123.4135	0.140	2	122.7370	0.743	4	122.7370	0.743	4	122.7370	0.743	4	122.7370	0.743	4
727	813	929	0:SP2_SP2_SP2	C[5a,6a]	N[5a]	S[6a]	3:3:2:	3:3:4:	3:2:	C[5a,6a]-3:N[5a]-3:S[6a]-2:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a,6a]-3:S[6a]-2:	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)(S[6a]S[6a])	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH)	S[6a](C[5a,6a]C[5a,6a]N[5a])(S[6a]C[5a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a]C[5a]C)(S[6a]S[6a]){1|C<3>,1|S<1>,1|S<2>}	N[5a](C[5a,6a]C[5a,6a]S[6a])(C[5a]S[5a]S)(CC[6a]CH){1|C<3>,1|S<2>}	S[6a](C[5a,6a]C[5a,6a]N[5a])(S[6a]C[5a,6a]){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	123.8775	0.389	4	123.8775	0.151	4	123.8775	0.151	4	123.8775	0.151	4	123.8775	0.151	4	123.8775	0.151	4
727	813	929	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	S[6a]	3:2:2:	3:3:2:	3:3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a])(S[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)(N[5a]C[5a])	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a])(S[6a]C[6a]){1|H<1>,1|O<1>,2|C<3>}	N[5a,6a](C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)(N[5a]C[5a]){1|C<3>,2|H<1>}	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]2){1|H<1>,1|N<2>,4|C<3>}	125.1670	0.000	1	125.1670	0.000	1	124.8530	0.097	3	124.8530	0.097	3	124.3388	0.680	5	124.3388	0.680	5
727	813	929	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	S[6a]	3:2:2:	3:3:2:	3:3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a])(S[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)(N[5a]C[5a])	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a])(S[6a]C[6a]){1|C<4>,1|O<1>,2|C<3>}	N[5a,6a](C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)(N[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>}	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]C){1|H<1>,1|N<2>,2|C<3>}	124.5440	0.000	1	124.6960	0.046	2	124.8530	0.097	3	124.8530	0.097	3	124.3388	0.680	5	124.3388	0.680	5
727	813	929	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	S[6a]	3:2:2:	3:3:2:	3:3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a])(S[6a]C[6a])	N[5a,6a](C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)(N[5a]C[5a])	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[5a]C[5a])(S[6a]C[6a]){1|O<1>,3|C<3>}	N[5a,6a](C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)(N[5a]C[5a]){1|H<1>,2|C<3>}	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]C){1|H<1>,1|N<2>,2|C<3>}	124.8480	0.000	1	124.6960	0.046	2	124.8530	0.097	3	124.8530	0.097	3	124.3388	0.680	5	124.3388	0.680	5
727	813	929	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	S[6a]	3:2:2:	3:3:3:	3:3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a,6a]O)	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a,6a]){1|O<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a,6a]O){1|H<1>,4|C<3>}	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	124.0890	0.000	1	124.0890	0.000	1	124.0890	0.000	1	123.5675	0.544	2	124.3388	0.680	5	124.3388	0.680	5
727	813	929	6:SP2_SP2_SP2	C[5a,6a]	N[5a,6a]	S[6a]	3:2:2:	3:3:3:	3:3:	N[5a,6a]-3:N[5a]-2:S[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a])	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O)	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(S[6a]C[6a]){1|C<4>,1|O<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]S[6a])(C[6a]C[6a]O){2|H<1>,3|C<3>}	S[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]C){1|H<1>,3|C<3>}	123.0460	0.000	1	123.0460	0.000	1	123.0460	0.000	1	123.5675	0.544	2	124.3388	0.680	5	124.3388	0.680	5
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5,5a]	C	3:3:3:	3:3:4:	3:1:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:H-1:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]N[5,5a]C[5a])(H)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C[6a])(CHO){2|C<4>,2|H<1>,3|C<3>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	C(C[5a]N[5,5a]C[5a])(H)(O)	123.3190	0.649	2	123.3190	0.421	2	123.3190	0.421	2	123.3190	0.421	2	121.6617	3.461	8	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5,5a]	C	3:3:3:	3:3:4:	3:2:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:O-2:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO)	N[5,5a](C[5,5a]N[5a]O[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]N[5,5a]C[5a])(OC)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]Br)(COO){1|C<4>,1|O<2>,2|H<1>}	N[5,5a](C[5,5a]N[5a]O[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|Br<1>,1|C<4>,1|H<1>}	C(C[5a]N[5,5a]C[5a])(OC)(O)	124.6780	0.000	1	124.6780	0.000	1	124.6780	0.000	1	124.6780	0.000	1	121.6617	3.461	8	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5,5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C-3:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]N[5,5a]C[5a])(COO)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CCO){1|C<3>,2|C<4>,2|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){2|C<3>,4|H<1>}	C(C[5a]N[5,5a]C[5a])(COO)(O)	120.4140	0.000	1	120.4140	0.000	1	120.4140	0.000	1	120.3148	0.357	4	121.6617	3.461	8	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5,5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>,3|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|O<1>,4|H<1>}	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	121.0110	0.000	1	120.2817	0.529	3	120.2817	0.529	3	120.3148	0.357	4	121.6617	3.461	8	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5,5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH)	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	N[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]C)(C[5]C[5]HH){1|C<3>,1|C<4>,4|H<1>}	C(C[5a]N[5,5a]C[5a])(C[6a]C[6a]2)(O)	119.9170	0.511	2	120.2817	0.529	3	120.2817	0.529	3	120.3148	0.357	4	121.6617	3.461	8	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5,5a]	C	3:3:3:	3:4:3:	3:3:1:	N[5,5a]-3:C[5a]-3:C-3:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH)	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C)	C(C[5a]N[5,5a]C[5a])(COO)(H)	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCH){1|H<1>,2|O<1>,4|C<3>}	N[5,5a](C[5,5a]C[5,6a]C[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]C){1|H<1>,3|C<3>}	C(C[5a]N[5,5a]C[5a])(COO)(H)	120.7190	0.000	1	120.7190	0.000	1	120.7190	0.000	1	120.7190	0.000	1	121.6617	3.461	8	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:2:3:	3:3:3:	3:2:1:	N[5a,5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C)	C(C[5a]N[5a,5a]N[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(N[5a]N[5a])(COO){1|N<2>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]N[5a]C){1|H<1>,3|C<3>}	C(C[5a]N[5a,5a]N[5a])(OC)(O)	123.8920	0.000	1	123.8920	0.000	1	123.8920	0.000	1	123.8920	0.000	1	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:2:	3:1:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]N[5a,5a]C[5a])(H)(O)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(CHO){1|S<2>,3|C<3>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,1|C<4>}	C(C[5a]N[5a,5a]C[5a])(H)(O)	120.8815	4.461	2	120.8815	19.902	2	120.8815	19.902	2	120.8815	19.902	2	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a,6a]-3:N[5a,5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(N[5a]N[5a])	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a]C[5a,5a]N[5a])(CCH){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a]C[5a,6a]C)(N[5a]N[5a]){1|C<4>,2|C<3>}	C(C[5a]C[5a,6a]N[5a,5a])(CCH)(H)	125.1495	0.500	2	125.1495	0.250	2	125.1495	0.250	2	125.1495	0.250	2	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a,5a]-3:C[5a,6a]-3:C-3:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:H-1:I-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI)	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CHI){1|H<1>,1|N<3>,4|C<3>}	N[5a,5a](C[5a,5a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C){1|H<1>,5|C<3>}	C(C[5a]C[5a,6a]N[5a,5a])(H)(I)	120.6040	0.000	1	120.6040	0.000	1	120.6040	0.000	1	120.6040	0.000	1	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO)	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(COO){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]N[5a,5a]C[5a])(OC)(O)	120.0750	0.000	1	120.0750	0.000	1	120.0750	0.000	1	124.2960	35.634	2	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(OC)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]C)(COO){3|C<3>}	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C[6a])(C[5a]C[5a]C){1|H<1>,4|C<3>}	C(C[5a]N[5a,5a]C[5a])(OC)(O)	128.5170	0.000	1	128.5170	0.000	1	128.5170	0.000	1	124.2960	35.634	2	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a,6]-3:C-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C)	C(C[5a]N[5a,5a]C[5a,6])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]C[5a,6]C[6,6a])(CC[6a]O){1|C<4>,1|S<2>,4|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a,6]S[5a])(C[5a]C[5a,6]C){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a,6])(C[6a]C[6a]2)(O)	122.2197	0.982	3	122.2197	0.964	3	122.2197	0.964	3	122.3842	14.252	8	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]N[5a,5a]C[5a])(NHN)(O)	120.0710	0.000	1	120.0710	0.000	1	119.8257	0.065	3	122.3842	14.252	8	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO)	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(CNO){1|C<3>,1|H<1>,1|S<2>}	N[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<4>,1|H<1>}	C(C[5a]N[5a,5a]C[5a])(NN[5]H)(O)	119.7030	0.198	2	119.7030	0.039	2	119.8257	0.065	3	122.3842	14.252	8	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]O)(CC[6a]H){1|H<1>,1|N<2>,2|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]C){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)	131.1920	0.000	1	131.1920	0.000	1	131.1920	0.000	1	122.3842	14.252	8	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,5a]-3:C[5a]-3:C-3:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O)	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)2	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(CC[6a]O){1|C<4>,4|C<3>}	N[5a,5a](N[5a,5a]C[5a]N[5a])(C[5a]C[5a]C)2{1|C<3>,2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(O)	121.7460	0.000	1	121.7460	0.000	1	121.7460	0.000	1	122.3842	14.252	8	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	N[5a,5a](C[5,5a]C[5,5a]N[5])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	127.3900	0.000	1	127.3900	0.000	1	127.3900	0.000	1	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	N[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|S<2>,2|C<3>,3|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	126.7610	0.000	1	126.7610	0.000	1	132.4086	4.807	9	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Mn<6>,2|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	132.6980	0.000	1	133.1145	0.368	8	132.4086	4.807	9	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Re<6>,2|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	132.6960	0.568	3	133.1145	0.368	8	132.4086	4.807	9	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|Ru<6>,2|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	133.5325	0.422	4	133.1145	0.368	8	132.4086	4.807	9	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	124.4440	0.000	1	124.4440	0.000	1	126.4330	7.912	2	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)2{1|P<4>,3|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	128.4220	0.000	1	128.4220	0.000	1	126.4330	7.912	2	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	127.9200	1.799	3	127.9200	3.238	3	127.9200	3.238	3	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5])	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a,5a]N[5a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){2|H<1>,4|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]2)	121.2865	0.183	2	121.2865	0.034	2	121.2865	0.034	2	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5])	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]N[5a,5a]C[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,3|C<3>}	N[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]C[5a]2)(C[5a]C[5a]C){1|F<1>,2|H<1>,3|C<3>}	C(C[5a]N[5a,5a]C[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.3530	0.000	1	128.3530	0.000	1	128.3530	0.000	1	129.2566	17.350	18	126.2013	25.388	34	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:2:3:	3:3:4:	3:3:1:	N[5a,6]-3:N[5a]-2:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O)	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]C)(C[6]C[6]HH){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6]N[5a])(C[6a]C[6a]2)(O)	124.2150	0.000	1	124.2150	0.000	1	124.2150	0.000	1	124.2150	0.000	1	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:N[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]H)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]H){1|H<1>,4|C<3>}	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	123.6390	0.000	1	123.6390	0.000	1	123.6390	0.000	1	123.9257	12.714	3	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	C[5,5a]-3:N[5a,6]-3:C-3:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO)	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,5a]C[6])(C[5a]C[5,5a]C)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a,6]C[5a,6]C[6,6a])(COO){6|C<3>}	N[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[5,5a]C[6])(C[5a]C[5,5a]C){2|H<1>,5|C<3>}	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	127.6260	0.000	1	127.6260	0.000	1	127.6260	0.000	1	123.9257	12.714	3	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO)	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(COO){1|C<4>,1|H<1>,3|C<3>}	N[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	120.5120	0.000	1	120.5120	0.000	1	120.5120	0.000	1	123.9257	12.714	3	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:C-3:C[5a]-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]Re)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]Re)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	133.3760	0.000	1	133.3760	0.000	1	133.3760	0.000	1	133.3760	0.000	1	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5,5a]-3:N[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO)	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]HH)	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5])(N[5a,6]C[5a,6]C[6])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]C[5,5a]C[6,6a])(C[5a]C[5,5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	C(C[5a]C[5,5a]N[5a,6])(OC)(O)	124.3270	0.000	1	124.3270	0.000	1	124.3270	0.000	1	122.7913	1.638	7	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO)	N[5a,6](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a,6]C)(C[6]C[6]HH)	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]C[6])(COO){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]C[5a,6]C[5,6])(C[5a]C[5a,6]C)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>,2|O<2>}	C(C[5a]C[5a,6]N[5a,6])(OC)(O)	120.5440	0.000	1	120.5440	0.000	1	120.5440	0.000	1	122.7913	1.638	7	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	122.5020	0.000	1	122.3877	0.016	3	122.9336	0.580	5	122.7913	1.638	7	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(COO){1|C<4>,3|C<3>,3|H<1>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	122.3305	0.108	2	122.3877	0.016	3	122.9336	0.580	5	122.7913	1.638	7	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|O<2>,2|C<3>,3|H<1>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	123.9150	0.000	1	123.7525	0.053	2	122.9336	0.580	5	122.7913	1.638	7	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){1|S<4>,2|C<3>,3|H<1>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	123.5900	0.000	1	123.7525	0.053	2	122.9336	0.580	5	122.7913	1.638	7	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:N[5a,6]-3:C-3:	C[5a,6]-3:C[5a]-3:B[6]-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN)	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C)(B[6]N[5a,6]FF)	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(CHN){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	N[5a,6](C[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]C)(B[6]N[5a,6]FF){5|C<3>}	C(C[5a]C[5a,6a]N[5a,6])(NCC)(H)	117.7870	0.322	3	117.7870	0.104	3	117.7870	0.104	3	121.3153	8.848	9	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]HO){1|O<2>,2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	120.9680	0.000	1	120.9680	0.000	1	123.0795	2.910	6	121.3153	8.848	9	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<4>,2|H<1>,4|C<3>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){2|H<1>,4|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	120.9460	0.000	1	120.9460	0.000	1	123.0795	2.910	6	121.3153	8.848	9	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[5a]C[5a]C)(C[6]C[6]CH){1|N<3>,6|H<1>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	123.5760	0.000	1	123.5760	0.000	1	123.0795	2.910	6	121.3153	8.848	9	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:3:4:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[5a,6]C[6,6a]C[5a])(C[5a]C[5a]C)(C[6]C[6]HH){3|C<3>,3|H<1>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	124.3290	0.553	3	124.3290	0.305	3	123.0795	2.910	6	121.3153	8.848	9	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:1:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(H)(O)	123.1396	0.642	7	123.1396	0.412	7	123.1396	0.412	7	123.4820	1.291	8	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:1:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO){2|C<4>,3|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]C){1|C<4>,2|O<2>,4|H<1>}	C(C[5a]N[5a,6]C[5a])(H)(O)	125.8790	0.000	1	125.8790	0.000	1	125.8790	0.000	1	123.4820	1.291	8	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	122.8260	0.000	1	122.8260	0.000	1	122.8260	0.000	1	121.8883	0.709	3	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:2:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(OC)(O)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(COO){1|C<3>,2|C<4>,2|H<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]C){1|C<3>,2|C<4>,4|H<1>}	C(C[5a]N[5a,6]C[5a])(OC)(O)	121.4195	0.315	2	121.4195	0.099	2	121.4195	0.099	2	121.8883	0.709	3	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Br<1>,1|C<4>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	121.0650	0.887	2	121.0650	0.786	2	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|Br<1>,1|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CHN)(H)	131.8690	0.000	1	131.8690	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<2>,4|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	120.9960	2.367	2	121.1430	1.593	5	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,4|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5]H)(H)	121.2410	0.589	3	121.1430	1.593	5	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<4>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	118.7580	0.000	1	118.7580	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|N<3>,2|C<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,4|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	122.3360	0.000	1	122.3360	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CHS)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|C<3>,3|C<4>}	C(C[5a]N[5a,6]C[5a])(CHS)(H)	120.0490	0.000	1	120.0490	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CCH)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CCH)(H)	122.3365	0.807	2	122.3365	0.651	2	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[5a]H)(H)	122.4270	0.000	1	122.4270	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|C<4>,1|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	122.8137	0.853	11	122.9174	0.612	16	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){1|H<1>,2|C<3>,2|C<4>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	123.6250	0.000	1	122.9174	0.612	16	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]H)(H)	123.0255	0.642	4	122.9174	0.612	16	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CC[6a]N[5])(H)	121.5650	0.000	1	121.5650	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(CHN)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(CHN)(H)	122.8400	0.000	1	122.8400	0.000	1	122.4700	4.579	32	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(O)	124.2210	0.990	2	124.2210	0.980	2	124.2210	0.980	2	122.5730	4.506	34	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	3:4:3:	3:3:3:	N[5a,6]-3:C[5a]-3:C-3:	C[5a,6]-3:B[6]-4:C[5a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C)	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	N[5a,6](C[5a,6]C[5a]C[6])(B[6]N[5a,6]FF)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2)	124.8110	0.000	1	124.8110	0.000	1	124.8110	0.000	1	124.8110	0.000	1	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	4:3:3:	3:1:1:	N[5a,6]-3:C[5a]-3:C-3:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO)	N[5a,6](C[6,6]C[5a,6]C[6,6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(H)(O)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO){1|C<4>,2|C<3>,2|H<1>}	N[5a,6](C[6,6]C[5a,6]C[6,6]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	C(C[5a]N[5a,6]C[5a])(H)(O)	125.4110	0.000	1	125.4110	0.000	1	125.4110	0.000	1	125.4110	0.000	1	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6]	C	3:3:3:	4:3:3:	3:3:3:	N[5a,6]-3:C-3:C[5a]-3:	B[6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6](B[6]N[5a,6]C[6a]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])2(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|H<2>,1|N<3>,2|C<3>}	N[5a,6](B[6]N[5a,6]C[6a]H)(C[5a,6]C[5a]C[6])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C(C[5a]N[5a,6]C[5a])2(C[6a]C[6a]2)	128.7030	0.692	2	128.7030	0.478	2	128.7030	0.478	2	128.7030	0.478	2	122.9911	7.089	70	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:2:3:	3:3:2:	3:3:1:	N[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH)	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a])	C(C[5a]N[5a,6a]N[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCH){2|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]C)(N[6a]C[6a]){1|H<1>,2|C<3>}	C(C[5a]N[5a,6a]N[5a])(CC[6a]H)(H)	124.8020	0.000	1	124.8020	0.000	1	124.8020	0.000	1	124.8020	0.000	1	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a,6a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,1|I<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]H){1|C<3>,1|I<1>,2|H<1>}	C(C[5a]N[5a,6a]N[5a])(C[6a]C[6a]2)(O)	122.0710	0.000	1	122.0710	0.000	1	122.0710	0.000	1	122.0710	0.000	1	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a])	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(COO){3|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(N[6a]C[6a]){1|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	123.5400	0.000	1	123.5400	0.000	1	123.5400	0.000	1	123.5400	0.000	1	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	122.8270	0.000	1	123.1960	0.082	4	123.8810	1.316	6	123.8810	1.316	6	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHO){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	123.3190	0.179	3	123.1960	0.082	4	123.8810	1.316	6	123.8810	1.316	6	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	125.8450	0.000	1	125.8450	0.000	1	123.8810	1.316	6	123.8810	1.316	6	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CHO){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Se<2>,1|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(H)(O)	124.6570	0.000	1	124.6570	0.000	1	123.8810	1.316	6	123.8810	1.316	6	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C)	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,6a]C[5a,6a]C[6a,6a])(COO){6|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]C){2|H<1>,5|C<3>}	C(C[5a]C[5a,6a]N[5a,6a])(OC)(O)	123.3630	0.000	1	123.3630	0.000	1	123.3630	0.000	1	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO)	N[5a,6a](C[5a,6,6a]C[5,6,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6,6a]C[6a,6a])(C[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	N[5a,6a](C[5a,6,6a]C[5,6,6a]C[5a,6])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]C){1|C<4>,1|H<1>,5|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	124.6300	0.000	1	124.6300	0.000	1	124.6300	0.000	1	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(NN)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHN){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(NN)(H)	125.3180	0.000	1	125.3180	0.000	1	125.3180	0.000	1	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	121.6390	0.000	1	121.9937	0.111	3	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,1|S<2>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	122.0430	0.000	1	121.9937	0.111	3	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	122.2990	0.000	1	121.9937	0.111	3	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,1|F<1>,5|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	126.5660	0.000	1	126.5660	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	125.5380	0.000	1	125.5380	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	123.2220	0.000	1	123.2220	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	125.6280	0.000	1	125.6280	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	123.7620	0.000	1	123.7620	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	120.3010	0.000	1	120.3010	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(COO){1|H<1>,2|C<3>,2|N<2>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	122.7100	0.000	1	122.7100	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(COO){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	128.0070	0.000	1	128.0070	0.000	1	123.7923	5.549	11	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(OC)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|C<4>,2|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(OC)(O)	125.7280	0.000	1	125.7280	0.000	1	125.7280	0.000	1	124.0503	4.389	15	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){1|N<2>,2|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	120.8600	0.000	1	120.8600	0.000	1	121.8522	0.503	4	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a,6a]-3:N[5a,6a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H)	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(CC[6a]O){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a,6a])(C[6a]C[6a]2)(O)	122.1830	0.313	3	122.1830	0.098	3	121.8522	0.503	4	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[5a]H)(H)	119.8170	0.000	1	119.8170	0.000	1	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){1|C<4>,1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	121.6785	0.821	2	121.6785	0.674	2	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCH){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]N[5a])(H)	120.6560	0.000	1	120.6560	0.000	1	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	121.2940	0.000	1	121.2940	0.000	1	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(H)	122.9900	0.000	1	122.9900	0.000	1	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCH){1|H<1>,1|N<3>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	128.0860	0.000	2	128.0860	0.000	2	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCC)(H)	121.3070	0.000	1	121.3070	0.000	1	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCH)(H)	123.2690	0.000	1	123.2690	0.000	1	122.8862	8.583	10	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCO){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(O)	124.1360	0.000	1	124.1360	0.000	1	122.4308	1.322	4	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCO){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCH)(O)	121.8623	0.212	3	121.8623	0.045	3	122.4308	1.322	4	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])2(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[5a]H){1|C<4>,1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])2(H)	126.0330	0.987	2	126.0330	0.974	2	126.0330	0.974	2	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){1|C<4>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	125.7250	0.000	1	125.7250	0.000	1	125.7250	0.000	1	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]H){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)	122.7470	0.000	1	122.7470	0.000	1	122.7470	0.000	1	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.1900	0.615	5	122.1900	0.378	5	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]O){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	121.6340	0.000	1	121.6340	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	120.5600	0.000	1	120.5600	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|C<2>,1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	119.6360	0.000	1	119.6360	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.1610	0.000	1	123.6315	0.520	6	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.7256	0.764	5	123.6315	0.520	6	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	128.1925	1.183	2	128.1925	1.399	2	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	123.3640	0.000	1	122.7525	0.748	2	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.1410	0.000	1	122.7525	0.748	2	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,1|N<2>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.7600	0.000	1	124.7600	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,2|C<3>,2|N<2>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	118.8850	0.000	1	118.8850	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]O){1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.1710	0.000	1	122.1710	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	N[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|C<3>,1|H<1>,1|N<2>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	124.3090	0.044	2	124.3090	0.002	2	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	122.4760	0.000	1	122.4760	0.000	1	123.0570	4.759	24	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(N[5a]C[5a]N[5a])(O)	123.1430	1.591	2	123.1430	2.531	2	123.1430	2.531	2	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:N-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CNO){1|O<1>,5|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]O)(C[5a]C[5a]C){1|N<3>,1|O<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(O)	123.9130	0.000	1	123.9130	0.000	1	123.9130	0.000	1	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(CC[6a]O){4|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.8480	0.000	1	126.8480	0.000	1	125.8626	0.532	7	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(CC[6a]O){1|H<1>,1|N<2>,4|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.6220	0.000	1	125.6220	0.000	1	125.8626	0.532	7	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|Br<1>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|Br<1>,3|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	126.7420	0.000	1	125.7136	0.512	5	125.8626	0.532	7	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){3|C<3>,4|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.8175	0.371	2	125.7136	0.512	5	125.8626	0.532	7	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	N[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C){1|O<2>,3|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(O)	125.0955	0.261	2	125.7136	0.512	5	125.8626	0.532	7	123.4132	5.095	56	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CCC){2|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[5a]C)(CN)	122.3585	0.416	2	122.3585	0.173	2	122.3585	0.173	2	122.3777	0.082	4	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:N-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCN){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]O)(NC[6a])	122.5840	0.000	1	122.5840	0.000	1	122.5840	0.000	1	122.3777	0.082	4	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:2:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-2:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C)	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CC)	122.2100	0.000	1	122.2100	0.000	1	122.2100	0.000	1	122.3777	0.082	4	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Re)(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]Re)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	132.9240	0.000	1	132.9240	0.000	1	131.4180	4.536	2	126.4746	17.241	10	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C-3:C[5a]-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]C[5a]C)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	129.9120	0.000	1	129.9120	0.000	1	131.4180	4.536	2	126.4746	17.241	10	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]P)(CCC){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|P<4>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CC[6a]H)(CCO)	119.5565	0.217	2	119.5565	0.047	2	119.5565	0.047	2	126.4746	17.241	10	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6]){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]2)	126.9775	1.012	4	126.9775	1.024	4	127.1328	0.679	6	126.4746	17.241	10	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6])	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]N[6])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5a]C[6]){2|C<3>,2|H<1>}	N[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|O<1>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])2(C[6]C[6]N[6])	127.4435	0.182	2	127.4435	0.033	2	127.1328	0.679	6	126.4746	17.241	10	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	B[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	N[5a,6a](B[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	N[5a,6a](B[5a,6a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CH3)(O)	126.0400	0.000	1	126.0400	0.000	1	126.0400	0.000	1	124.3096	4.783	9	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|Br<1>,1|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	121.6880	0.000	1	121.6983	0.112	3	122.5025	2.661	4	124.3096	4.783	9	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H)	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){1|C<3>,1|N<2>,2|H<1>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]H){1|C<3>,3|H<1>}	C(C[5a]N[5a,6a]C[5a])(CF3)(O)	121.7035	0.473	2	121.6983	0.112	3	122.5025	2.661	4	124.3096	4.783	9	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>,1|N<2>}	N[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(CCHH)(O)	124.9150	0.000	1	124.9150	0.000	1	122.5025	2.661	4	124.3096	4.783	9	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[3]-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O)	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O){1|H<1>,3|C<3>}	N[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]C)(C[6a]C[6a]H){1|H<1>,4|C<3>}	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	123.5590	0.000	1	123.5590	0.000	1	125.6840	2.221	4	124.3096	4.783	9	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a,6a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[3]-4:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O)	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O){1|C<2>,1|C<4>,2|C<3>}	N[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]C){1|Br<1>,1|C<2>,1|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	126.3923	0.567	3	126.3923	0.321	3	125.6840	2.221	4	124.3096	4.783	9	123.8702	6.243	103	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(CC[5a]H)(H)	127.4570	0.000	1	127.4570	0.000	1	127.4570	0.000	1	127.4570	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)2(NN)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)2(NN)	126.8230	0.805	2	126.8230	0.648	2	127.4027	1.257	4	127.4027	1.257	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)2(NO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[5a]N)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)2(NO)	127.9825	1.334	2	127.9825	1.780	2	127.4027	1.257	4	127.4027	1.257	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|H<1>}	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>}	C(C[5a]N[5a]2)(CNN)(NOO)	126.7140	0.000	1	126.7140	0.000	1	128.3110	1.644	4	126.5246	5.425	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(CNN)(NOO)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCN)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(CNN)(NOO)	128.8433	0.875	3	128.8433	0.766	3	128.3110	1.644	4	126.5246	5.425	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CC[5a]H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CC[5a]H)	126.6000	0.000	1	126.6000	0.000	1	126.6000	0.000	1	126.5246	5.425	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN){1|C<3>}	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]N[5a]2)(NOO)2	122.7930	0.000	1	123.6075	1.327	2	124.1177	1.444	3	126.5246	5.425	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CNN){1|C<4>}	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>}	C(C[5a]N[5a]2)(NOO)2	124.4220	0.000	1	123.6075	1.327	2	124.1177	1.444	3	126.5246	5.425	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:N-3:	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CNN)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CNN)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C(C[5a]N[5a]2)(NOO)2	125.1380	0.000	1	125.1380	0.000	1	124.1177	1.444	3	126.5246	5.425	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:1:	3:4:2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:N-2:	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCN){1|C<3>}	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>}	C(C[5a]N[5a]2)(CH3)(NN)	123.9210	0.000	1	123.9210	0.000	1	123.9210	0.000	1	123.9210	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]N[5a]2)(CCC)(H)	129.1963	0.411	3	129.1963	0.169	3	128.1935	4.135	4	127.1613	5.150	6	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CH3)	C(C[5a]N[5a]2)(CC[6a]H)(H)	125.1850	0.000	1	125.1850	0.000	1	128.1935	4.135	4	127.1613	5.150	6	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:2:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHO)	C(C[5a]N[5a]2)(NHH)(O)	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CNO){1|C<2>}	N[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHO){1|C<2>}	C(C[5a]N[5a]2)(NHH)(O)	125.0970	0.748	2	125.0970	0.560	2	125.0970	0.560	2	127.1613	5.150	6	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]N[5a]2)(NC)(H)	124.4120	0.334	2	124.4120	0.111	2	123.4651	1.897	10	123.4651	1.897	10	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]N[5a]2)(NC[6a])(H)	123.4963	0.379	3	123.4963	0.144	3	123.4651	1.897	10	123.4651	1.897	10	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]N[5a]2)(NN)(H)	123.0676	1.877	5	123.0676	3.523	5	123.4651	1.897	10	123.4651	1.897	10	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	123.3205	1.490	2	123.3205	2.220	2	123.3205	2.220	2	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(CCH)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CCH)(O)	120.4890	0.304	2	120.4890	0.092	2	120.4890	0.092	2	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	120.2163	1.358	4	120.2163	1.844	4	120.2163	1.844	4	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5]C[5]N[5])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CC[5]H){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5]C[5]N[5])(C[5a]N[5a]2)(H)	124.7450	0.000	1	124.7450	0.000	1	124.7450	0.000	1	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(CCC)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]N[5a]2)(CCC)(H)	119.8650	0.000	1	119.8650	0.000	1	122.6670	15.702	2	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]N[5a]2)(CCH)(H)	125.4690	0.000	1	125.4690	0.000	1	122.6670	15.702	2	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C(C[5a]N[5a]2)(NHN)(O)	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNO){1|N<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C(C[5a]N[5a]2)(NHN)(O)	123.3150	0.000	1	123.3150	0.000	1	123.3150	0.000	1	121.8232	4.919	12	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(C[5a]N[5a]2)(CN)	119.7410	0.000	1	119.7410	0.000	1	119.7410	0.000	1	120.7668	29.474	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-2:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(COO)(NN)	124.4180	0.000	1	124.4180	0.000	1	124.4180	0.000	1	120.7668	29.474	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(CCH)(NC)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){1|C<2>,1|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C(C[5a]N[5a]2)(CCH)(NC)	113.5130	0.000	1	113.5130	0.000	1	119.4540	70.591	2	120.7668	29.474	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:N-2:	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]N[5a]2)(COO)(NN)	125.3950	0.000	1	125.3950	0.000	1	119.4540	70.591	2	120.7668	29.474	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-3:	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C(C[5a]N[5a]2)(NOO)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CNN){1|H<1>,1|O<1>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|H<1>}	C(C[5a]N[5a]2)(NOO)2	124.3393	0.404	3	124.3393	0.163	3	124.3393	0.163	3	124.3393	0.163	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:1:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CH3)(O)	121.8170	0.000	1	121.8170	0.000	1	121.8170	0.000	1	121.8170	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:2:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	C(C[5a]N[5a]2)(CHN)(O)	C[5a](N[5a]C[5a]O)(N[5a]C[5a])(CCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|H<1>}	C(C[5a]N[5a]2)(CHN)(O)	125.9160	0.000	1	125.9160	0.000	1	125.9160	0.000	1	125.9160	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(H)(O)	126.1180	0.000	1	126.1180	0.000	1	126.1180	0.000	1	124.1615	2.338	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]C)	C(C[5a]N[5a]2)(H)(O)	C[5a](N[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a])(CHO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]C){1|H<1>,1|N<2>,5|C<3>}	C(C[5a]N[5a]2)(H)(O)	123.9375	0.900	2	123.9375	0.810	2	123.9375	0.810	2	124.1615	2.338	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH)	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[5])(N[5a]S[5a])(CHH){1|N<2>,2|C<3>}	N[5a](C[5a]S[5a]C[4])(C[5]C[5]N[5])(C[5a]N[5a]C){1|H<1>,4|S<2>}	C(C[5a]N[5a]2)(H)2	122.6530	0.000	1	122.6530	0.000	1	122.6530	0.000	1	124.1615	2.338	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(COO){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(NCH){2|C<3>}	C(C[5a]N[5a]2)(OC)(O)	129.0250	0.000	1	129.0250	0.000	1	129.0250	0.000	1	129.0250	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:2:2:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:C-2:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]S[5a])(CN)2	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCC){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]N[5a]S[5a])(CN)2	127.3170	0.000	1	127.3170	0.000	1	127.3170	0.000	1	127.3170	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	122.1430	0.000	1	122.1430	0.000	1	122.1430	0.000	1	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	122.6420	0.000	1	122.6420	0.000	1	122.6420	0.000	1	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCH){1|N<2>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]C){2|H<1>,4|C<3>}	C(C[5a]N[5a]2)(CCH)(H)	123.0810	0.000	1	123.0810	0.000	1	123.0810	0.000	1	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCH){1|O<1>,3|C<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]N[5a]2)(CCH)(H)	123.9950	0.000	1	123.9950	0.000	1	123.9950	0.000	1	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[6a]O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(C[6a]C[6a]2){3|H<1>,4|C<3>}	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	123.5740	0.000	1	123.5740	0.000	1	123.5740	0.000	1	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH)	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCH){1|N<3>}	N[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NHH)	C(C[5a]N[5a]2)(CC[5]H)(H)	126.3090	0.000	1	126.3090	0.000	1	126.3090	0.000	1	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)	123.9300	0.303	2	123.9300	0.092	2	123.4680	0.686	3	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:3:1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]S[5a])(CNS)(H)	C[5a](N[5a]C[5a]C[6a])(S[5a]C[5a])(CCH){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	C(C[5a]N[5a]S[5a])(CNS)(H)	122.5440	0.000	1	122.5440	0.000	1	123.4680	0.686	3	123.5720	1.528	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]N[5a]2)(CCHH)(O)	124.2304	0.796	5	124.2304	0.634	5	124.5925	0.930	8	124.5960	0.814	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]N[5a]2)(CC[6a]CH)(O)	124.6770	0.779	2	124.6770	0.607	2	124.5925	0.930	8	124.5960	0.814	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(CClCH)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]N[5a]2)(CClCH)(O)	126.2340	0.000	1	126.2340	0.000	1	124.5925	0.930	8	124.5960	0.814	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:3:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:O-1:	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CC[5]O){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	C(C[5a]N[5a]2)(C[5]C[5]2H)(O)	124.6240	0.000	1	124.6240	0.000	1	124.6240	0.000	1	124.5960	0.814	9	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>}	C(C[5a]N[5a]2)(OC)(O)	124.3505	1.972	2	124.3505	3.889	2	124.3505	3.889	2	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(NC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(NC)(H)	127.2483	0.284	3	127.2483	0.081	3	125.9565	6.861	16	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(NC[6a])(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(NC[6a])(H)	127.5143	1.531	6	127.5143	2.343	6	125.9565	6.861	16	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(NN)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(NN)(H)	122.8190	0.842	4	122.8190	0.709	4	125.9565	6.861	16	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(NO)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHN){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(NO)(H)	125.7323	3.861	3	125.7323	14.909	3	125.9565	6.861	16	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(OC)(O)	126.2920	0.000	1	126.2920	0.000	1	125.2150	2.320	2	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(OH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(COO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|N<3>}	C(C[5a]N[5a]2)(OH)(O)	124.1380	0.000	1	124.1380	0.000	1	125.2150	2.320	2	125.7218	6.015	20	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:2:2:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:N-2:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CN)(NO)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CN)(NO)	125.5170	0.000	1	125.5170	0.000	1	125.5170	0.000	1	125.5170	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CC[5]H)(H)	121.7600	0.000	1	121.7600	0.000	1	122.3962	0.675	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CC[5a]H)(H)	122.3190	1.077	3	122.3190	1.160	3	122.3962	0.675	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[5a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CC[5a]H)(H)	122.4740	0.000	1	122.4740	0.000	1	122.3962	0.675	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCH){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|O<1>,2|N<3>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	123.1860	0.000	1	123.1860	0.000	1	122.3962	0.675	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CNO){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>}	C(C[5a]N[5a]2)(NCH)(O)	124.4720	0.000	1	124.4720	0.000	1	124.4720	0.000	1	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO)	C(C[5a]N[5a]2)(CCH)(H)	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(SC[6a]OO){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CCH)(H)	124.7320	0.000	1	124.7320	0.000	1	124.7320	0.000	1	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[5]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC[5]H)(H)	122.7320	0.000	1	122.7320	0.000	1	123.2343	0.875	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|N<3>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	122.7080	0.433	2	122.9560	0.278	3	123.2343	0.875	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	123.4520	0.000	1	122.9560	0.278	3	123.2343	0.875	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CCHH){1|H<1>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	122.7980	0.000	1	122.7980	0.000	1	123.2343	0.875	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[6a]H)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCH){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC[6a]H)(H)	125.0080	0.000	1	125.0080	0.000	1	123.2343	0.875	6	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[6a]C)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC[6a]C)(O)	125.2680	0.000	1	125.2680	0.000	1	125.2680	0.000	1	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)2(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){3|C<3>}	C(C[5a]N[5a]2)2(O)	123.4710	0.317	4	123.4710	0.100	4	123.3254	0.181	5	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(O)	122.7430	0.000	1	122.7430	0.000	1	123.3254	0.181	5	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	122.2400	0.000	1	122.2400	0.000	1	123.4930	3.140	2	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(C[6a]C[6a]2)(O)	124.7460	0.000	1	124.7460	0.000	1	123.4930	3.140	2	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(NCH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(NCH)(O)	122.6840	0.062	2	122.6840	0.004	2	123.1691	0.487	7	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(NC[6a]H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CNO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(NC[6a]H)(O)	123.3632	0.751	5	123.3632	0.564	5	123.1691	0.487	7	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(N[5]C[5]2)(O)	119.9600	0.000	1	119.9600	0.000	1	119.9600	0.000	1	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	N[5]-3:C[5a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5]O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(N[5]C[5,6a]Si[5])(C[5a]N[5a]2)(O)	131.9310	0.000	1	131.9310	0.000	1	131.9310	0.000	1	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:1:	N[5a]-3:S[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH)	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH)	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(S[5a]C[5a])(CCH){1|C<3>,1|O<1>}	N[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(CCHH){1|C<3>}	C(C[5a]N[5a]S[5a])(CC[5a]O)(H)	124.7520	0.000	1	124.7520	0.000	1	124.7520	0.000	1	123.4592	3.674	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:C-2:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C(C[5]N[5]S[5])(C[5a]N[5a]2)(CN)	123.9990	0.000	1	123.9990	0.000	1	123.9990	0.000	1	126.1920	4.043	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:2:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:N-2:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(COO)(NN)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCN){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(COO)(NN)	127.2885	0.934	2	127.2885	0.873	2	127.2885	0.873	2	126.1920	4.043	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:3:3:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]N[5a]2)(CHN)(COO)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCC){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]HH){1|H<1>}	C(C[5a]N[5a]2)(CHN)(COO)	126.5650	0.000	1	126.5650	0.000	1	126.5650	0.000	1	126.5650	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]N[5a]2)(CH3)(O)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CH3)(O)	124.5075	0.046	2	124.5075	0.002	2	124.5075	0.002	2	124.4839	0.876	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|H<1>}	C(C[5a]N[5a]2)(CCHH)(O)	125.2055	0.067	2	125.2055	0.005	2	124.5782	0.642	15	124.4839	0.876	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CCHH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CCHH)(O)	124.5276	0.890	11	124.5276	0.793	11	124.5782	0.642	15	124.4839	0.876	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CCHO)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CCHO)(O)	124.2180	0.000	1	124.2180	0.000	1	124.5782	0.642	15	124.4839	0.876	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(CC[6a]CH)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCO){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(CC[6a]CH)(O)	124.2400	0.000	1	124.2400	0.000	1	124.5782	0.642	15	124.4839	0.876	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[3]-4:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>}	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	124.1185	1.620	4	124.1185	2.623	4	124.1185	2.623	4	124.4839	0.876	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:2:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:N-2:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CH3)(NN)	126.5060	0.000	1	126.5060	0.000	1	126.4890	0.001	2	126.4890	0.001	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	3:4:2:	N[5a]-3:N[5a]-2:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:N-2:	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]N[5a]2)(CH3)(NN)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,2|C<3>}	C(C[5a]N[5a]2)(CH3)(NN)	126.4720	0.000	1	126.4720	0.000	1	126.4890	0.001	2	126.4890	0.001	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	3:3:4:	4:3:1:	N[5a]-3:N[5a]-2:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-4:C[5a]-3:O-1:	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]O){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|H<1>}	C(C[5]C[5,6]C[5]H)(C[5a]N[5a]2)(O)	124.9330	0.000	1	124.9330	0.000	1	124.9330	0.000	1	124.9330	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:2:3:	4:3:2:	3:2:1:	N[5a]-3:N[5a]-2:C-3:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(COO)	N[5a](C[5]C[5]O[5]H)(C[5a]N[5a]C)(N[5a]C[5a])	C(C[5a]N[5a]2)(OC)(O)	C[5a](N[5a]N[5a]C[5])(N[5a]C[5a])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	N[5a](C[5]C[5]O[5]H)(C[5a]N[5a]C)(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C(C[5a]N[5a]2)(OC)(O)	124.3450	0.000	1	124.3450	0.000	1	124.3450	0.000	1	124.3450	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(O)2	120.7951	0.921	24	120.7951	0.848	24	120.8590	0.915	25	120.8590	0.915	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	122.3930	0.000	1	122.3930	0.000	1	120.8590	0.915	25	120.8590	0.915	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5,5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H)	C(C[5a]C[5,5a]N[5a])(OC)(O)	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5,5a]N[5a])(OC)(O)	118.3050	0.000	1	118.3050	0.000	1	118.3050	0.000	1	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H)	C(C[5a]C[5a,6]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	119.3870	0.000	1	119.3870	0.000	1	119.3870	0.000	1	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO){2|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|O<2>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	121.6830	0.000	1	121.6830	0.000	1	121.6830	0.000	1	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CHN){3|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	124.8200	0.000	1	124.8200	0.000	1	124.8200	0.000	1	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.5180	0.182	2	122.5180	0.033	2	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.6630	0.000	1	121.6710	1.946	4	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.8420	0.000	1	121.6710	1.946	4	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.0895	1.947	2	121.6710	1.946	4	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	119.6018	1.551	13	119.6018	2.407	13	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OSr)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OSr)(O)	120.6160	0.000	1	120.6160	0.000	1	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(COO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){2|N<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	126.0550	0.000	1	126.0550	0.000	1	120.6292	4.469	21	120.6964	4.787	25	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	121.6220	0.000	1	121.6220	0.000	1	120.8125	2.464	4	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CCH){1|P<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|P<4>}	C(C[5a]C[5a]N[5a])(CHH)(H)	122.2830	0.000	1	122.2830	0.000	1	120.8125	2.464	4	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	118.6790	0.000	1	118.6790	0.000	1	120.8125	2.464	4	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	120.6660	0.000	1	120.6660	0.000	1	120.8125	2.464	4	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.3365	1.044	2	118.3365	1.091	2	118.3365	1.091	2	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	115.8690	0.000	1	116.0012	0.136	5	117.2422	3.363	8	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	116.0343	0.417	4	116.0012	0.136	5	117.2422	3.363	8	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	119.9345	0.359	2	119.3107	1.232	3	117.2422	3.363	8	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|N<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	118.0630	0.000	1	119.3107	1.232	3	117.2422	3.363	8	118.4186	5.079	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CH3)(O)	118.9380	0.000	1	118.9380	0.000	1	118.5390	0.318	2	118.5390	0.318	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H)	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC3)(O)	118.1400	0.000	1	118.1400	0.000	1	118.5390	0.318	2	118.5390	0.318	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	N[5a](C[5a]C[5a]C)(N[5a]O[5a])(OC)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]O[5a]O)(N[5a]N[5a]O)(COO)	N[5a](C[5a]C[5a]C)(N[5a]O[5a])(OC){1|O<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	129.0010	0.000	1	129.0010	0.000	1	129.0010	0.000	1	129.0010	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:3:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(COO){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	126.7490	0.000	1	126.7490	0.000	1	126.7490	0.000	1	126.7490	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:3:	3:2:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:N-2:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CNN){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(NC[6a])(NCH)	126.0695	0.243	2	126.0695	0.059	2	126.0695	0.059	2	126.0695	0.059	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]O)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]O){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(O)	122.6020	0.000	1	122.6020	0.000	1	122.6020	0.000	1	124.2990	5.760	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC)	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a]N)(CCH){3|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(NCC){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(CC[5a]H)(H)	125.9960	0.000	1	125.9960	0.000	1	125.9960	0.000	1	124.2990	5.760	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]C)	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CC[6a]C){1|H<1>,4|C<3>}	N[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(CC)	121.7700	0.000	1	121.7700	0.000	1	121.7700	0.000	1	122.0745	0.185	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:3:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	122.3790	0.000	1	122.3790	0.000	1	122.3790	0.000	1	122.0745	0.185	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	125.0520	0.000	1	125.0520	0.000	1	123.7600	3.339	2	123.7600	3.339	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CHO){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	122.4680	0.000	1	122.4680	0.000	1	123.7600	3.339	2	123.7600	3.339	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHN){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	121.9120	0.000	1	121.9120	0.000	1	121.9120	0.000	1	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	127.4843	0.269	3	127.4843	0.072	3	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.7035	1.795	6	124.3727	3.451	7	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.3880	0.000	1	124.3727	3.451	7	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.9350	0.411	13	122.9350	0.169	13	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	124.0220	1.106	4	124.0220	1.223	4	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	123.2320	0.000	1	122.8890	0.235	2	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	122.5460	0.000	1	122.8890	0.235	2	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(COO){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.6750	0.000	1	121.6750	0.000	1	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.8500	0.000	1	121.8500	0.000	1	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]CH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]CH){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.9600	0.000	1	124.9600	0.000	1	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[5]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[5]HH){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.1780	0.154	2	124.1780	0.024	2	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	123.9150	0.000	1	123.9150	0.000	1	123.8240	2.687	35	123.7709	2.712	36	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	C(C[5a]C[5a]N[5a])(COO)(O)	122.8910	0.000	1	122.8910	0.000	1	122.3353	0.430	3	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(COO)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(COO)(O)	122.0575	0.630	2	122.0575	0.397	2	122.3353	0.430	3	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CNO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.4840	0.000	1	123.4840	0.000	1	124.2290	8.900	6	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CC3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	126.4240	2.278	3	126.4240	5.190	3	124.2290	8.900	6	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	122.3240	0.000	1	122.3240	0.000	1	124.2290	8.900	6	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CNO){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	120.2940	0.000	1	120.2940	0.000	1	124.2290	8.900	6	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	123.4820	0.000	1	123.4820	0.000	1	121.9683	1.729	3	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(CN[5]O){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<4>,1|S<2>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	121.2115	0.148	2	121.2115	0.022	2	121.9683	1.729	3	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CN[5a]O){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	120.9800	0.000	1	120.9800	0.000	1	120.9800	0.000	1	123.0204	5.540	13	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:O-2:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CCO){1|C<4>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(OC)	124.2920	0.160	2	124.2920	0.026	2	124.2920	0.026	2	124.2920	0.026	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:2:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]C){2|C<3>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	122.0890	0.000	1	122.0890	0.000	1	122.0890	0.000	1	122.0890	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	2:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	O-2:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(OB[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(O)	119.9650	0.000	1	119.9650	0.000	1	119.9650	0.000	1	119.9650	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	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(C[5a]C[5a]N[5a])(H)(O)	125.5070	0.000	1	125.5070	0.000	1	125.5070	0.000	1	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(O)2	120.7053	1.542	3	120.7053	2.378	3	120.7053	2.378	3	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	121.6570	0.000	1	121.7880	0.034	2	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	121.9190	0.000	1	121.7880	0.034	2	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(H)(O)	121.3130	0.389	3	121.4723	0.203	4	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHO){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(H)(O)	121.9500	0.000	1	121.4723	0.203	4	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	122.9023	0.336	3	122.8795	0.176	6	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	123.1195	0.484	2	122.8795	0.176	6	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|I<1>}	C(C[5a]C[5a]N[5a])(H)(O)	122.3310	0.000	1	122.8795	0.176	6	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	123.9050	0.000	1	122.9809	0.845	32	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	122.9511	0.918	31	122.9809	0.845	32	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	123.5330	0.000	1	123.5330	0.000	1	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	123.7175	0.792	6	123.7175	0.627	6	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	122.0385	2.897	2	122.0385	8.393	2	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|O<2>}	C(C[5a]C[5a]N[5a])(H)(O)	122.1120	0.000	1	122.1120	0.000	1	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|O<2>}	C(C[5a]C[5a]N[5a])(H)(O)	122.2080	0.000	1	122.2080	0.000	1	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHO){1|Cl<1>,1|C<2>}	N[5a](C[5a]C[5a]C)2(H){1|Cl<1>,1|O<2>}	C(C[5a]C[5a]N[5a])(H)(O)	118.0790	0.000	1	118.0790	0.000	1	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHO){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]N[5a])(H)(O)	124.1010	0.000	2	124.1010	0.000	2	122.8042	1.450	58	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:S-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(H)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHS){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(H)(S)	124.2390	0.000	1	124.2390	0.000	1	124.2390	0.000	1	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(O)2	122.1920	0.000	1	122.1920	0.000	1	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	121.1050	0.000	1	121.1050	0.000	1	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	120.9220	0.144	2	120.9220	0.021	2	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(O)2	121.5555	0.128	2	121.5555	0.016	2	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(O)2	119.7890	0.000	1	120.1350	0.180	4	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){3|C<3>}	C(C[5a]C[5a]N[5a])(O)2	120.2503	0.436	3	120.1350	0.180	4	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(COO){1|H<1>,2|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	120.9550	0.000	1	120.9550	0.000	1	120.8861	0.549	11	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)2	122.6310	0.000	1	122.6310	0.000	1	122.6310	0.000	1	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Ag)(N[5a]C[5a]H)(CHH){2|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|H<1>}	C(C[5a]N[5a]2)(H)2	121.0160	0.000	1	121.0160	0.000	1	121.8945	1.544	2	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:1:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a]H)(CHH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C(C[5a]N[5a]2)(H)2	122.7730	0.000	1	122.7730	0.000	1	121.8945	1.544	2	122.4763	1.986	77	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5,5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H)	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5,5a,6]C)(C[5a]C[5,5a,6]H)(H){2|C<4>}	C(C[5a]C[5,5a,6]N[5a])(OC)(O)	119.2125	0.459	2	119.2125	0.211	2	119.2125	0.211	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5,5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5,5a]C[5,5a]C[5,5])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H)	C(C[5a]C[5,5a]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5,5a]N[5a])(OC)(O)	119.7800	0.000	2	119.7800	0.000	2	119.7800	0.000	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,5a]C)2(H)	C(C[5a]C[5a,5a]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C(C[5a]C[5a,5a]N[5a])(OC)(O)	116.5390	0.000	2	116.5390	0.000	2	116.5390	0.000	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C(C[5a]C[5a,6]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|C<4>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	120.0900	0.000	1	120.0900	0.000	1	117.1040	8.836	3	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C(C[5a]C[5a,6]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	115.6110	2.073	2	115.6110	4.298	2	117.1040	8.836	3	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(CHN){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(NC[6a])(H)	119.0615	0.832	2	119.0615	0.693	2	119.0615	0.693	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6a]C)2(H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	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>}	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	120.1670	0.000	1	120.1670	0.000	1	120.5200	0.249	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	120.8730	0.000	1	120.8730	0.000	1	120.5200	0.249	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	116.7130	0.000	1	117.1717	0.360	3	118.2642	1.650	6	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]H)(COO){1|S<2>,3|C<3>}	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.4010	0.636	2	117.1717	0.360	3	118.2642	1.650	6	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	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(C[5a]C[5a]N[5a])(OC)(O)	119.1475	0.326	2	119.1475	0.106	2	118.2642	1.650	6	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	N[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.7750	0.000	1	119.7750	0.000	1	118.2642	1.650	6	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	118.0410	0.000	1	118.0410	0.000	1	118.4167	0.383	3	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	119.1310	0.000	1	119.1310	0.000	1	118.4167	0.383	3	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]S)(N[5a]C[5a,6]H)(COO){2|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	118.0780	0.000	1	118.0780	0.000	1	118.4167	0.383	3	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	119.2860	0.000	1	119.2860	0.000	1	121.3424	1.510	5	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	121.8565	0.502	4	121.8565	0.252	4	121.3424	1.510	5	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NN)(O)	118.2480	0.000	1	118.2480	0.000	1	120.5315	10.429	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	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(C[5a]C[5a]N[5a])(NC[5])(O)	122.8150	0.000	1	122.8150	0.000	1	120.5315	10.429	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	116.9400	0.000	1	118.4862	3.470	29	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	118.4151	1.950	22	118.4862	3.470	29	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.7660	0.000	1	118.4862	3.470	29	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.8524	1.765	5	118.4862	3.470	29	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(COO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.3075	0.706	2	118.3075	0.499	2	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.2757	0.233	3	117.2757	0.054	3	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.1780	0.000	1	117.3020	0.031	2	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.4260	0.000	1	117.3020	0.031	2	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.3020	0.000	1	119.3020	0.000	1	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.3593	0.698	8	119.3593	0.488	8	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	123.2980	0.000	1	123.2980	0.000	1	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(ONi)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(ONi)(O)	120.6470	0.000	1	120.6470	0.000	1	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(COO){2|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	119.5500	0.000	1	119.5500	0.000	1	118.6837	3.028	48	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(NC[5a])(H)	120.0050	0.000	1	120.0050	0.000	1	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	119.3740	0.000	1	119.3740	0.000	1	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(NN)(H)	122.5690	0.393	2	122.1312	0.346	4	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	121.6935	0.343	2	122.1312	0.346	4	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(NC)(H)	123.5330	0.000	1	123.5330	0.000	1	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	124.1014	0.995	10	124.1014	0.990	10	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5])(H)	123.5320	0.574	2	123.5320	0.330	2	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a])(H)	122.3347	1.372	3	122.3347	1.881	3	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	124.0126	2.061	5	124.0126	4.249	5	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	123.9150	0.808	28	123.9150	0.652	28	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	122.7125	1.314	4	122.7125	1.726	4	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	122.7120	1.073	4	123.5301	2.465	11	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	123.9976	1.682	7	123.5301	2.465	11	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[3x6])(H)	122.3405	0.114	2	122.3405	0.013	2	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	124.1692	1.635	5	124.1692	2.673	5	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	122.3817	1.838	3	123.2035	2.396	16	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	123.3932	1.491	13	123.2035	2.396	16	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	121.5595	1.605	4	121.5595	2.576	4	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC)(H)	122.8243	1.178	3	122.8243	1.388	3	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	122.3260	1.831	2	123.2625	1.446	11	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	123.4706	1.058	9	123.2625	1.446	11	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C(C[5a]C[5a]N[5a])(NN)(H)	124.4278	3.524	8	124.4278	12.416	8	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]H)(CHN){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cl<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	122.2425	0.278	2	122.2425	0.077	2	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	123.3830	0.000	1	123.3830	0.000	1	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	123.4755	0.385	2	123.4755	0.149	2	123.4154	2.625	124	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[5])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NC[5])(O)	116.2000	0.000	1	116.2000	0.000	1	120.1484	10.012	5	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NN)(O)	119.0950	0.520	2	119.0950	0.271	2	120.1484	10.012	5	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(O)	121.8280	0.000	1	121.8280	0.000	1	120.1484	10.012	5	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:O-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(NC)(O)	124.5240	0.000	1	124.5240	0.000	1	120.1484	10.012	5	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OB)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OB)(H)	125.5230	0.000	1	125.5230	0.000	1	124.4610	2.256	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OIr)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OIr)(H)	123.3990	0.000	1	123.3990	0.000	1	124.4610	2.256	2	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.3580	0.000	1	122.3580	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OP)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(OP)(O)	116.8670	0.499	2	116.8670	0.249	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.3850	0.940	2	118.3850	0.884	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<2>,1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.7420	0.000	1	118.5294	2.966	5	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.3215	0.723	2	118.5294	2.966	5	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.9750	0.000	1	118.5294	2.966	5	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|H<1>,1|S<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|S<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.2870	0.000	1	118.5294	2.966	5	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<2>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.7130	0.076	2	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.4277	0.694	11	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.9600	1.576	5	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.6900	0.000	1	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.7523	0.432	3	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.2775	2.481	2	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.2298	1.996	9	118.6515	2.957	33	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.9050	0.000	1	119.9050	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.6635	0.141	2	118.6635	0.020	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.3350	0.000	1	119.0086	1.831	7	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.9940	1.124	2	119.0086	1.831	7	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.2795	0.569	2	119.0086	1.831	7	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.5890	0.734	2	119.0086	1.831	7	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(OH)(O)	120.7180	0.675	2	120.7180	0.455	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.6350	0.636	2	118.9733	1.516	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.6500	0.000	1	118.9733	1.516	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	117.6072	1.045	4	118.1688	3.516	6	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.2920	3.244	2	118.1688	3.516	6	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.0105	0.950	2	118.0105	0.902	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(COO){1|Cl<1>,3|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	116.6460	1.176	3	116.6460	1.384	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.0583	0.690	3	120.7623	1.801	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.2310	0.000	1	120.7623	1.801	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.0927	1.522	8	120.7623	1.801	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC[5])(O)	121.0560	1.023	3	121.0560	1.047	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC[6])(O)	120.2790	0.000	1	120.2790	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OH)(O)	121.2950	0.000	1	121.2950	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.1920	0.000	1	121.1920	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.8770	0.500	3	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.6090	0.000	1	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	N[5a](C[5a]C[5a]C)2(H){1|F<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.7575	0.216	2	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.1150	0.219	2	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.8030	0.000	1	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.6905	0.310	2	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.0280	0.000	1	120.5164	0.375	12	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC[6])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(OC[6])(O)	122.4910	0.000	1	122.4910	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.5540	0.000	1	120.6323	1.183	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.6715	1.535	2	120.6323	1.183	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|Br<1>,2|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.8710	0.000	1	120.8710	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.4245	3.409	2	121.4245	11.621	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]N[6])(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.6180	0.000	1	119.6180	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<4>,1|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.7160	3.439	2	122.7160	11.829	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.2345	2.577	2	119.7827	3.934	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(COO){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	118.8790	0.000	1	119.7827	3.934	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|S<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.7360	0.000	1	120.7360	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(COO){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|S<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.1700	3.779	2	120.1700	14.279	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(COO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	116.0490	0.738	2	116.0490	0.545	2	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	120.0850	0.000	1	120.0850	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(OMn)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(OMn)(O)	120.5470	0.000	1	120.5470	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.6817	0.067	3	119.6817	0.005	3	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO)	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(COO){1|C<3>}	N[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	120.4320	0.000	1	120.4320	0.000	1	119.4447	3.559	123	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O-2:S-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(OC)(S)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(COS){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C(C[5a]C[5a]N[5a])(OC)(S)	119.7200	0.000	1	119.7200	0.000	1	119.7200	0.000	1	120.8300	7.410	332	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-2:C-2:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(CN)2	126.6610	0.000	1	126.6610	0.000	1	126.6610	0.000	1	126.6610	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:2:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	122.5867	0.395	10	122.5867	0.156	10	122.5867	0.156	10	122.5867	0.156	10	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a,6,6]C)2(H)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(H)	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>}	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(H)	126.4323	0.856	4	126.4323	0.733	4	126.4323	0.733	4	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H)	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	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>}	N[5a](C[5a]C[5a,6]C)(C[5a]C[5a,6]H)(H){2|O<2>}	C(C[5a]C[5a,6]N[5a])(CC[5a]C)(H)	128.7610	0.000	1	128.7610	0.000	1	128.7610	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a,6]C)2(H)	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CC[5a]H){1|H<1>,4|C<4>}	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	128.0640	0.000	1	128.0640	0.000	1	128.0640	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a,6a]C)2(H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(H)	126.8367	2.220	3	126.8367	4.928	3	126.8367	4.928	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]H)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	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>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	126.4705	0.005	2	126.4705	0.000	2	126.4705	0.000	2	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	120.9850	0.291	2	121.3558	0.229	4	121.4448	0.212	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]C)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.7265	0.230	2	121.3558	0.229	4	121.4448	0.212	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H)	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	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(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.8010	0.000	1	121.8010	0.000	1	121.4448	0.212	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	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(C[5a]C[5a]N[5a])(CC[5]H)(H)	120.4040	0.000	1	120.4040	0.000	1	121.0458	6.444	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	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(C[5a]C[5a]N[5a])(CCC)(H)	116.9070	0.000	1	116.9070	0.000	1	121.0458	6.444	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.7120	0.764	2	122.7120	0.583	2	121.0458	6.444	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	122.4940	0.000	1	122.4940	0.000	1	121.0458	6.444	5	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]O)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	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(C[5a]C[5a]N[5a])(CC[6a]O)(O)	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O){2|C<3>}	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(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	117.2600	0.000	1	117.2600	0.000	1	117.2600	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.9360	0.000	1	120.9360	0.000	1	121.8010	20.657	6	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	117.1540	0.000	1	117.1540	0.000	1	121.8010	20.657	6	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	125.6037	1.183	3	125.6037	1.400	3	121.8010	20.657	6	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	115.9050	0.000	1	115.9050	0.000	1	121.8010	20.657	6	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	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(C[5a]C[5a]N[5a])(NCH)(O)	115.9430	0.000	1	115.9430	0.000	1	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	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(C[5a]C[5a]N[5a])(NHN)(O)	116.6110	0.000	1	116.6110	0.000	1	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	117.4617	0.365	3	117.4617	0.133	3	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NN[5]H)(O)	116.0110	0.000	1	116.0110	0.000	1	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	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(C[5a]C[5a]N[5a])(NC[5a]H)(O)	115.1235	1.729	2	115.1235	2.989	2	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	116.2860	0.000	1	116.2860	0.000	1	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	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(C[5a]C[5a]N[5a])(NC[6a]H)(O)	118.1534	0.942	5	118.3745	0.621	10	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	118.5956	0.623	5	118.3745	0.621	10	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	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(C[5a]C[5a]N[5a])(NHN)(O)	125.3100	0.000	1	122.6430	14.226	2	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	119.9760	0.000	1	122.6430	14.226	2	117.9292	4.898	21	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(S)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(CNS){2|C<3>}	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(C[5a]C[5a]N[5a])(NC[6a]H)(S)	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	115.4800	0.064	2	115.4800	0.004	2	115.4800	0.004	2	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	117.8247	0.186	3	117.8247	0.035	3	117.8247	0.035	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)	125.3033	0.169	3	125.3033	0.028	3	125.3033	0.028	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|S<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	124.9740	0.293	2	124.9740	0.086	2	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	124.0570	1.021	2	124.0570	1.043	2	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCC)(H)	126.1200	0.000	1	126.1200	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.3053	0.424	4	125.3053	0.180	4	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(CCN)(H)	127.5210	0.024	2	127.5210	0.001	2	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	126.8430	0.000	1	125.9403	0.619	3	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])(CC[5]H)(H)	125.4890	0.129	2	125.9403	0.619	3	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(CCH){1|C<3>,1|O<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(C[5a]C[5a]N[5a])(CC[5]H)(H)	127.4320	0.000	1	127.4320	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	119.2880	0.000	1	119.2880	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	124.0740	0.000	1	124.0740	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	125.4310	0.000	1	125.4310	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	123.4868	1.657	8	123.4868	2.746	8	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(H)	119.4715	0.162	2	119.4715	0.026	2	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	119.8410	0.000	1	119.8410	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(H)	124.1140	0.000	1	124.1140	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	126.5900	0.000	1	126.5900	0.000	1	124.2540	5.754	31	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(O)	119.0920	0.000	1	119.0920	0.000	1	121.0133	1.050	7	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(O)	121.1758	0.559	5	121.1758	0.312	5	121.0133	1.050	7	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CN[6]Se)(O)	122.1220	0.000	1	122.1220	0.000	1	121.0133	1.050	7	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:Br-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	125.6565	1.323	2	125.1767	1.566	3	125.1767	1.566	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:Br-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	124.2170	0.000	1	125.1767	1.566	3	125.1767	1.566	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	125.1250	0.000	1	125.1250	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	126.0800	0.066	2	126.0800	0.004	2	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.7740	2.371	3	125.8228	1.570	42	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.4302	1.017	26	125.8228	1.570	42	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.7123	0.905	3	125.8228	1.570	42	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.1942	0.510	4	125.8228	1.570	42	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	128.3560	0.000	2	125.8228	1.570	42	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.3560	0.250	4	125.8228	1.570	42	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(H)	123.5370	0.000	1	123.5370	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.5175	0.958	2	122.9643	6.739	3	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,3|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.8580	0.000	1	122.9643	6.739	3	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	126.6187	0.559	3	125.4994	2.509	5	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.8205	0.129	2	125.4994	2.509	5	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.3990	0.000	1	123.3990	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.1100	0.519	2	125.1100	0.269	2	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	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>}	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(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	120.0670	0.000	1	120.0670	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	121.7140	0.083	2	121.7140	0.007	2	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	120.3095	0.511	2	120.3095	0.261	2	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	123.3890	0.000	1	123.3890	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.6865	0.359	4	125.5452	4.382	33	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	125.4096	2.254	27	125.5452	4.382	33	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	127.0940	1.546	2	125.5452	4.382	33	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(H)	119.2860	0.000	1	119.2860	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	129.9400	0.000	2	129.9400	0.000	2	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(H)	131.1680	0.000	1	131.1680	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]N[5,6]C[5])(H)	127.8360	0.000	1	127.8360	0.000	1	125.3867	4.926	101	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(O)	128.0430	0.000	1	128.0430	0.000	1	128.0430	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C(C[5a]C[5a]N[5a])2(H)	129.2218	2.028	4	129.2218	4.112	4	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(H)	127.8870	0.000	1	127.8870	0.000	1	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.8080	0.000	1	126.1886	2.611	17	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.1206	1.907	10	126.1886	2.611	17	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	124.7960	0.000	2	126.1886	2.611	17	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])2(H)	126.9000	0.951	4	126.1886	2.611	17	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(H)	128.0300	1.063	2	128.0287	0.566	3	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(H)	128.0260	0.000	1	128.0287	0.566	3	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	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(C[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)	129.8830	0.000	1	129.8830	0.000	1	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])2(H)	130.0193	0.747	6	130.0193	0.558	6	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C(C[5a]C[5a]N[5a])2(H)	131.1700	0.000	1	131.1700	0.000	1	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<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(C[5a]C[5a]N[5a])2(H)	127.5970	0.000	1	127.5970	0.000	1	127.7304	4.714	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	125.9130	0.000	1	125.2265	0.943	2	121.8654	16.618	7	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	124.5400	0.000	1	125.2265	0.943	2	121.8654	16.618	7	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(H)	120.5210	4.097	5	120.5210	16.784	5	121.8654	16.618	7	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	118.0540	0.000	1	119.6623	4.737	3	119.6623	4.737	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6]O){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[6]C[5a,6]2)(O)	120.4665	2.365	2	119.6623	4.737	3	119.6623	4.737	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CC[6a]H){1|C<4>,1|S<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){1|C<4>,1|O<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	132.9807	0.964	3	132.9807	0.930	3	132.9807	0.930	3	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Br<1>,1|Cl<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	115.4350	0.000	1	115.4350	0.000	1	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.2110	0.000	1	118.3253	0.024	3	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.3825	0.166	2	118.3253	0.024	3	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<2>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	117.9076	0.213	5	117.9076	0.045	5	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|S<2>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|S<2>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	114.6990	0.588	2	114.6990	0.346	2	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.5880	0.000	1	118.6733	0.012	3	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.7950	0.000	1	118.6733	0.012	3	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]O){4|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.6370	0.000	1	118.6733	0.012	3	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.4827	0.832	3	120.4827	0.692	3	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.1945	0.308	2	120.1455	0.465	4	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.0965	1.136	2	120.1455	0.465	4	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.6893	1.746	4	120.2258	8.479	6	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	123.2990	2.216	2	120.2258	8.479	6	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	122.8220	0.000	1	122.8220	0.000	1	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.9800	0.508	2	120.9800	0.258	2	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(CC[6a]O){2|Cl<1>,2|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.5200	0.832	2	118.5200	0.691	2	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CC[6a]O){1|N<3>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.5665	0.435	2	118.5665	0.189	2	119.0502	4.495	34	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	124.4430	0.000	1	124.4430	0.000	1	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	126.1220	0.595	2	126.1220	0.354	2	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCdC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NCdC)(H)	125.8270	0.000	1	125.8270	0.000	1	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NPdN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NPdN)(H)	125.6200	0.000	1	125.6200	0.000	1	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NPtC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NPtC)(H)	127.4500	0.000	1	127.4500	0.000	1	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Mg)(H)	126.3585	0.658	4	126.3585	0.433	4	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])(NCH)(H)	126.3920	0.409	5	126.3920	0.167	5	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[3]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])(NC[3]H)(H)	124.5190	0.000	1	124.5190	0.000	1	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])(NC[6]H)(H)	125.9313	1.632	3	125.9313	2.664	3	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	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(C[5a]C[5a]N[5a])(NC[6a]H)(H)	127.6190	0.000	1	127.6190	0.000	1	126.1455	0.951	20	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CNO){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|Br<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	117.9575	0.549	4	117.9575	0.301	4	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|C<4>}	C(C[5a]C[5a]N[5a])(NHN)(O)	117.8555	0.477	2	117.8555	0.228	2	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CNO){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.3358	0.447	4	123.3358	0.200	4	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	116.9364	1.082	5	116.9364	1.171	5	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	119.3735	3.665	10	119.3735	13.431	10	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	117.8620	0.000	2	117.8613	0.000	3	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CNO){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	117.8600	0.000	1	117.8613	0.000	3	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	120.2072	2.694	6	120.2072	7.257	6	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	116.0070	0.000	1	116.0070	0.000	1	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	119.0560	0.120	2	120.2898	2.844	9	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	120.6423	1.771	7	120.2898	2.844	9	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(O)	121.4240	0.000	1	121.4240	0.000	1	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	119.6610	0.871	2	119.6610	0.759	2	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	117.6350	0.000	1	117.6350	0.000	1	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	117.2530	1.014	2	117.2530	1.028	2	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:O-1:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CNO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	119.7300	0.000	1	119.7300	0.000	1	119.3208	6.791	51	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:S-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(NHH)(S)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(S)	121.8270	0.000	1	121.8270	0.000	1	121.8270	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5]-3:O-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CN[5]O){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|O<2>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	115.7320	0.000	1	115.7320	0.000	1	115.7320	0.000	1	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	123.1585	0.489	2	123.1585	0.239	2	125.8240	9.583	4	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(O)	128.4895	0.302	2	128.4895	0.091	2	125.8240	9.583	4	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:H-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[6]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	126.7520	0.000	1	126.7520	0.000	1	126.6600	0.017	2	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[6]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(N[6]B[6]N[6])(H)	126.5680	0.000	1	126.5680	0.000	1	126.6600	0.017	2	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O)	N[5a](C[5a]C[5a]C)2(H)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(O)	126.6440	1.351	2	126.6440	1.824	2	126.6440	1.824	2	123.2315	16.729	364	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a,6a]C)2(H)	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCC){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(COO)(CN)	123.4985	0.132	2	123.4985	0.017	2	123.4985	0.017	2	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCO)(CN)	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CCC){2|C<3>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|O<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCO)(CN)	121.4490	0.000	1	121.4490	0.000	1	121.4490	0.000	1	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-2:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCH)(NN)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CNN){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(NN)	120.6530	0.000	1	120.6530	0.000	1	120.6530	0.000	1	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CN)	124.0940	0.725	2	124.0940	0.526	2	124.0940	0.526	2	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC)	126.1545	0.362	8	126.1545	0.131	8	125.5918	2.720	11	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(CN)	124.0913	2.915	3	124.0913	8.497	3	125.5918	2.720	11	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:S-2:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]S){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	120.8508	1.058	12	120.8508	1.118	12	120.8508	1.118	12	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(NC[6a])	122.4755	1.498	4	122.4755	2.243	4	122.4755	2.243	4	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(ORe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(ORe)	119.4830	0.000	1	119.4830	0.000	1	119.4830	0.000	1	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(SCo)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(SCo)	122.0677	0.720	3	122.0677	0.518	3	122.2008	0.465	5	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(SHg)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(SHg)	122.4005	0.831	2	122.4005	0.690	2	122.2008	0.465	5	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)	120.9245	0.808	2	120.9245	0.653	2	120.9245	0.653	2	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[5])	123.0880	0.000	1	123.0880	0.000	1	123.0880	0.000	1	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NHH)(NO)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NHH)(NO)	119.8140	0.000	1	119.8140	0.000	1	119.8140	0.000	1	122.6546	5.231	43	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.6968	0.536	6	123.6968	0.287	6	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]C)(N[5a]C[5a]H){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.4925	0.021	2	123.4925	0.000	2	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	126.3878	0.850	6	126.3878	0.722	6	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	122.4996	2.040	13	122.5996	3.982	14	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.9000	0.000	1	122.5996	3.982	14	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.8152	2.550	4	123.8152	6.502	4	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.9420	0.823	2	125.9420	0.677	2	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)	126.6009	2.914	8	126.6009	8.492	8	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	124.9720	0.047	2	124.9720	0.002	2	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	122.3575	2.084	2	124.4532	2.773	9	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	125.2748	1.175	5	124.4532	2.773	9	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	124.4950	0.396	2	124.4532	2.773	9	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.1589	2.368	85	125.0497	5.629	89	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.1800	0.382	2	125.0497	5.629	89	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	121.6130	0.000	1	125.0497	5.629	89	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Pd<4>,1|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	122.9430	0.000	1	125.0497	5.629	89	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.1907	0.967	3	125.1907	0.935	3	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.3720	0.000	1	126.3720	0.000	1	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.5700	0.000	1	126.5700	0.000	1	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	127.7560	0.000	1	127.7560	0.000	1	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	122.8338	1.124	4	122.8338	1.264	4	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	119.6423	0.907	4	119.6423	0.822	4	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	127.0295	2.705	2	127.0295	7.315	2	124.7058	6.034	158	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])2	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])2	125.9930	1.060	4	125.9930	1.123	4	125.9930	1.123	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5,5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5,5a]C)2(H)	C(C[5a]C[5,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5,5a]C)2(H){2|C<3>}	C(C[5a]C[5,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	125.1981	0.474	9	125.1981	0.224	9	125.1981	0.224	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a,5a]C)2(H)	C(C[5a]C[5a,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a,5a]C)2(H){2|C<3>}	C(C[5a]C[5a,5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	125.9820	0.864	2	125.9820	0.747	2	125.9820	0.747	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a,6,6]C)2(H)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(C[6a]C[6a]2)	125.9890	0.000	1	125.9890	0.000	1	125.9890	0.000	1	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a,6]C)2(H)	C(C[5a]C[5a,6]N[5a])2(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a,6]C)2(H){2|C<4>}	C(C[5a]C[5a,6]N[5a])2(C[6a]C[6a]2)	124.2580	0.281	2	124.2580	0.079	2	124.2580	0.079	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]N)(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	123.1110	0.000	1	123.1110	0.000	1	122.8450	0.142	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a,6a]C)2(H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(C[6a]C[6a]2)	122.5790	0.000	1	122.5790	0.000	1	122.8450	0.142	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|Br<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.9055	0.431	4	123.9055	0.185	4	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(CC[5a]C[6a])(N[5a]C[5a]H){1|Br<1>,1|C<3>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|Br<1>,1|C<3>,1|N<2>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	119.5630	0.000	1	119.5630	0.000	1	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	120.9775	0.704	2	120.9775	0.495	2	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(CC[5a]C[6a])(N[5a]C[5a]H){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	122.6394	1.095	13	122.6394	1.200	13	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.1270	0.091	2	123.1270	0.008	2	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.2860	0.000	1	125.2860	0.000	1	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|Ni<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.7140	0.000	1	123.7140	0.000	1	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6a])(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6a])(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|Pd<4>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.6880	0.000	1	123.6880	0.000	1	122.8158	1.909	25	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5])	N[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5]){2|C<3>}	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(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.2065	0.944	2	122.2065	0.891	2	122.2065	0.891	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5])	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5]){1|C<3>,1|S<2>}	N[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.4200	0.000	1	122.4200	0.000	1	122.4200	0.000	1	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5]){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	126.2550	0.271	5	126.2550	0.074	5	126.2550	0.074	5	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(COO)	121.3110	0.000	1	121.3110	0.000	1	122.5669	7.837	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(COO)	125.1163	3.993	3	125.1163	15.941	3	122.5669	7.837	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHN)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	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(C[5a]C[5a]N[5a])(CHN)(COO)	121.6755	0.456	2	121.6755	0.208	2	122.5669	7.837	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CHN)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	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(C[5a]C[5a]N[5a])(CHN)2	120.9170	0.000	1	120.9170	0.000	1	122.5669	7.837	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	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(C[5a]C[5a]N[5a])(CN[5]H)(COO)	120.4390	0.000	1	121.0870	0.840	2	122.5669	7.837	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CN[5]H)(COO)	121.7350	0.000	1	121.0870	0.840	2	122.5669	7.837	9	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N){1|C<3>,1|N<2>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NCH)	117.7400	0.000	1	117.7400	0.000	1	117.7400	0.000	1	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[5a]C[6a]){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	116.7940	0.000	1	116.7940	0.000	1	122.2485	59.503	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a])	N[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a]){2|C<3>}	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(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	127.7030	0.000	1	127.7030	0.000	1	122.2485	59.503	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	120.4350	0.000	1	120.4350	0.000	1	120.6689	4.271	7	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[5a]H)	119.7130	1.043	3	119.7130	1.088	3	120.6689	4.271	7	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	122.3060	0.000	1	122.3060	0.000	1	120.6689	4.271	7	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	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(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	118.4940	0.000	1	118.4940	0.000	1	120.6689	4.271	7	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHS)	124.3080	0.000	1	124.3080	0.000	1	120.6689	4.271	7	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	121.0860	0.000	1	121.0860	0.000	1	123.1025	8.133	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.1190	0.000	1	125.1190	0.000	1	123.1025	8.133	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:B[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(B[5]O[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(B[5]O[5]2)	126.3230	0.000	1	126.3230	0.000	1	126.3230	0.000	1	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]S[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]S[5]2)	122.5890	0.617	2	122.5890	0.380	2	122.5890	0.380	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6]C[6]2)	124.9345	2.445	8	124.9345	5.976	8	124.9345	5.976	8	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5])(C[6a]C[6a]2)	121.1600	0.000	1	121.1600	0.000	1	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<2>,1|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<2>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.8800	0.417	2	123.8931	4.007	14	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	120.0210	0.144	2	123.8931	4.007	14	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.0701	0.646	10	123.8931	4.007	14	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	120.2122	0.817	4	120.2122	0.668	4	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	120.7553	0.468	7	120.7553	0.219	7	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	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>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.6520	0.000	1	124.6520	0.000	1	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.2920	0.494	2	123.0999	5.818	8	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6a]C[5]){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.7025	2.520	6	123.0999	5.818	8	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]Cu)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Cu)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.1270	0.000	1	122.1270	0.000	1	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|F<1>}	N[5a](C[5a]C[5a]C)2(H){2|F<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.2040	0.249	2	125.2040	0.062	2	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	119.0428	0.641	13	119.6110	2.829	15	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.0430	0.000	1	119.6110	2.829	15	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Cl<1>,1|C<3>}	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(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.5660	0.000	1	119.6110	2.829	15	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.9440	0.000	1	124.9440	0.000	1	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.6770	0.974	3	123.1319	0.646	22	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.2037	0.780	19	123.1319	0.646	22	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.0288	0.447	9	125.0288	0.200	9	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5,5]N[5])(C[6a]C[6a]2)	124.7920	4.232	4	124.7920	17.913	4	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	128.0840	0.458	2	125.6456	2.607	380	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.6843	1.567	369	125.6456	2.607	380	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.4567	1.292	6	125.6456	2.607	380	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.6357	1.055	3	125.6456	2.607	380	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]N[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]N[6a]2)	125.7195	1.283	4	125.7195	1.646	4	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]P[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]P[5])(C[6a]C[6a]2)	124.9740	0.000	1	124.9740	0.000	1	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(C[6a]C[6a]2)	127.0950	0.000	1	127.0950	0.000	1	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	123.0936	0.787	5	123.0498	2.608	9	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.6630	0.000	1	123.0498	2.608	9	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	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(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.5120	0.150	2	123.0498	2.608	9	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	122.2930	0.000	1	123.0498	2.608	9	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.1598	0.422	5	124.5697	2.232	6	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	121.6190	0.000	1	124.5697	2.232	6	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.1448	1.517	16	125.1448	2.302	16	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	120.8510	1.052	2	120.8510	1.107	2	125.0303	4.535	508	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:N-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]N){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(NOO)	122.2687	1.184	6	122.2687	1.403	6	122.2687	1.403	6	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])2(CHH)	121.4168	0.873	4	121.4168	0.762	4	121.4168	0.762	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[5]C[5]N[5])	126.1745	0.568	2	126.1745	0.322	2	123.4942	9.686	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[5]N[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|O<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(C[5a]C[5a]N[5a])2(C[5]N[5]2)	120.8140	0.006	2	120.8140	0.000	2	123.4942	9.686	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])3	122.4790	0.000	1	122.4790	0.000	1	122.4790	0.000	1	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	123.6960	0.569	2	123.6960	0.323	2	123.1740	0.711	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]C[6]){4|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])2(C[6]C[6]2)	122.6520	0.849	2	122.6520	0.720	2	123.1740	0.711	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]N[6])(C[6a]C[6a]2)	128.1618	0.873	5	128.1618	0.762	5	128.1618	0.762	5	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	125.0940	0.000	1	125.0940	0.000	1	125.7017	0.278	3	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	126.0055	0.043	2	126.0055	0.002	2	125.7017	0.278	3	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	126.3920	2.171	2	124.8830	9.187	3	124.3953	9.742	11	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[5]C[5]N[5])	121.8650	0.000	1	124.8830	9.187	3	124.3953	9.742	11	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(C[5]C[5]2)	124.2124	3.339	8	124.2124	11.151	8	124.3953	9.742	11	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(C[6a]C[6a]2)	121.8870	0.423	2	121.8870	0.179	2	127.1938	21.399	6	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	129.8473	2.728	4	129.8473	7.444	4	127.1938	21.399	6	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C(C[5a]C[5a]N[5a])(NHH)(NOU)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CNN){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C(C[5a]C[5a]N[5a])(NHH)(NOU)	119.6725	0.053	2	119.6725	0.003	2	119.6725	0.003	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])2	128.3375	0.315	2	128.3375	0.099	2	128.3375	0.099	2	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	123.0120	0.000	1	123.0120	0.000	1	125.0968	2.740	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	124.7420	0.000	1	124.7420	0.000	1	125.0968	2.740	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	126.3165	0.879	2	126.3165	0.773	2	125.0968	2.740	4	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	128.0530	0.000	1	128.0530	0.000	1	128.0530	0.000	1	124.7759	5.562	804	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a,6,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a,6,6]C)2(H)	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	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>}	N[5a](C[5a]C[5a,6,6]C)2(H){2|C<4>}	C(C[5a]C[5a,6,6]N[5a])(C[5]C[5,6,6]N[5])(CF3)	122.5460	0.622	3	122.5460	0.387	3	122.5460	0.387	3	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a,6a]C)2(H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5]C){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)2(H){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])(CF3)	121.6920	0.000	1	121.6920	0.000	1	121.6920	0.000	1	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCC){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	124.5400	0.117	2	124.5400	0.014	2	124.4341	5.339	7	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]C)(CH3)	123.7613	2.831	4	123.7613	8.012	4	124.4341	5.339	7	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	126.9140	0.000	1	126.9140	0.000	1	124.4341	5.339	7	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	122.0210	0.000	1	122.0210	0.000	1	124.6620	3.943	13	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CH3)	121.0645	0.105	2	121.0645	0.011	2	124.6620	3.943	13	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CF3)	125.6280	0.000	1	125.6280	0.000	1	124.6620	3.943	13	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CC3)	125.1140	0.000	1	125.1140	0.000	1	124.6620	3.943	13	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	125.6919	0.859	7	125.7142	0.637	8	124.6620	3.943	13	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){2|C<3>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(CCHH)	125.8710	0.000	1	125.7142	0.637	8	124.6620	3.943	13	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	121.9110	0.000	1	121.9110	0.000	1	123.6593	3.451	3	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Co)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Co)	125.6100	0.000	1	125.6100	0.000	1	123.6593	3.451	3	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[5]C[5]2Fe)	123.4570	0.000	1	123.4570	0.000	1	123.6593	3.451	3	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(CH3)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]C){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])2(CH3)	121.1675	0.637	2	121.1675	0.406	2	121.1675	0.406	2	123.9410	4.372	29	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	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(C[5a]C[5a]N[5a])(CCCH)(O)	116.4940	0.000	1	116.4940	0.000	1	118.3499	5.390	7	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	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(C[5a]C[5a]N[5a])(CCHH)(O)	117.9930	2.830	3	117.6942	5.698	4	118.3499	5.390	7	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	116.7980	0.000	1	117.6942	5.698	4	118.3499	5.390	7	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	120.5890	0.232	2	120.5890	0.054	2	118.3499	5.390	7	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:H-1:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH)	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCCH)(H)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]H)(CCH){1|Se<1>,1|C<4>}	N[5a](C[5a]N[5a]Se)(C[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C(C[5a]C[5a]N[5a])(CCCH)(H)	129.4670	0.000	1	129.4670	0.000	1	129.4670	0.000	1	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){1|S<2>,1|S<4>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]S)(H){1|C<3>,1|S<2>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	116.6870	0.000	1	116.6870	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(CH3)(O)	118.7350	0.000	1	118.7350	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCO){2|C<4>}	N[5a](C[5a]C[5a]C)2(H){2|C<4>}	C(C[5a]C[5a]N[5a])(CHHS)(O)	117.9240	0.000	1	117.9240	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){2|C<3>,2|C<4>}	N[5a](C[5a]C[5a]C)2(H){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	119.1112	0.335	4	119.1112	0.112	4	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCO){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	118.4530	0.000	1	118.4530	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	118.5720	0.000	1	118.5720	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CC3)(O)	119.4685	0.168	2	119.4685	0.028	2	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCCH)(O)	121.1615	0.910	2	121.1615	0.828	2	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	120.4727	0.957	4	120.4727	0.915	4	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	117.7280	0.000	1	117.7280	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	122.6000	0.000	1	122.6000	0.000	1	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	120.3070	0.605	2	120.3070	0.366	2	119.5671	2.056	21	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C)2(H){2|C<3>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	120.8695	0.441	2	120.8695	0.194	2	120.8695	0.194	2	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(NCHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCHH)(O)	133.2950	0.000	1	133.2950	0.000	1	133.2950	0.000	1	120.1206	11.744	32	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(H){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(NN)	121.2940	0.000	1	121.2940	0.000	1	121.2940	0.000	1	121.2940	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(CH3)(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCC){2|C<3>}	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(C[5a]C[5a]N[5a])(CH3)(CCH)	120.3490	0.161	3	120.3490	0.026	3	120.3490	0.026	3	120.3490	0.026	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:1:	4:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5]O){2|C<3>}	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(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	116.0935	1.221	2	116.0935	1.491	2	116.0935	1.491	2	116.0935	1.491	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHH)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHH){3|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|C<4>}	C(C[5a]C[5a]N[5a])(H)2	126.0930	0.000	1	126.0930	0.000	1	126.0930	0.000	1	125.4980	0.708	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	124.9030	0.000	1	124.9030	0.000	1	124.9030	0.000	1	125.4980	0.708	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO)	N[5a](C[5a]C[5a]C)2(OH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(COO){1|C<3>,1|C<4>}	N[5a](C[5a]C[5a]C)2(OH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.8200	0.000	1	121.8200	0.000	1	121.8200	0.000	1	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N-2:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CHN){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	123.9410	0.000	1	123.9410	0.000	1	123.9410	0.000	1	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(COO){1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.4480	0.000	1	126.4480	0.000	1	124.8997	4.212	4	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){3|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.7620	0.000	1	126.7620	0.000	1	124.8997	4.212	4	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(COO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	123.1945	0.978	2	123.1945	0.956	2	124.8997	4.212	4	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|Br<1>,1|Cl<1>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.8370	0.000	1	121.8370	0.000	1	122.4930	0.861	2	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	123.1490	0.000	1	123.1490	0.000	1	122.4930	0.861	2	123.7933	3.670	8	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCH){4|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)	120.1070	0.000	1	120.1070	0.000	1	120.1070	0.000	1	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH){3|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	121.7740	0.000	1	121.7740	0.000	1	121.9666	1.434	5	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCH){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	121.4380	1.666	2	121.4380	2.775	2	121.9666	1.434	5	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CCS)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(CCS)(H)	122.5915	1.258	2	122.5915	1.582	2	121.9666	1.434	5	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CBrC)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CBrC)(O)	121.1470	0.000	1	121.1470	0.000	1	122.8330	5.685	2	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(O)	124.5190	0.000	1	124.5190	0.000	1	122.8330	5.685	2	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Pd)(CC[5a]H)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Pd)(CC[5a]H){3|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|Pd<4>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])2(H)	125.0350	0.000	1	125.0350	0.000	1	125.0350	0.000	1	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[5a]O){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]N[5a])(O)	123.0410	0.000	1	123.0410	0.000	1	123.0410	0.000	1	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	124.6190	0.000	1	124.6190	0.000	1	124.6190	0.000	1	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:N[6]-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(O)	126.0000	0.000	1	126.0000	0.000	1	126.0000	0.000	1	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO)	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|N<2>}	N[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]C)(N[5a]C[5a]){1|Br<1>,1|Cl<1>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	121.0730	1.782	2	121.0730	3.175	2	121.0730	3.175	2	122.6034	3.796	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(NC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(NC){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.5745	0.343	2	125.5745	0.118	2	125.5745	0.118	2	124.0905	3.027	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(CCH)(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCC){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(CHN)	122.6065	0.391	2	122.6065	0.153	2	122.6065	0.153	2	124.0905	3.027	4	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO)	N[5a](C[5a]C[5a]C)2(OH)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)2(OH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CH3)(O)	118.8430	0.000	1	118.8430	0.000	1	118.8430	0.000	1	125.4611	3.731	15	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CBrCH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CBrCH)(O)	125.5267	0.604	4	125.5267	0.364	4	125.9339	0.408	14	125.4611	3.731	15	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CBrHH)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CBrHH)(O)	126.0790	0.000	1	126.0790	0.000	1	125.9339	0.408	14	125.4611	3.731	15	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|O<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	124.7650	0.000	1	125.8882	0.670	5	125.9339	0.408	14	125.4611	3.731	15	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	126.1690	0.606	4	125.8882	0.670	5	125.9339	0.408	14	125.4611	3.731	15	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:2:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO)	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a])	C(C[5a]C[5a]N[5a])(CHHS)(O)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CCO){2|C<3>}	N[5a](C[5a]C[5a]C)(C[6a]C[6a]2)(N[5a]O[5a]){1|O<1>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CHHS)(O)	126.3618	0.188	4	126.3618	0.035	4	125.9339	0.408	14	125.4611	3.731	15	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(CHO){5|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	126.0480	0.966	2	126.0480	0.933	2	126.0480	0.933	2	127.0748	2.552	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	122.6460	0.000	1	122.6460	0.000	1	122.6460	0.000	1	127.0748	2.552	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:H-1:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO)	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO){2|C<3>,2|H<1>}	N[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]C[5a]H){1|C<2>,2|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	125.9730	0.000	1	125.9730	0.000	1	125.9730	0.000	1	127.0748	2.552	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH){1|Cl<1>,1|P<4>,4|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(C[6a]C[6a]2){1|P<4>,2|C<4>,3|C<3>}	C(C[5a]N[5a]2)(H)2	126.7740	0.000	1	126.7740	0.000	1	127.8332	0.395	10	127.0748	2.552	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH){2|H<1>,4|C<3>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	C(C[5a]N[5a]2)(H)2	127.8590	0.493	8	127.8590	0.243	8	127.8332	0.395	10	127.0748	2.552	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:1:1:	N[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:H-1:	C[5a](N[5a]C[5a]C[6a])2(CHH)	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])2(CHH){1|Cl<1>,1|P<4>,4|C<3>}	N[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(C[6a]C[6a]2){1|Cl<1>,2|C<4>,3|C<3>}	C(C[5a]N[5a]2)(H)2	128.6860	0.000	1	128.6860	0.000	1	127.8332	0.395	10	127.0748	2.552	14	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	N[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	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(C[5a]C[5a]N[5a])(OC)(O)	121.9490	0.000	1	121.9490	0.000	1	121.9490	0.000	1	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	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(C[5a]C[5a]N[5a])(OC)(O)	122.6540	0.000	1	122.6540	0.000	1	122.6540	0.000	1	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CNO){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	131.0140	0.000	1	131.0140	0.000	1	131.0140	0.000	1	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(COO){2|Cl<1>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]C)(CCH){1|Br<1>,1|Cl<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.9100	0.000	1	119.9100	0.000	1	123.6170	10.402	3	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|Ni<4>,1|C<3>}	N[5a](C[5a]C[5a]Ni)(C[5a]C[5a]C)(CC[5a]H){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	125.4705	0.436	2	125.4705	0.190	2	123.6170	10.402	3	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(COO){2|Cl<1>,2|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.7570	0.000	1	121.7570	0.000	1	123.2322	1.690	4	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)2	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)2{1|N<3>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.1630	1.006	2	124.1630	1.011	2	123.2322	1.690	4	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]C){2|Br<1>,1|H<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.8460	0.000	1	122.8460	0.000	1	123.2322	1.690	4	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|C<4>,1|H<1>,4|C<3>}	N[5a](C[5a]C[5a]C)2(C[6a]C[6a]2){3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.6770	0.000	1	121.6770	0.000	1	121.9990	3.863	4	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(COO){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.7910	0.000	1	121.7910	0.000	1	121.9990	3.863	4	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C[6a])(COO){5|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.2640	3.362	2	122.2640	11.300	2	121.9990	3.863	4	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]C){1|N<2>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.7320	0.000	1	121.7320	0.000	1	121.7320	0.000	1	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.2730	0.000	1	124.2730	0.000	1	123.4985	1.200	2	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(OC[5])(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC[5])(O)	122.7240	0.000	1	122.7240	0.000	1	123.4985	1.200	2	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){4|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,6|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.6990	0.000	1	122.6990	0.000	1	123.7493	9.076	6	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|C<4>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	120.3940	0.000	1	123.3370	6.580	3	123.7493	9.076	6	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.8085	0.411	2	123.3370	6.580	3	123.7493	9.076	6	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]O)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|O<2>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	128.6340	0.000	1	128.6340	0.000	1	123.7493	9.076	6	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(COO){3|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(C[6a]C[6a]2){2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.1520	0.000	1	121.1520	0.000	1	123.7493	9.076	6	123.4182	7.105	23	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	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(C[5a]C[5a]N[5a])(CC[5]H)(H)	120.8790	0.000	1	120.8790	0.000	1	120.7225	0.049	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CNO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	120.5660	0.000	1	120.5660	0.000	1	120.7225	0.049	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(NCC)(O)	118.8610	0.000	1	118.8610	0.000	1	119.2290	0.271	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(COO)	C(C[5a]C[5a]N[5a])(NCC)(O)	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>}	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(C[5a]C[5a]N[5a])(NCC)(O)	119.5970	0.000	1	119.5970	0.000	1	119.2290	0.271	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCH){1|N<3>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:F-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF)	C(C[5a]C[5a]N[5a])(CCF)(F)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCF){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCF){3|C<3>}	C(C[5a]C[5a]N[5a])(CCF)(F)	123.4530	0.000	1	123.4530	0.000	1	123.4530	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]O){2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	123.5560	0.000	1	123.5560	0.000	1	123.5560	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.8200	0.000	1	120.8200	0.000	1	120.8200	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-3:	N[5]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO)	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(COO){2|H<1>}	C(N[5]C[5,5,6]S[5])(C[5a]C[5a]N[5a])(O)	123.2600	2.383	2	123.2600	5.678	2	123.2600	5.678	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O)	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]2)(CC[6a]O){2|Cl<1>,2|C<3>}	N[5a](C[5a]C[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]C){1|Br<1>,2|Cl<1>,1|N<3>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	121.0590	0.205	2	121.0590	0.042	2	120.1673	2.406	3	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]2)(CC[6a]O){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]2){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	118.3840	0.000	1	118.3840	0.000	1	120.1673	2.406	3	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	123.1215	2.794	2	123.1215	7.805	2	123.1215	7.805	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5,6]C[5])(H)	125.5380	0.000	1	125.5380	0.000	1	125.5380	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]H){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	122.5260	0.000	1	122.5260	0.000	1	122.5260	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	122.6330	1.445	2	122.6330	2.089	2	122.6330	2.089	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	124.0050	0.000	1	124.0050	0.000	1	124.0050	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:H-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H){1|C<4>,1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]O)(C[6a]C[6a]2){1|N<2>,2|C<3>,3|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	129.4140	0.857	2	129.4140	0.734	2	129.4140	0.734	2	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.8050	0.051	2	120.8253	0.003	3	121.5565	2.140	4	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]O){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.8660	0.000	1	120.8253	0.003	3	121.5565	2.140	4	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	123.7500	0.000	1	123.7500	0.000	1	121.5565	2.140	4	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CNO){1|C<4>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(O)	121.9670	0.000	1	121.9670	0.000	1	121.9670	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N[5]-3:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(O)	127.0580	0.000	1	127.0580	0.000	1	127.0580	0.000	1	122.5995	7.951	28	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CC[6a]C){1|H<1>,5|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(C[6a]C[6a]2){3|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	121.2370	0.000	1	121.2370	0.000	1	121.2370	0.000	1	124.2551	4.678	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(NCH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(NCH){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.9835	0.849	2	126.9835	0.721	2	126.9835	0.721	2	124.2551	4.678	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCH)	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	124.2551	4.678	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:N-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]C)(NC[6a]H)	124.4250	0.000	1	124.4250	0.000	1	124.4250	0.000	1	124.2551	4.678	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:C-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	123.0360	0.563	2	123.0360	0.317	2	123.0360	0.317	2	124.2551	4.678	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CN[5]O)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	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(C[5a]C[5a]N[5a])(CCHH)(O)	127.4500	0.000	1	127.4500	0.000	1	127.4500	0.000	1	124.3747	7.511	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(CCO){1|N<2>,5|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]C){2|H<1>,5|C<3>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	122.1910	0.000	1	122.1910	0.000	1	122.1910	0.000	1	124.3747	7.511	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO)	N[5a](C[5a]N[5a]Cu)(C[5a]C[5a]C)(C[6a]C[6a]2)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(CCO){1|Cu<2>,3|C<3>}	N[5a](C[5a]N[5a]Cu)(C[5a]C[5a]C)(C[6a]C[6a]2){1|O<1>,2|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(O)	123.4830	0.000	1	123.4830	0.000	1	123.4830	0.000	1	124.3747	7.511	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:4:3:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:C-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CCH)	125.4205	0.078	2	125.4205	0.006	2	125.4205	0.006	2	125.4205	0.006	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5,5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(CH3)	C(C[5a]C[5,5a]N[5a])(H)(O)	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>,1|S<2>}	N[5a](C[5a]C[5,5a]C)(C[5a]C[5,5a]H)(CH3){2|S<2>}	C(C[5a]C[5,5a]N[5a])(H)(O)	126.9030	0.000	1	126.9030	0.000	1	126.9030	0.000	1	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	122.4080	0.000	1	122.4080	0.000	1	124.9855	13.287	2	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	127.5630	0.000	1	127.5630	0.000	1	124.9855	13.287	2	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<2>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	127.1110	0.669	2	127.1110	0.447	2	125.4950	8.058	3	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	122.2630	0.000	1	122.2630	0.000	1	125.4950	8.058	3	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	125.2470	0.000	1	125.2470	0.000	1	126.5323	1.108	9	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	126.7610	0.000	1	126.7610	0.000	1	126.5323	1.108	9	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	126.9280	0.767	2	126.9280	0.588	2	126.5323	1.108	9	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C[5])(C[5a]C[5a]C)(CH3){1|Fe<10>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	126.0510	0.000	1	126.0510	0.000	1	126.5323	1.108	9	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	124.7360	0.000	1	124.7360	0.000	1	126.5323	1.108	9	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHO){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){1|Cl<1>}	C(C[5a]C[5a]N[5a])(H)(O)	127.3800	0.569	3	127.3800	0.323	3	126.5323	1.108	9	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(O)2	124.7360	0.822	2	124.7360	0.675	2	123.7570	1.530	4	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-1:O-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(O)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(COO){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C(C[5a]C[5a]N[5a])(O)2	122.7780	0.286	2	122.7780	0.082	2	123.7570	1.530	4	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	126.5720	0.000	1	126.5720	0.000	1	126.5720	0.000	1	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:N[5a]-3:B-4:	C[5a]-3:H-1:H-1:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH)	N[5a](C[5a]C[5a]C)(N[5a]C[5a]U)(BN[5]2H)	C(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH){1|C<4>,1|U<8>}	N[5a](C[5a]C[5a]C)(N[5a]C[5a]U)(BN[5]2H){1|C<4>,1|H<1>}	C(C[5a]C[5a]N[5a])(H)2	126.0380	0.000	1	126.0380	0.000	1	126.0380	0.000	1	125.7042	3.383	21	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a,6]C)2(CH3)	C(C[5a]C[5a,6]N[5a])(OC)(O)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(COO){1|O<1>,3|C<3>}	N[5a](C[5a]C[5a,6]C)2(CH3){2|C<3>}	C(C[5a]C[5a,6]N[5a])(OC)(O)	120.8695	1.193	2	120.8695	1.423	2	120.8695	1.423	2	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CC[6a]HH)	C(C[5a]C[5a,6a]N[5a])(OC)(O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	N[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(OC)(O)	120.1920	0.000	1	120.1920	0.000	1	120.1920	0.000	1	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO)	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(COO){1|C<4>,3|C<3>}	N[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.3170	0.000	1	121.3170	0.000	1	121.3170	0.000	1	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NS)(H)	125.5320	0.000	1	125.5320	0.000	1	125.2903	9.101	4	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	123.9185	4.150	2	123.9185	17.223	2	125.2903	9.101	4	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){1|C<3>,1|N<3>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	127.7920	0.000	1	127.7920	0.000	1	125.2903	9.101	4	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.0200	0.000	1	121.0200	0.000	1	122.1713	1.074	7	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.2560	0.000	1	121.2560	0.000	1	122.1713	1.074	7	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.4570	1.282	3	122.5846	0.856	5	122.1713	1.074	7	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.7760	0.127	2	122.5846	0.856	5	122.1713	1.074	7	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.2780	0.000	1	124.2780	0.000	1	124.2780	0.000	1	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC[6])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6])(H)	124.9340	0.000	1	124.9340	0.000	1	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NC[6a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a])(H)	126.6060	0.000	1	126.6060	0.000	1	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5])(H)	126.0890	0.000	1	126.0890	0.000	1	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[5a])(H)	126.2778	0.703	5	126.2778	0.494	5	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NN)(H)	127.1180	0.117	2	127.1180	0.014	2	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CHN){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	C(C[5a]C[5a]N[5a])(NC)(H)	125.9260	0.000	1	125.9260	0.000	1	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:H-1:	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(NN[5])(H)	C[5a](C[5a]N[5a]S)(N[5a]C[5a]C)(CHN){1|C<4>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|S<2>}	C(C[5a]C[5a]N[5a])(NN[5])(H)	130.3300	0.000	1	130.3300	0.000	1	126.6258	1.858	12	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NC)(O)	123.2750	0.000	1	123.2750	0.000	1	123.2750	0.000	1	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.2790	0.000	1	124.2790	0.000	1	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]O)(CC[6a]HH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.7390	0.000	1	121.7390	0.000	1	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(COO){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	119.7030	0.000	1	119.7030	0.000	1	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCCH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCCH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.7940	0.577	2	124.7940	0.333	2	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.1345	0.291	2	122.6740	0.495	4	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.8690	0.000	1	122.6740	0.495	4	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	123.5580	0.000	1	122.6740	0.495	4	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6]HH)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.1340	0.000	1	122.1340	0.000	1	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.7523	0.604	3	122.7523	0.365	3	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(OH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(OH)(O)	123.7930	0.074	2	123.7930	0.005	2	122.9321	1.831	15	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO)	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]Si)(N[5a]C[5a]S)(COO){1|C<2>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SNOO){1|Si<4>,1|C<2>}	C(C[5a]C[5a]N[5a])(OC)(O)	121.7490	0.000	1	121.7490	0.000	1	121.7490	0.000	1	123.8312	5.837	45	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:C-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC)	N[5a](C[5a]C[5a,6a]C)2(CCHH)	C(C[5a]C[5a,6a]N[5a])(CN)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C)(CCC){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a,6a]C)2(CCHH){2|C<3>}	C(C[5a]C[5a,6a]N[5a])(CN)2	126.1395	0.336	4	126.1395	0.113	4	126.1395	0.113	4	126.4023	1.565	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-2:C-2:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC)	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CN)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC){1|C<3>}	N[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|N<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(CN)2	129.0130	0.000	1	129.0130	0.000	1	129.0130	0.000	1	126.4023	1.565	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:2:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:O-2:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(OCu)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(OCu)2	125.6225	0.863	2	125.6225	0.745	2	125.6225	0.745	2	126.4023	1.565	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[4a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[4a]H){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[4a]C[4a]2)(H)	124.8270	0.000	1	124.8270	0.000	1	124.8270	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	127.8970	0.000	1	127.8970	0.000	1	127.8970	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	124.1360	0.000	1	124.1360	0.000	1	123.4700	10.633	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	120.5000	0.000	1	120.5000	0.000	1	123.4700	10.633	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]C[6a])(H)	120.4040	0.000	1	120.4040	0.000	1	123.4700	10.633	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.1605	3.047	4	125.1605	9.282	4	123.4700	10.633	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	119.1580	0.000	1	119.1580	0.000	1	123.4700	10.633	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.3900	0.000	1	126.3900	0.000	1	123.4700	10.633	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CC[5a]O)(O)	124.2520	0.000	1	124.2520	0.000	1	122.5003	2.307	3	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCC)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(O)	121.6245	0.111	2	121.6245	0.012	2	122.5003	2.307	3	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5]H){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[5]C[5]2)(H)	118.2690	0.000	1	118.2690	0.000	1	118.2690	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	123.0830	0.000	1	123.0830	0.000	1	122.8113	0.454	7	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(NC[6]H)(O)	122.7660	0.726	6	122.7660	0.527	6	122.8113	0.454	7	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]H)(H)	122.9917	1.828	3	122.9917	3.341	3	122.3039	3.300	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	122.0958	2.107	4	122.0958	4.438	4	122.3039	3.300	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	121.0730	0.000	1	121.0730	0.000	1	122.3039	3.300	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(O)	122.6620	0.655	2	122.6620	0.429	2	122.6620	0.429	2	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	122.8520	0.000	1	122.8520	0.000	1	123.0303	0.025	3	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	123.1195	0.036	2	123.1195	0.001	2	123.0303	0.025	3	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])(H)	120.2360	0.000	1	120.2360	0.000	1	120.2360	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CCN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(CCN)(H)	122.3760	0.000	1	122.3760	0.000	1	122.4921	5.251	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	120.4037	0.836	3	120.4037	0.699	3	122.4921	5.251	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.6020	0.000	1	122.6020	0.000	1	122.4921	5.251	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	122.4070	0.000	1	122.4070	0.000	1	122.4921	5.251	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a]C)(CCH){1|O<1>,2|C<3>}	N[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.6790	0.000	1	126.6790	0.000	1	122.4921	5.251	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCH){1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	124.6620	0.000	1	124.6620	0.000	1	122.4921	5.251	8	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	121.2580	0.000	1	121.2580	0.000	1	121.2580	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])2(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])2(O)	127.6180	0.451	2	127.6180	0.204	2	127.6180	0.204	2	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	N[5a](C[5a]C[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	124.3869	0.903	9	124.3869	0.815	9	124.3869	0.815	9	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)	119.1400	0.000	1	119.1400	0.000	1	129.2325	45.378	4	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Ir<8>,1|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Ir)(H)	132.2630	0.000	1	132.2630	0.000	1	129.2325	45.378	4	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NIrC)(H)	C[5a](C[5a]C[5a]Ir)(N[5a]C[5a]C)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Ir<8>,1|H<1>}	C(C[5a]C[5a]N[5a])(NIrC)(H)	132.7635	0.394	2	132.7635	0.155	2	129.2325	45.378	4	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	121.6880	0.000	1	121.6880	0.000	1	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCC)(O)	121.0120	0.000	1	121.0120	0.000	1	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Br<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	122.5020	0.000	1	121.6825	1.343	2	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	120.8630	0.000	1	121.6825	1.343	2	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CNO){1|C<3>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]N)(CC3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(NCH)(O)	126.2090	0.000	1	126.2090	0.000	1	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CH3){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	122.9410	0.936	2	122.9410	0.876	2	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CHHO)	C(C[5a]C[5a]N[5a])(NHH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	N[5a](C[5a]C[5a]Br)(C[5a]C[5a]C)(CHHO){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NHH)(O)	123.3890	0.000	1	123.3890	0.000	1	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	122.6620	0.307	2	122.8617	0.167	3	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.2610	0.000	1	122.8617	0.167	3	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.3093	0.339	3	123.3093	0.115	3	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.3830	0.000	1	122.9985	0.199	4	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NCH)(O)	123.1195	0.162	2	122.9985	0.199	4	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NCH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NCH)(O)	122.3720	0.000	1	122.9985	0.199	4	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NC[5a]H)(O)	121.4600	0.146	2	121.4600	0.021	2	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	122.1295	0.282	2	121.6892	0.815	6	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]C)(O)	121.4690	1.066	4	121.6892	0.815	6	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]H)(O)	122.9320	0.000	1	122.9320	0.000	1	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NHN)(O)	122.3577	0.646	3	122.6218	0.557	4	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(NHN)(O)	123.4140	0.000	1	122.6218	0.557	4	122.5331	1.265	31	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[5a]-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(N[5a]B[5a]N[5a])(H)	120.6223	0.687	3	120.6223	0.472	3	120.6223	0.472	3	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N[6]-3:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(O)	121.1690	0.000	1	121.1690	0.000	1	121.1690	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Pd)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Pd){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	125.6150	0.000	1	125.6150	0.000	1	125.6445	0.002	2	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:N-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PPdNN)	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PPdNN){2|H<1>}	C(C[5a]C[5a]N[5a])(NC[6a]Pd)(H)	125.6740	0.000	1	125.6740	0.000	1	125.6445	0.002	2	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CHN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|Br<1>,1|H<1>}	C(C[5a]C[5a]N[5a])(CHN)(H)	124.2300	0.000	1	124.2300	0.000	1	124.2300	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H)	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(CCH){1|H<1>,2|C<3>,2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6]C[6]2H){2|C<4>,4|C<3>,4|H<1>}	C(C[5a]C[5a]N[5a])(CC[6]C)(H)	126.9290	0.000	1	126.9290	0.000	1	126.9290	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[5]C[5]2H)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(C[5]C[5]2H){1|C<4>,1|S<2>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(CCC)(H)	127.7500	0.000	1	127.7500	0.000	1	127.7500	0.000	1	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|B<4>,1|C<4>}	N[5a](Ge[5a]N[5a]B)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	123.4545	0.603	2	123.4545	0.364	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Br<1>,1|C<4>}	N[5a](Ge[5a]N[5a]Br)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.3370	0.021	2	122.3370	0.000	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<2>,1|C<4>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	123.1535	0.331	4	123.1535	0.109	4	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<2>,1|C<4>}	N[5a](Ge[5a]N[5a]C)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	121.8095	0.524	2	121.8095	0.275	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]Cd)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cd<4>,1|C<4>}	N[5a](Ge[5a]N[5a]Cd)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	121.8905	0.042	2	121.8905	0.002	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Cl<1>,1|C<4>}	N[5a](Ge[5a]N[5a]Cl)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	124.0795	0.207	2	124.0795	0.043	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|N<3>}	N[5a](Ge[5a]N[5a]N)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.0645	0.042	2	122.0645	0.002	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|O<2>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CC3){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	124.5030	0.582	4	124.5030	0.339	4	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|O<2>}	N[5a](Ge[5a]N[5a]O)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.7388	1.355	4	122.7388	1.837	4	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|C<4>,1|S<2>}	N[5a](Ge[5a]N[5a]S)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.8710	0.103	2	122.8710	0.011	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	Ge[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH)	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]C)(CCH){1|Se<2>,1|C<4>}	N[5a](Ge[5a]N[5a]Se)(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CCH)(H)	122.2800	0.054	2	122.2800	0.003	2	122.9698	1.062	28	123.2050	5.695	128	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-3:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(NHN)(OFe)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(NHN)(OFe)	123.1630	0.000	1	123.1630	0.000	1	123.1630	0.000	1	123.1630	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.4885	0.907	2	124.4885	0.823	2	124.5602	0.388	4	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C)2(CH3)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.6320	0.566	2	124.6320	0.320	2	124.5602	0.388	4	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a,5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC)	N[5a](C[5a]C[5a,5a]C)2(CC[6a]HH)	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]C)(CCC){1|C<4>,1|S<4>,2|C<3>}	N[5a](C[5a]C[5a,5a]C)2(CC[6a]HH){1|C<3>,1|N<3>}	C(C[5a]C[5a,5a]N[5a])(CCH)(COO)	123.3780	0.000	1	123.3780	0.000	1	123.3780	0.000	1	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|Mn<5>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.8040	0.000	1	124.8040	0.000	1	124.1215	0.932	2	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:C-3:N[5a]-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(N[5a]C[5a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|Ni<4>,1|C<3>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	123.4390	0.000	1	123.4390	0.000	1	124.1215	0.932	2	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:N-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CCO)(NHS)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CCN){1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCO)(NHS)	124.2710	0.000	1	124.2710	0.000	1	124.2710	0.000	1	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCC)	123.5835	0.022	2	123.5835	0.000	2	123.1132	1.293	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCP)	123.5280	0.000	1	123.5280	0.000	1	123.1132	1.293	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)	123.7840	0.000	1	123.7840	0.000	1	123.1132	1.293	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C)	121.0870	0.000	1	121.0870	0.000	1	123.1132	1.293	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.3485	0.289	2	124.3485	0.084	2	124.8986	0.519	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.9010	0.000	1	124.9010	0.000	1	124.8986	0.519	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	126.0740	0.000	1	126.0740	0.000	1	124.8986	0.519	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CHHO)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CHHO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	124.8210	0.000	1	124.8210	0.000	1	124.8986	0.519	5	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])2(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[5a]C){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])2(CCH)	124.3270	0.000	1	124.3270	0.000	1	124.3270	0.000	1	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6]-3:N-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6]C[6]2)(NCH)	122.8815	1.759	2	122.8815	3.093	2	122.8815	3.093	2	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<4>}	N[5a](C[5a]C[5a]C)2(CC[6a]HH){2|C<4>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	126.2690	0.000	1	126.2690	0.000	1	123.7703	6.054	6	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]C){2|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHH)	122.9410	0.000	1	122.9410	0.000	1	123.7703	6.054	6	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CC[6a]C){1|H<1>,3|C<3>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)	120.1660	0.000	1	120.1660	0.000	1	123.7703	6.054	6	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CBH)	122.9200	0.000	1	122.9200	0.000	1	123.7703	6.054	6	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]C)2(CC[6a]HH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(CC[6a]HH){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]H)	123.4680	0.000	1	123.4680	0.000	1	123.7703	6.054	6	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:C-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C)	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]2)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>}	N[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,1|N<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]2)	126.8580	0.000	1	126.8580	0.000	1	123.7703	6.054	6	123.9594	2.127	27	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:4:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:C-4:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCC){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	123.6340	0.000	1	123.6340	0.000	1	123.6340	0.000	1	123.6340	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO)	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CF3)(O)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO){1|C<3>,1|C<4>}	N[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(CF3)(O)	123.5810	0.000	1	123.5810	0.000	1	123.5810	0.000	1	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CCHH)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCHH)(O)	123.6260	0.236	2	123.6260	0.056	2	122.2617	5.612	3	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CCO){1|H<1>,1|N<3>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6]HH)(O)	119.5330	0.000	1	119.5330	0.000	1	122.2617	5.612	3	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCl2C)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CCl2C)(O)	121.8480	0.666	4	121.8480	0.443	4	122.2898	1.801	9	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCl2H)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CCl2H)(O)	123.5950	0.000	1	123.5950	0.000	1	122.2898	1.801	9	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){1|H<1>,1|N<3>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	120.8150	0.000	1	120.8070	0.000	2	122.2898	1.801	9	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CCl3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CCl3)(O)	120.7990	0.000	1	120.8070	0.000	2	122.2898	1.801	9	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3)	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(CH3){2|H<1>}	C(C[5a]C[5a]N[5a])(CN[5]HH)(O)	124.0035	0.568	2	124.0035	0.322	2	122.2898	1.801	9	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Rh)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Rh){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	122.0135	0.271	2	122.0135	0.073	2	122.0135	0.073	2	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CCO){2|C<3>,2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	122.1580	0.000	1	122.1580	0.000	1	123.4150	3.160	2	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:C-4:O-1:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CH3)(O)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(SC[6a]OO){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(O)	124.6720	0.000	1	124.6720	0.000	1	123.4150	3.160	2	122.4606	2.045	17	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:C-4:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Rh)	C(C[5a]C[5a]N[5a])(CH3)(ORh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PC[6a]2Rh){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(ORh)	125.0180	0.014	2	125.0180	0.000	2	124.3107	2.183	7	124.3107	2.183	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:C-4:O-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Rh)	C(C[5a]C[5a]N[5a])(CH3)(ORh)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	N[5a](C[5a]C[5a]C)(C[5a]C[5a]H)(PN[5a]2Rh){2|H<1>}	C(C[5a]C[5a]N[5a])(CH3)(ORh)	124.0278	1.710	5	124.0278	2.925	5	124.3107	2.183	7	124.3107	2.183	7	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	C(C[5a]C[5a]N[5a])(CH3)(CHH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CCC){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CH3)(CHH)	121.3490	0.000	1	121.3490	0.000	1	122.8905	4.752	2	123.3347	2.968	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-4:C-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(CHHO)(CHH)	124.4320	0.000	1	124.4320	0.000	1	122.8905	4.752	2	123.3347	2.968	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:4:3:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[3]-4:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	124.2230	0.000	1	124.2230	0.000	1	124.2230	0.000	1	123.3347	2.968	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:4:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	N[5a](C[5a]C[5a]C)(C[6]C[6]2H)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|H<1>,2|C<4>}	N[5a](C[5a]C[5a]C)(C[6]C[6]2H)(N[5a]N[5a]){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	122.8400	0.000	1	122.8400	0.000	1	122.8400	0.000	1	122.8400	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	3:4:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[6a]-3:B[5a]-4:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH)	N[5a](C[6a]C[6a,6a]C[6a])(B[5a]O[5a]FF)(C[5a]C[5a]C)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]O[5a]C)(CCH){2|C<3>,2|F<1>}	N[5a](C[6a]C[6a,6a]C[6a])(B[5a]O[5a]FF)(C[5a]C[5a]C){1|H<1>,1|N<2>,3|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:2:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(CHO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(H)(O)	124.6130	0.000	1	124.6130	0.000	1	124.6130	0.000	1	124.6130	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:2:	3:2:1:	C[5a]-3:N[5a]-3:C-3:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO)	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(COO){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N[5a](C[6]C[6]O[6]H)(C[5a]C[5a]C)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	C(C[5a]C[5a]N[5a])(OC)(O)	124.4120	0.000	1	124.4120	0.000	1	124.4120	0.000	1	125.5920	2.785	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:2:	3:2:1:	N[5a]-3:C[5a]-3:C-3:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:O-2:O-1:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO)	N[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]C)(N[5a]N[5a])	C(C[5a]C[5a]N[5a])(OC)(O)	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(COO){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]C)(N[5a]N[5a]){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(OC)(O)	126.7720	0.000	1	126.7720	0.000	1	126.7720	0.000	1	125.5920	2.785	2	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:3:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	B[5,5a]-4:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:H-1:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN)	N[5a](B[5,5a]N[5a,6a]O[5]2)(C[5a]C[5a,6a]C)(C[6a]C[6a]2)	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5,5a]C[6a])(CHN){1|H<1>,2|O<2>,4|C<3>}	N[5a](B[5,5a]N[5a,6a]O[5]2)(C[5a]C[5a,6a]C)(C[6a]C[6a]2){4|C<3>,4|C<4>}	C(C[5a]C[5a,6a]N[5a])(NC[6a]B)(H)	123.0030	0.000	1	123.0030	0.000	1	123.0030	0.000	1	125.4520	4.870	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2{1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	126.0670	0.000	1	126.6765	0.743	2	126.6765	0.743	2	125.4520	4.870	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:C-3:H-1:	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	N[5a](C[5,6]C[5,6]2H)(C[5a]C[5a]C)2{1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	127.2860	0.000	1	126.6765	0.743	2	126.6765	0.743	2	125.4520	4.870	3	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:3:	3:3:3:	N[5a]-3:C[5a]-3:C-3:	C[5]-4:C[5a]-3:C[5a]-3:	C[5]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(C[5a]C[5a]H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|N<3>,3|H<1>}	N[5a](C[5]C[5]N[5]H)(C[5a]C[5a]C)(C[5a]C[5a]H){2|H<1>,4|C<3>}	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	125.1570	0.000	1	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCCH){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	126.4500	1.208	3	126.4500	1.459	3	125.9210	1.281	6	125.9210	1.281	6	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CCHH){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.5145	1.310	2	125.5145	1.717	2	125.9210	1.281	6	125.9210	1.281	6	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP2	C[5a]	N[5a]	C	3:3:3:	4:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	B[5a]-4:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH)	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(CCH)(H)	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(CCH){2|F<1>}	N[5a](B[5a]O[5a]FF)(C[5a]C[5a]C)(CC[6a]HH){1|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(H)	125.1470	0.000	1	125.1470	0.000	1	125.9210	1.281	6	125.9210	1.281	6	123.4468	9.603	2376	123.4820	9.695	2591
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a,5a]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N)	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	N[5a,5a](C[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]N){1|C<2>,1|C<3>,2|H<1>}	C(C[5a]N[5a,5a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	123.9730	0.000	1	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a,6]	C	3:3:3:	3:3:3:	3:3:3:	N[5a,6]-3:C-3:C[5a]-3:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]O)(C[5a]C[5a]C)	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	N[5a,6](C[5a,6]C[5a]C[6])(C[6]N[5a,6]O)(C[5a]C[5a]C){2|H<1>,3|C<3>}	C(C[5a]N[5a,6]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	129.4300	0.000	1	129.4300	0.000	1	129.4300	0.000	1	129.4300	0.000	1	129.4300	0.000	1	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|O<2>}	N[5a](C[5a]C[5a]C)2(H){2|O<2>}	C(C[5a]C[5a]N[5a])2(H)	129.5585	0.545	2	129.5585	0.297	2	129.5585	0.297	2	129.5585	0.297	2	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)	126.9670	0.000	1	126.9670	0.000	1	124.4065	6.697	21	124.7142	6.655	24	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	120.7502	0.223	6	120.7502	0.050	6	124.4065	6.697	21	124.7142	6.655	24	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	125.8592	1.267	13	125.8592	1.605	13	124.4065	6.697	21	124.7142	6.655	24	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)	124.8990	0.000	1	124.8990	0.000	1	124.4065	6.697	21	124.7142	6.655	24	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)	125.5120	0.000	1	125.5120	0.000	1	125.5120	0.000	1	124.7142	6.655	24	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	N[5a](C[5a]C[5a]C)2(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	N[5a](C[5a]C[5a]C)2(H){2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	127.5470	0.670	2	127.5470	0.449	2	127.5470	0.449	2	124.7142	6.655	24	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:1:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:O-1:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(CCH)(O)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCO){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){1|C<4>,1|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CCH)(O)	122.1840	0.000	1	122.1840	0.000	1	122.1840	0.000	1	122.1840	0.000	1	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:3:	3:3:4:	N[5a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:C-4:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2)	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(C[6a]N[6a]2){2|H<1>,4|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(CCHH)	121.4240	0.000	1	121.4240	0.000	1	121.4240	0.000	1	121.4240	0.000	1	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	122.3100	0.233	2	122.3100	0.054	2	122.7697	0.661	3	122.7697	0.661	3	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:O-1:	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(H)(O)	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]S)(CHO){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|Cl<1>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(H)(O)	123.6890	0.000	1	123.6890	0.000	1	122.7697	0.661	3	122.7697	0.661	3	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]H){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)	125.7690	0.000	1	125.7690	0.000	1	125.7690	0.000	1	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	122.8510	0.000	1	122.8510	0.000	1	122.8510	0.000	1	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CC[6a]O){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){4|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	120.4990	0.000	1	120.4990	0.000	1	120.4990	0.000	1	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CCC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CCC)(H)	121.2300	0.000	1	121.2300	0.000	1	121.3267	0.567	7	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	122.3190	0.000	1	121.3738	0.895	4	121.3267	0.567	7	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CC[6a]H)(H)	121.0587	0.864	3	121.3738	0.895	4	121.3267	0.567	7	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CHH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCH){4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a]N[5a])(CHH)(H)	121.8710	0.000	1	121.8710	0.000	1	121.3267	0.567	7	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C-3:H-1:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCH){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|H<1>,1|S<2>,2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5a]H)(H)	120.6910	0.000	1	120.6910	0.000	1	121.3267	0.567	7	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){1|C<4>,1|H<1>,2|C<3>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	124.5280	0.000	1	124.5280	0.000	1	123.3690	2.687	2	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:1:	C[5a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:O-1:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(SC[6a]OO){2|C<3>,2|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(O)	122.2100	0.000	1	122.2100	0.000	1	123.3690	2.687	2	122.0953	2.735	12	123.8849	7.487	44	124.0073	7.822	46
727	813	930	0:SP2_SP2_SP3	C[5a]	N[5a]	C	3:3:3:	3:3:4:	3:3:2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:C[6a]-3:S-2:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S)	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]S){1|H<1>,3|C<3>}	N[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(SC[6a])	121.6150	0.000	1	121.6150	0.000	1	121.6150	0.000	1	121.6150	0.000	1	123.8849	7.487	44	124.0073	7.822	46